diff --git a/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..4b97e534e1a28ea73eee84c400b0a3b36b7dc9a6 --- /dev/null +++ b/1_data_prepare/data/disp-01/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +4.967141526503473202e-03 9.069802979834418188e-01 1.799292127002908748e+00 2.680675598716752095e+00 1.785919621569605154e+00 2.669627122996534041e+00 3.557919756965172819e+00 4.456492234138586639e+00 -5.443827241334956400e-03 8.955069796117192116e-01 1.777482932739669286e+00 2.664672889001953315e+00 1.785588634806531960e+00 2.677218610641961760e+00 3.565843514890849608e+00 4.451551555065028865e+00 +-1.382643011044839979e-03 8.894084656830496538e-01 1.791174346143066254e+00 2.670615821359248798e+00 -1.913280243615145954e-02 8.816216882299026114e-01 1.769376961852985986e+00 2.675925280331327372e+00 1.784609224751297241e+00 2.669243611391589166e+00 3.585522779547214434e+00 4.466975446256263638e+00 1.763903297630460720e+00 2.682634664079873943e+00 3.563988960762118907e+00 4.454143609436169271e+00 +6.476885379606852830e-03 8.894086298613588237e-01 -4.694743854864058367e-03 8.870927018967698086e-01 1.766250820540085309e+00 2.678392471610723025e+00 1.798156486535431364e+00 2.661002516434721521e+00 1.771990063090025380e+00 2.672333060791116655e+00 1.783365026608960680e+00 2.663041561792326650e+00 3.553718137234052943e+00 4.460463679950583682e+00 3.552214777818699432e+00 4.469321219399007283e+00 diff --git a/1_data_prepare/data/disp-01/reconstruction/calc.py b/1_data_prepare/data/disp-01/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-01/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-01/reconstruction/hpro.log b/1_data_prepare/data/disp-01/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..fa5225f581601d64ce66ef09ea47575a4ce1f499 --- /dev/null +++ b/1_data_prepare/data/disp-01/reconstruction/hpro.log @@ -0,0 +1,26 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +TypeError: only 0-dimensional arrays can be converted to Python scalars + +The above exception was the direct cause of the following exception: + +Traceback (most recent call last): + File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/utils.py", line 191, in g + return f(*args, **kwargs) + ^^^^^^^^^^^^^^^^^^ + File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/utils.py", line 274, in g + ret = f(*args, **kwargs) + ^^^^^^^^^^^^^^^^^^ + File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/kernel.py", line 99, in __init__ + stru1 = Structure.from_bgw(vscdir) + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/structure.py", line 87, in from_bgw + obj.read_header() + File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/bgwio.py", line 70, in read_header + self.tau[iat, d] = rec[iat*4+d] + ~~~~~~~~^^^^^^^^ +ValueError: setting an array element with a sequence. diff --git a/1_data_prepare/data/disp-01/scf/diamond.save/C.upf b/1_data_prepare/data/disp-01/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-01/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.000017816210 0.001797963264 -0.000405436903 + C 0.122208690513 0.127134912075 0.127134866048 + C 0.998204019523 1.000479820158 0.503947465560 + C 0.122937051458 0.125757286211 0.625763768018 + C -0.005438968810 0.500603202528 0.000075132968 + C 0.124808948334 0.626072036619 0.122351603613 + C 0.001347587809 0.502761323794 0.494693052221 + C 0.123414012222 0.622591739990 0.626775301500 + C 0.499305174848 -0.002531958076 0.001005794004 + C 0.623222553325 0.125959690158 0.125093570337 + C 0.503420924547 -0.003458763697 0.501771893464 + C 0.625924323228 0.120653070520 0.626381661947 + C 0.495098514483 0.501177947393 -0.000592403252 + C 0.625999402334 0.624481024582 0.126070871229 + C 0.497667539384 0.498187459241 0.501488323539 + C 0.626845146711 0.626118470408 0.621863463407 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-01/scf/pw.out b/1_data_prepare/data/disp-01/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..7b0ce4cab8c0802c27ad35f3585520d7924a472e --- /dev/null +++ b/1_data_prepare/data/disp-01/scf/pw.out @@ -0,0 +1,511 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 2:40 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 11074 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0019693 -0.0005482 0.0025679 ) + 2 C tau( 2) = ( 0.3595918 0.3526250 0.3526251 ) + 3 C tau( 3) = ( 2.1275815 2.1243630 2.8265658 ) + 4 C tau( 4) = ( 1.0628113 1.0588229 0.3517069 ) + 5 C tau( 5) = ( 0.7080661 -0.0075856 0.7002680 ) + 6 C tau( 6) = ( 1.0584309 0.3495378 1.0619061 ) + 7 C tau( 7) = ( 1.4106135 0.7015074 0.7129177 ) + 8 C tau( 8) = ( 1.7668718 1.0609279 1.0550115 ) + 9 C tau( 9) = ( -0.0021583 0.7075466 0.7025434 ) + 10 C tau( 10) = ( 0.3550429 1.0582788 1.0595037 ) + 11 C tau( 11) = ( 0.7047212 1.4215573 0.7070533 ) + 12 C tau( 12) = ( 1.0564666 1.7710281 1.0558199 ) + 13 C tau( 13) = ( 0.7079349 0.6993372 1.4089477 ) + 14 C tau( 14) = ( 1.0614407 1.0635880 1.7684464 ) + 15 C tau( 15) = ( 1.4137550 1.4130198 1.4083516 ) + 16 C tau( 16) = ( 1.7649130 1.7659406 1.7719581 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.4 secs + + total energy = -192.47632006 Ry + estimated scf accuracy < 0.86134794 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.52676654 Ry + estimated scf accuracy < 0.02999908 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-05, avg # of iterations = 3.6 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.53865404 Ry + estimated scf accuracy < 0.00066342 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.04E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.53937844 Ry + estimated scf accuracy < 0.00008391 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.31E-07, avg # of iterations = 3.6 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.53939832 Ry + estimated scf accuracy < 0.00000552 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.62E-09, avg # of iterations = 4.5 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.53940111 Ry + estimated scf accuracy < 0.00000091 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.41E-09, avg # of iterations = 3.4 + + total cpu time spent up to now is 6.8 secs + + total energy = -192.53940126 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.14E-11, avg # of iterations = 5.0 + + total cpu time spent up to now is 7.9 secs + + total energy = -192.53940128 Ry + estimated scf accuracy < 9.2E-09 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.44E-11, avg # of iterations = 2.1 + + total cpu time spent up to now is 8.7 secs + + total energy = -192.53940128 Ry + estimated scf accuracy < 1.1E-10 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.66E-13, avg # of iterations = 6.0 + + total cpu time spent up to now is 10.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1336 -2.4216 -2.3804 -2.3297 -2.3158 -0.0812 -0.0569 -0.0203 + 0.0050 0.4948 0.5349 0.5881 0.6154 0.6350 0.6539 7.0028 + 7.0191 7.0490 7.0573 7.0746 7.0862 10.4407 10.4753 10.5123 + 10.5429 10.5763 10.6135 10.6339 10.6539 13.3232 13.3740 13.4247 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3673 -5.1205 -2.4309 -2.3818 -2.3412 -1.5798 -1.5244 -1.4828 + 1.2855 1.3367 1.3742 3.0671 3.1385 3.1720 3.9813 5.6645 + 5.7014 5.7456 7.6805 7.7143 7.7315 8.3142 8.3739 8.4254 + 9.3549 9.3583 9.4114 9.6557 11.0101 11.0737 12.3217 12.3940 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1128 -4.1177 -3.5162 -3.4678 -3.4117 -3.3940 1.0549 1.1094 + 1.1486 1.1718 2.7522 2.7884 2.8378 2.8778 5.5083 5.5331 + 5.5522 5.5777 6.1696 7.6158 7.6506 7.7002 7.7421 8.0454 + 8.0596 10.3136 10.3796 10.4129 10.4690 10.7999 10.8114 11.1630 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1068 -5.3887 -5.3242 -3.1981 -3.1587 -0.7233 -0.5857 -0.5667 + 1.6064 1.6502 2.4098 3.9755 4.6219 4.6847 5.5187 5.5359 + 6.0208 6.0394 6.1272 6.1668 7.4018 7.4439 7.6690 8.5045 + 8.5434 8.6059 8.6726 9.4795 9.5852 9.9359 9.9433 12.0000 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3673 -5.1205 -2.4459 -2.3656 -2.3352 -1.5937 -1.5157 -1.4786 + 1.2821 1.3186 1.3784 3.0502 3.1233 3.1772 3.9938 5.6776 + 5.7252 5.7586 7.6697 7.6969 7.7345 8.3224 8.3995 8.4421 + 9.3393 9.3698 9.4023 9.6524 11.0119 11.0618 12.3196 12.3615 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3676 -5.1192 -2.4249 -2.3864 -2.3472 -1.5719 -1.5294 -1.4930 + 1.3082 1.3450 1.3701 3.1000 3.1461 3.1709 3.9649 5.6391 + 5.6854 5.7151 7.6893 7.7220 7.7465 8.2853 8.3521 8.3998 + 9.3700 9.3937 9.4350 9.6212 11.0345 11.0650 12.3503 12.3902 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3674 -5.1200 -2.4105 -2.3937 -2.3513 -1.5540 -1.5354 -1.4978 + 1.3004 1.3392 1.3551 3.0949 3.1289 3.1600 3.9810 5.6666 + 5.7022 5.7406 7.6823 7.7098 7.7306 8.3177 8.3765 8.4237 + 9.3492 9.3819 9.4164 9.6321 10.9960 11.0758 12.3308 12.3950 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1127 -4.1188 -3.5099 -3.4594 -3.4451 -3.3736 1.0805 1.1155 + 1.1374 1.1467 2.7614 2.7949 2.8138 2.8884 5.5223 5.5376 + 5.5512 5.5629 6.1743 7.6204 7.6501 7.6857 7.7597 8.0313 + 8.0655 10.3412 10.3641 10.3845 10.4624 10.8129 10.8259 11.1486 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1128 -4.1175 -3.5202 -3.4607 -3.4219 -3.3864 1.0709 1.0850 + 1.1436 1.1829 2.7393 2.8122 2.8272 2.8757 5.5128 5.5248 + 5.5640 5.5751 6.1737 7.6078 7.6750 7.6919 7.7466 8.0320 + 8.0577 10.3333 10.3570 10.4015 10.4737 10.7916 10.8404 11.1430 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1079 -5.3872 -5.3238 -3.2126 -3.1449 -0.7499 -0.5843 -0.5416 + 1.6153 1.6503 2.4027 3.9743 4.6153 4.7018 5.4790 5.5673 + 5.9699 6.0270 6.1653 6.1909 7.4089 7.4238 7.6796 8.4767 + 8.5528 8.6087 8.6838 9.4993 9.5596 9.9035 9.9848 11.9991 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1072 -5.3779 -5.3350 -3.1955 -3.1594 -0.7299 -0.5985 -0.5443 + 1.5995 1.6358 2.4193 3.9790 4.6159 4.6652 5.5112 5.5720 + 6.0071 6.0534 6.1140 6.1919 7.4009 7.4311 7.6911 8.4978 + 8.5703 8.6154 8.6567 9.4840 9.5402 9.9304 9.9746 11.9723 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1076 -5.3770 -5.3351 -3.1904 -3.1678 -0.7166 -0.5964 -0.5681 + 1.6313 1.6532 2.3972 3.9686 4.6586 4.6871 5.4932 5.5200 + 6.0187 6.0506 6.1032 6.1662 7.4238 7.4453 7.6515 8.4813 + 8.5351 8.6022 8.6870 9.5048 9.5851 9.9120 9.9490 12.0248 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1063 -5.3915 -5.3222 -3.2193 -3.1341 -0.7300 -0.6092 -0.5362 + 1.5959 1.6408 2.4225 3.9801 4.5809 4.6936 5.4975 5.5833 + 6.0028 6.0520 6.1301 6.1855 7.3937 7.4342 7.6915 8.4911 + 8.5547 8.6372 8.6675 9.4734 9.5418 9.9279 9.9853 11.9677 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1083 -5.3880 -5.3222 -3.1890 -3.1709 -0.7118 -0.6003 -0.5687 + 1.6316 1.6549 2.3937 3.9708 4.6666 4.6789 5.4789 5.5274 + 6.0189 6.0557 6.1115 6.1663 7.4246 7.4454 7.6420 8.4980 + 8.5321 8.5976 8.6817 9.4838 9.6030 9.9096 9.9494 12.0270 + + highest occupied level (ev): 13.4247 + +! total energy = -192.53940128 Ry + estimated scf accuracy < 9.6E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.99469943 Ry + hartree contribution = 15.45632347 Ry + xc contribution = -69.42366647 Ry + ewald contribution = -204.56675771 Ry + + convergence has been achieved in 10 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00523178 -0.00912726 -0.00992415 + atom 2 type 1 force = -0.01768401 0.00592392 -0.00824043 + atom 3 type 1 force = -0.02351390 -0.00570488 -0.00063987 + atom 4 type 1 force = -0.00405119 0.01374841 0.01659904 + atom 5 type 1 force = -0.00435650 0.02751205 0.02040326 + atom 6 type 1 force = 0.00747844 -0.00954303 -0.00242523 + atom 7 type 1 force = 0.00644868 0.01542642 -0.02445144 + atom 8 type 1 force = 0.00198789 -0.01093513 0.01827016 + atom 9 type 1 force = 0.01910678 0.00126251 0.00940947 + atom 10 type 1 force = -0.00596404 0.00549294 -0.00035661 + atom 11 type 1 force = 0.00416778 -0.03880478 -0.00466453 + atom 12 type 1 force = 0.02224914 -0.00460844 0.00869958 + atom 13 type 1 force = -0.01172377 0.02630731 0.02501124 + atom 14 type 1 force = 0.00210371 -0.02962517 -0.03432146 + atom 15 type 1 force = -0.00236832 0.00984053 0.01391417 + atom 16 type 1 force = 0.00088753 0.00283461 -0.02728318 + The non-local contrib. to forces + atom 1 type 1 force = -0.00188522 -0.00683723 -0.01021586 + atom 2 type 1 force = -0.01722460 -0.00037178 -0.00560621 + atom 3 type 1 force = -0.01917441 -0.01010246 -0.00065601 + atom 4 type 1 force = -0.00645845 0.00723465 0.00782876 + atom 5 type 1 force = -0.00190727 0.02272644 0.01788352 + atom 6 type 1 force = 0.00949594 0.00239540 -0.00455780 + atom 7 type 1 force = 0.01051330 0.01382287 -0.02368789 + atom 8 type 1 force = 0.00231960 -0.00643614 0.01447446 + atom 9 type 1 force = 0.01358370 0.00055253 0.00773704 + atom 10 type 1 force = -0.00493637 0.00587804 0.00006615 + atom 11 type 1 force = 0.00526719 -0.02756049 -0.00198553 + atom 12 type 1 force = 0.01736442 -0.00504339 0.00701794 + atom 13 type 1 force = -0.00800128 0.02037744 0.01586778 + atom 14 type 1 force = -0.00180632 -0.02084991 -0.01809748 + atom 15 type 1 force = -0.00282564 0.00424753 0.01394731 + atom 16 type 1 force = 0.00548658 0.00003442 -0.01990124 + The ionic contribution to forces + atom 1 type 1 force = 0.04265290 0.00537223 0.00369527 + atom 2 type 1 force = -0.01323696 0.10956467 0.00482446 + atom 3 type 1 force = -0.11392507 0.05569745 0.05490481 + atom 4 type 1 force = -0.01524941 0.04755651 0.13839128 + atom 5 type 1 force = -0.03886003 0.08580363 0.07044036 + atom 6 type 1 force = -0.03480334 -0.10398161 -0.00631514 + atom 7 type 1 force = -0.05824691 0.05427444 -0.02748732 + atom 8 type 1 force = -0.02327472 0.00290114 0.07875755 + atom 9 type 1 force = 0.11956748 -0.04199152 -0.02745186 + atom 10 type 1 force = 0.02391415 -0.03260787 -0.00222591 + atom 11 type 1 force = 0.05490765 -0.20100311 -0.03955315 + atom 12 type 1 force = 0.12554045 -0.05615090 0.05159230 + atom 13 type 1 force = -0.04218583 0.06465833 0.07891742 + atom 14 type 1 force = 0.03121991 -0.07879242 -0.19020906 + atom 15 type 1 force = 0.01848231 0.03905967 -0.04189239 + atom 16 type 1 force = -0.07650258 0.04963936 -0.14638863 + The local contribution to forces + atom 1 type 1 force = -0.03539226 -0.00775364 -0.00397992 + atom 2 type 1 force = 0.01218278 -0.10265545 -0.00767153 + atom 3 type 1 force = 0.10802018 -0.05144062 -0.05494294 + atom 4 type 1 force = 0.01734355 -0.04040532 -0.12826475 + atom 5 type 1 force = 0.03626601 -0.07956970 -0.06656150 + atom 6 type 1 force = 0.03299871 0.09103216 0.00791365 + atom 7 type 1 force = 0.05433305 -0.05190820 0.02565995 + atom 8 type 1 force = 0.02322470 -0.00785607 -0.07410248 + atom 9 type 1 force = -0.11305042 0.04241119 0.02929419 + atom 10 type 1 force = -0.02512011 0.03247747 0.00173226 + atom 11 type 1 force = -0.05536364 0.18749956 0.03655833 + atom 12 type 1 force = -0.11930336 0.05619962 -0.04930500 + atom 13 type 1 force = 0.03802880 -0.05747363 -0.06822457 + atom 14 type 1 force = -0.02736978 0.06864331 0.17213341 + atom 15 type 1 force = -0.01816860 -0.03291375 0.04220034 + atom 16 type 1 force = 0.07155311 -0.04636029 0.13745021 + The core correction contribution to forces + atom 1 type 1 force = -0.00014318 0.00009136 0.00057537 + atom 2 type 1 force = 0.00059454 -0.00061564 0.00021069 + atom 3 type 1 force = 0.00156616 0.00013970 0.00005043 + atom 4 type 1 force = 0.00031455 -0.00063696 -0.00135785 + atom 5 type 1 force = 0.00014635 -0.00145232 -0.00136031 + atom 6 type 1 force = -0.00021042 0.00100946 0.00053401 + atom 7 type 1 force = -0.00014722 -0.00076402 0.00106370 + atom 8 type 1 force = -0.00027925 0.00045295 -0.00086222 + atom 9 type 1 force = -0.00099832 0.00029168 -0.00016983 + atom 10 type 1 force = 0.00017677 -0.00025197 0.00007184 + atom 11 type 1 force = -0.00064444 0.00226350 0.00031663 + atom 12 type 1 force = -0.00135593 0.00038839 -0.00060719 + atom 13 type 1 force = 0.00043488 -0.00125415 -0.00154587 + atom 14 type 1 force = 0.00005771 0.00137336 0.00185472 + atom 15 type 1 force = 0.00014231 -0.00055296 -0.00033954 + atom 16 type 1 force = 0.00035165 -0.00047724 0.00156036 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000045 0.00000001 0.00000098 + atom 2 type 1 force = 0.00000023 0.00000211 0.00000214 + atom 3 type 1 force = -0.00000076 0.00000104 0.00000384 + atom 4 type 1 force = -0.00000144 -0.00000048 0.00000158 + atom 5 type 1 force = -0.00000156 0.00000399 0.00000118 + atom 6 type 1 force = -0.00000245 0.00000157 0.00000003 + atom 7 type 1 force = -0.00000354 0.00000133 0.00000011 + atom 8 type 1 force = -0.00000244 0.00000299 0.00000283 + atom 9 type 1 force = 0.00000435 -0.00000138 -0.00000008 + atom 10 type 1 force = 0.00000151 -0.00000273 -0.00000096 + atom 11 type 1 force = 0.00000102 -0.00000424 -0.00000082 + atom 12 type 1 force = 0.00000356 -0.00000216 0.00000152 + atom 13 type 1 force = -0.00000033 -0.00000068 -0.00000354 + atom 14 type 1 force = 0.00000219 0.00000048 -0.00000306 + atom 15 type 1 force = 0.00000131 0.00000004 -0.00000156 + atom 16 type 1 force = -0.00000123 -0.00000164 -0.00000389 + + Total force = 0.107675 Total SCF correction = 0.000015 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.49s WALL ( 1 calls) + electrons : 8.29s CPU 9.43s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.36s CPU 0.44s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.03s WALL ( 1 calls) + + Called by electrons: + c_bands : 7.53s CPU 8.53s WALL ( 10 calls) + sum_band : 0.70s CPU 0.82s WALL ( 10 calls) + v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) + + Called by c_bands: + init_us_2 : 0.14s CPU 0.16s WALL ( 308 calls) + init_us_2:cp : 0.14s CPU 0.16s WALL ( 308 calls) + cegterg : 7.21s CPU 8.20s WALL ( 140 calls) + + Called by *egterg: + cdiaghg : 0.64s CPU 0.66s WALL ( 666 calls) + h_psi : 5.58s CPU 6.59s WALL ( 680 calls) + g_psi : 0.02s CPU 0.02s WALL ( 526 calls) + + Called by h_psi: + h_psi:calbec : 0.65s CPU 0.71s WALL ( 680 calls) + vloc_psi : 4.11s CPU 5.05s WALL ( 680 calls) + add_vuspsi : 0.77s CPU 0.79s WALL ( 680 calls) + + General routines + calbec : 0.70s CPU 0.77s WALL ( 736 calls) + fft : 0.03s CPU 0.05s WALL ( 120 calls) + ffts : 0.00s CPU 0.00s WALL ( 10 calls) + fftw : 4.36s CPU 5.34s WALL ( 36276 calls) + + Parallel routines + + PWSCF : 8.84s CPU 10.16s WALL + + + This run was terminated on: 13: 2:50 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-01/scf/pw2bgw.in b/1_data_prepare/data/disp-01/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-01/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-01/scf/pw2bgw.out b/1_data_prepare/data/disp-01/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..b83686f14935137d16a638ffbe5f31eab7855b62 --- /dev/null +++ b/1_data_prepare/data/disp-01/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:39:54 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 14265 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.07s CPU 0.10s WALL + + + This run was terminated on: 11:39:55 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..0a478bf32880e315e4fdd2d99da85a5ce747d7ce --- /dev/null +++ b/1_data_prepare/data/disp-02/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +3.436182894542690221e-03 8.878991766260129204e-01 1.793809994076762004e+00 2.672157874527611110e+00 1.778708256483187089e+00 2.663287932053041818e+00 3.566279896498420143e+00 4.452298799598795931e+00 -3.582603910543848396e-04 8.999690244681611828e-01 1.784417606624323582e+00 2.678821123996575349e+00 1.775415062833184843e+00 2.678537509379795178e+00 3.567970773207095991e+00 4.455473375677988734e+00 +-1.763040154147037242e-02 8.849807794297364083e-01 1.792812800043906529e+00 2.678562632599024163e+00 -1.856589765691078970e-03 8.998752576477198062e-01 1.793535327828794435e+00 2.678863954338842834e+00 1.799146435402737332e+00 2.676120468968226085e+00 3.547124308583497587e+00 4.473528937580085518e+00 1.778482428425644857e+00 2.669952396249588134e+00 3.576686447611668651e+00 4.454828915611749984e+00 +3.240839692399888426e-03 8.978667623110370144e-01 -8.392175223936310449e-03 9.015054506940277657e-01 1.772436649124817798e+00 2.688812398563757977e+00 1.787116359107616015e+00 2.690630363940321512e+00 1.757302547833501372e+00 2.672259924785261198e+00 1.781303279982321186e+00 2.670067296103947996e+00 3.576154018886165353e+00 4.463882671471050223e+00 3.559979466777742019e+00 4.444114847671561286e+00 diff --git a/1_data_prepare/data/disp-02/reconstruction/calc.py b/1_data_prepare/data/disp-02/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-02/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-02/reconstruction/hpro.log b/1_data_prepare/data/disp-02/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..494f1403bdee934f0c5969bd68207f92540ed4f6 --- /dev/null +++ b/1_data_prepare/data/disp-02/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1184 blocks + 10%|████ | 119/1184 [00:17<02:38, 6.73it/s] + 20%|████████ | 238/1184 [00:31<02:00, 7.86it/s] + 30%|████████████ | 357/1184 [00:45<01:44, 7.95it/s] + 40%|████████████████ | 476/1184 [01:00<01:28, 7.99it/s] + 50%|████████████████████ | 595/1184 [01:16<01:15, 7.79it/s] + 60%|████████████████████████ | 714/1184 [01:30<00:59, 7.94it/s] + 70%|████████████████████████████▏ | 833/1184 [01:48<00:46, 7.52it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:05<00:31, 7.42it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:19<00:14, 7.70it/s] +100%|████████████████████████████████████████| 1184/1184 [02:33<00:00, 7.70it/s] +Done, elapsed time: 153.8s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:37 + diff --git a/1_data_prepare/data/disp-02/scf/diamond.save/C.upf b/1_data_prepare/data/disp-02/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-02/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.002498702657 0.003407264388 -0.002443938653 + C 0.125448327122 0.126266492863 0.122653938086 + C 0.998683856285 0.998963417270 0.503926965468 + C 0.127265238204 0.125469679450 0.623663450979 + C -0.001139360405 0.498037776514 0.000618869862 + C 0.129716810310 0.624085376482 0.122561086585 + C 0.002014548703 0.498999289327 0.500798832003 + C 0.128566795524 0.625745053555 0.622446368495 + C 0.498571242768 -0.005915636107 0.005815198655 + C 0.623550795085 0.125610944892 0.126693239309 + C 0.496777401768 0.002606753299 0.497650495865 + C 0.625844563015 0.122702478705 0.628298677929 + C 0.501713118415 0.500853189737 -0.003119782400 + C 0.624516058480 0.626922874610 0.123998771338 + C 0.500237614728 0.497794196054 0.502477958556 + C 0.622858198830 0.623038871683 0.626042535251 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-02/scf/pw.out b/1_data_prepare/data/disp-02/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..8d1842e6c2feb2b7135bfe75a1bbd05655b6e683 --- /dev/null +++ b/1_data_prepare/data/disp-02/scf/pw.out @@ -0,0 +1,520 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 2:51 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10967 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0013623 -0.0069900 0.0012849 ) + 2 C tau( 2) = ( 0.3520266 0.3508696 0.3559785 ) + 3 C tau( 3) = ( 2.1254080 2.1250126 2.8250999 ) + 4 C tau( 4) = ( 1.0594342 1.0619735 0.3574211 ) + 5 C tau( 5) = ( 0.7052070 -0.0007361 0.7027205 ) + 6 C tau( 6) = ( 1.0559176 0.3567748 1.0660373 ) + 7 C tau( 7) = ( 1.4139281 0.7110855 0.7085406 ) + 8 C tau( 8) = ( 1.7652092 1.0620930 1.0667580 ) + 9 C tau( 9) = ( -0.0001420 0.7133101 0.6967202 ) + 10 C tau( 10) = ( 0.3568120 1.0610053 1.0594747 ) + 11 C tau( 11) = ( 0.7074706 1.4063334 0.7062358 ) + 12 C tau( 12) = ( 1.0620760 1.7736264 1.0586054 ) + 13 C tau( 13) = ( 0.7039013 0.7051175 1.4178429 ) + 14 C tau( 14) = ( 1.0619636 1.0585598 1.7698019 ) + 15 C tau( 15) = ( 1.4145984 1.4180540 1.4114301 ) + 16 C tau( 16) = ( 1.7664679 1.7662124 1.7619645 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.47444686 Ry + estimated scf accuracy < 0.86181193 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.52499835 Ry + estimated scf accuracy < 0.03001572 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-05, avg # of iterations = 3.6 + + total cpu time spent up to now is 2.8 secs + + total energy = -192.53689315 Ry + estimated scf accuracy < 0.00067126 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.05E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.0 secs + + total energy = -192.53761838 Ry + estimated scf accuracy < 0.00008709 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-07, avg # of iterations = 3.6 + + total cpu time spent up to now is 4.9 secs + + total energy = -192.53764074 Ry + estimated scf accuracy < 0.00000679 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.06E-08, avg # of iterations = 4.1 + + total cpu time spent up to now is 5.9 secs + + total energy = -192.53764388 Ry + estimated scf accuracy < 0.00000059 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.23E-10, avg # of iterations = 4.4 + + total cpu time spent up to now is 6.8 secs + + total energy = -192.53764409 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.22E-11, avg # of iterations = 5.0 + + total cpu time spent up to now is 7.9 secs + + total energy = -192.53764410 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.92E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 8.7 secs + + total energy = -192.53764411 Ry + estimated scf accuracy < 4.3E-10 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.69E-13, avg # of iterations = 4.9 + + total cpu time spent up to now is 9.7 secs + + total energy = -192.53764411 Ry + estimated scf accuracy < 3.4E-10 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.26E-13, avg # of iterations = 2.1 + + total cpu time spent up to now is 10.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1350 -2.4372 -2.3917 -2.3500 -2.2777 -0.1151 -0.0557 -0.0003 + 0.0072 0.4846 0.5340 0.5779 0.5993 0.6500 0.6849 6.9809 + 7.0144 7.0363 7.0608 7.0852 7.1051 10.3728 10.4535 10.4845 + 10.5179 10.5738 10.6251 10.6756 10.7456 13.2372 13.3858 13.5029 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3689 -5.1228 -2.4466 -2.3874 -2.3185 -1.5889 -1.5353 -1.4582 + 1.2546 1.3243 1.3838 3.0350 3.1046 3.1799 4.0042 5.6990 + 5.7196 5.7886 7.6590 7.6782 7.7377 8.3468 8.3744 8.4843 + 9.3174 9.3458 9.4154 9.6715 10.9613 11.1064 12.2524 12.4056 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1142 -4.1222 -3.5450 -3.4765 -3.4430 -3.3253 1.0434 1.1113 + 1.1286 1.1962 2.7107 2.7784 2.8318 2.9350 5.4824 5.5183 + 5.5632 5.5973 6.1700 7.5701 7.6335 7.6954 7.7976 8.0414 + 8.0718 10.3141 10.3858 10.3948 10.4702 10.7804 10.8298 11.1835 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1089 -5.3648 -5.3531 -3.2145 -3.1399 -0.7507 -0.5955 -0.5291 + 1.5740 1.6676 2.4139 3.9726 4.5850 4.7006 5.5235 5.5495 + 5.9751 6.0290 6.1518 6.2020 7.3573 7.4570 7.7035 8.4744 + 8.5318 8.6474 8.6859 9.4960 9.5189 9.9212 10.0091 11.9761 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3688 -5.1231 -2.4527 -2.3739 -2.3296 -1.5842 -1.5100 -1.4819 + 1.2672 1.3095 1.3774 3.0462 3.1292 3.1497 4.0058 5.6860 + 5.7352 5.7830 7.6419 7.6982 7.7341 8.3315 8.3963 8.4868 + 9.3057 9.3791 9.4066 9.6590 10.9443 11.0946 12.2651 12.4214 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3696 -5.1195 -2.4440 -2.3726 -2.3538 -1.5933 -1.5170 -1.4933 + 1.3081 1.3455 1.3989 3.0973 3.1665 3.2004 3.9456 5.6122 + 5.6459 5.6957 7.6932 7.7407 7.7613 8.2511 8.3156 8.3707 + 9.3343 9.4335 9.4681 9.6149 11.0161 11.1125 12.3381 12.4528 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3689 -5.1225 -2.4300 -2.4116 -2.3223 -1.5704 -1.5531 -1.4677 + 1.2708 1.3591 1.3848 3.0836 3.1294 3.1972 3.9692 5.6276 + 5.6755 5.7409 7.6906 7.7083 7.7556 8.2564 8.3415 8.4373 + 9.3559 9.3934 9.4470 9.6160 10.9723 11.1386 12.2824 12.4575 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1148 -4.1209 -3.5052 -3.4820 -3.4232 -3.3817 1.0225 1.1148 + 1.1432 1.1966 2.7480 2.7960 2.8279 2.8820 5.4942 5.5247 + 5.5614 5.5926 6.1718 7.6085 7.6617 7.6822 7.7608 8.0383 + 8.0527 10.2826 10.3370 10.4457 10.5141 10.7767 10.8220 11.1716 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1144 -4.1218 -3.5284 -3.5035 -3.4024 -3.3557 1.0532 1.0960 + 1.1343 1.1912 2.7230 2.7569 2.8803 2.8948 5.5077 5.5314 + 5.5525 5.5797 6.1763 7.5879 7.6202 7.7437 7.7630 8.0040 + 8.0886 10.2648 10.3421 10.4095 10.5419 10.7537 10.8843 11.1457 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1119 -5.3613 -5.3509 -3.2068 -3.1555 -0.7164 -0.5946 -0.5670 + 1.6075 1.6676 2.3957 3.9654 4.6383 4.7032 5.5016 5.5192 + 6.0154 6.0382 6.1049 6.1760 7.3984 7.4608 7.6536 8.4703 + 8.5243 8.6249 8.6888 9.5248 9.5671 9.8638 10.0028 12.0286 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1078 -5.4184 -5.2991 -3.2024 -3.1527 -0.7385 -0.6227 -0.5175 + 1.5656 1.6742 2.4176 3.9780 4.6263 4.6539 5.4634 5.5981 + 6.0115 6.0467 6.1054 6.2143 7.3677 7.4621 7.6813 8.4750 + 8.5471 8.6503 8.6734 9.4279 9.5922 9.8985 10.0138 11.9813 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1116 -5.4175 -5.2924 -3.2158 -3.1475 -0.7212 -0.6284 -0.5352 + 1.6058 1.6757 2.3969 3.9724 4.6242 4.7087 5.4580 5.5551 + 5.9875 6.0469 6.1007 6.2138 7.3909 7.4635 7.6537 8.4741 + 8.5323 8.6272 8.6850 9.4329 9.6390 9.8629 10.0146 12.0182 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1086 -5.3949 -5.3227 -3.2147 -3.1370 -0.7398 -0.6025 -0.5242 + 1.5627 1.6125 2.4505 3.9850 4.5498 4.6479 5.5234 5.6250 + 6.0107 6.0836 6.1164 6.1992 7.3729 7.4136 7.7394 8.5043 + 8.5514 8.6347 8.7052 9.4290 9.5081 9.9590 10.0108 11.9022 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1117 -5.3930 -5.3186 -3.2081 -3.1567 -0.7134 -0.6006 -0.5796 + 1.6643 1.6788 2.3647 3.9574 4.6767 4.7490 5.4439 5.4878 + 6.0034 6.0359 6.1099 6.1554 7.4442 7.4568 7.6084 8.4309 + 8.5049 8.5964 8.7246 9.5159 9.6508 9.8755 9.9335 12.0957 + + highest occupied level (ev): 13.5029 + +! total energy = -192.53764411 Ry + estimated scf accuracy < 5.4E-12 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.97920977 Ry + hartree contribution = 15.46334459 Ry + xc contribution = -69.42461018 Ry + ewald contribution = -204.55558828 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00942430 0.03477435 -0.00389094 + atom 2 type 1 force = 0.01154432 0.00892010 -0.02926282 + atom 3 type 1 force = -0.01938368 -0.01649077 0.01860291 + atom 4 type 1 force = 0.01320614 -0.01524777 -0.01566616 + atom 5 type 1 force = 0.00424288 0.00751120 0.03416880 + atom 6 type 1 force = 0.02010704 -0.02111854 -0.02233657 + atom 7 type 1 force = -0.00491790 -0.02209377 0.00891951 + atom 8 type 1 force = 0.01312372 0.00062611 -0.03284395 + atom 9 type 1 force = 0.00913191 -0.02784938 0.04184607 + atom 10 type 1 force = -0.01604953 -0.00812184 0.00178130 + atom 11 type 1 force = -0.00092560 0.04625348 0.00353447 + atom 12 type 1 force = -0.00483500 -0.01420375 -0.01053249 + atom 13 type 1 force = 0.01209074 0.00464027 -0.01451412 + atom 14 type 1 force = -0.01486662 0.02392999 -0.02180946 + atom 15 type 1 force = -0.01021070 -0.00545551 0.00610681 + atom 16 type 1 force = -0.00283340 0.00392583 0.03589664 + The non-local contrib. to forces + atom 1 type 1 force = -0.00542991 0.02627656 -0.00059132 + atom 2 type 1 force = 0.00759755 0.00978197 -0.01660077 + atom 3 type 1 force = -0.01520054 -0.00978834 0.01105286 + atom 4 type 1 force = 0.00809073 -0.00928772 -0.01338944 + atom 5 type 1 force = 0.00308812 0.00583481 0.02142759 + atom 6 type 1 force = 0.01470230 -0.01584949 -0.01629915 + atom 7 type 1 force = -0.00574564 -0.01439422 0.00351931 + atom 8 type 1 force = 0.00868820 -0.00008181 -0.02631756 + atom 9 type 1 force = 0.00227781 -0.02278614 0.03384060 + atom 10 type 1 force = -0.01330715 -0.00358027 0.00075857 + atom 11 type 1 force = -0.00056426 0.03152404 0.00002802 + atom 12 type 1 force = -0.00405068 -0.01596401 0.00003769 + atom 13 type 1 force = 0.01037640 0.00443248 -0.01519620 + atom 14 type 1 force = -0.00980671 0.01387695 -0.01328006 + atom 15 type 1 force = -0.00146525 -0.00773292 0.00722586 + atom 16 type 1 force = 0.00060178 0.00734026 0.02357280 + The ionic contribution to forces + atom 1 type 1 force = 0.00334915 0.08023964 -0.13077391 + atom 2 type 1 force = 0.06392864 0.03985859 -0.13942564 + atom 3 type 1 force = -0.05205607 -0.13441461 0.02844766 + atom 4 type 1 force = 0.03643754 -0.06085137 -0.04882094 + atom 5 type 1 force = 0.09190102 -0.00098970 0.04930704 + atom 6 type 1 force = 0.13115416 -0.09456572 -0.08402103 + atom 7 type 1 force = 0.07943752 -0.18742945 0.03283397 + atom 8 type 1 force = 0.04351242 -0.05836366 -0.05725501 + atom 9 type 1 force = 0.05746932 -0.04537150 0.10745017 + atom 10 type 1 force = -0.05521724 0.00009418 0.03220157 + atom 11 type 1 force = -0.05099562 0.23876309 0.08569546 + atom 12 type 1 force = -0.06198447 -0.02408748 -0.07499226 + atom 13 type 1 force = 0.01246955 0.09447381 0.02467235 + atom 14 type 1 force = -0.06856164 0.14525391 -0.10139799 + atom 15 type 1 force = -0.18422189 0.00715817 0.02135874 + atom 16 type 1 force = -0.04662239 0.00023210 0.25471982 + The local contribution to forces + atom 1 type 1 force = -0.00772028 -0.07046925 0.12692424 + atom 2 type 1 force = -0.05945518 -0.03979984 0.12532051 + atom 3 type 1 force = 0.04691689 0.12683322 -0.01986352 + atom 4 type 1 force = -0.03086127 0.05421907 0.04565082 + atom 5 type 1 force = -0.09020930 0.00262035 -0.03521074 + atom 6 type 1 force = -0.12464672 0.08810884 0.07703148 + atom 7 type 1 force = -0.07837486 0.17834422 -0.02733908 + atom 8 type 1 force = -0.03845080 0.05908548 0.04942260 + atom 9 type 1 force = -0.04991849 0.03912342 -0.09725667 + atom 10 type 1 force = 0.05162374 -0.00536418 -0.03099534 + atom 11 type 1 force = 0.05042644 -0.22134866 -0.08194839 + atom 12 type 1 force = 0.06103213 0.02497992 0.06361927 + atom 13 type 1 force = -0.01034671 -0.09321902 -0.02436838 + atom 14 type 1 force = 0.06270693 -0.13382998 0.09131065 + atom 15 type 1 force = 0.17426031 -0.00538932 -0.02205272 + atom 16 type 1 force = 0.04314593 -0.00351078 -0.24004221 + The core correction contribution to forces + atom 1 type 1 force = 0.00037692 -0.00127224 0.00055017 + atom 2 type 1 force = -0.00052668 -0.00092002 0.00144259 + atom 3 type 1 force = 0.00095524 0.00087938 -0.00103334 + atom 4 type 1 force = -0.00046151 0.00067225 0.00089376 + atom 5 type 1 force = -0.00053675 0.00004570 -0.00135547 + atom 6 type 1 force = -0.00110246 0.00118831 0.00095227 + atom 7 type 1 force = -0.00023534 0.00138587 -0.00009440 + atom 8 type 1 force = -0.00062656 -0.00001405 0.00130681 + atom 9 type 1 force = -0.00069635 0.00118572 -0.00218907 + atom 10 type 1 force = 0.00085156 0.00072881 -0.00018412 + atom 11 type 1 force = 0.00020736 -0.00268583 -0.00024103 + atom 12 type 1 force = 0.00016781 0.00086737 0.00080303 + atom 13 type 1 force = -0.00040794 -0.00104667 0.00037810 + atom 14 type 1 force = 0.00079559 -0.00137079 0.00155744 + atom 15 type 1 force = 0.00121635 0.00050758 -0.00042423 + atom 16 type 1 force = 0.00004124 -0.00013659 -0.00235388 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000017 -0.00000034 -0.00000012 + atom 2 type 1 force = -0.00000001 -0.00000058 0.00000050 + atom 3 type 1 force = 0.00000080 -0.00000040 -0.00000075 + atom 4 type 1 force = 0.00000065 0.00000002 -0.00000036 + atom 5 type 1 force = -0.00000022 0.00000007 0.00000037 + atom 6 type 1 force = -0.00000024 -0.00000046 -0.00000015 + atom 7 type 1 force = 0.00000042 -0.00000017 -0.00000029 + atom 8 type 1 force = 0.00000046 0.00000017 -0.00000079 + atom 9 type 1 force = -0.00000038 -0.00000087 0.00000104 + atom 10 type 1 force = -0.00000043 -0.00000035 0.00000063 + atom 11 type 1 force = 0.00000048 0.00000086 0.00000040 + atom 12 type 1 force = 0.00000022 0.00000047 -0.00000023 + atom 13 type 1 force = -0.00000055 -0.00000032 0.00000000 + atom 14 type 1 force = -0.00000079 -0.00000008 0.00000050 + atom 15 type 1 force = -0.00000022 0.00000101 -0.00000085 + atom 16 type 1 force = 0.00000005 0.00000085 0.00000011 + + Total force = 0.130458 Total SCF correction = 0.000003 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.47s WALL ( 1 calls) + electrons : 8.77s CPU 9.98s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.37s CPU 0.44s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 7.96s CPU 9.00s WALL ( 11 calls) + sum_band : 0.75s CPU 0.89s WALL ( 11 calls) + v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.15s CPU 0.17s WALL ( 336 calls) + init_us_2:cp : 0.15s CPU 0.17s WALL ( 336 calls) + cegterg : 7.61s CPU 8.64s WALL ( 154 calls) + + Called by *egterg: + cdiaghg : 0.67s CPU 0.68s WALL ( 700 calls) + h_psi : 5.96s CPU 7.03s WALL ( 714 calls) + g_psi : 0.02s CPU 0.02s WALL ( 546 calls) + + Called by h_psi: + h_psi:calbec : 0.68s CPU 0.74s WALL ( 714 calls) + vloc_psi : 4.43s CPU 5.42s WALL ( 714 calls) + add_vuspsi : 0.80s CPU 0.81s WALL ( 714 calls) + + General routines + calbec : 0.74s CPU 0.80s WALL ( 770 calls) + fft : 0.03s CPU 0.04s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 4.70s CPU 5.75s WALL ( 38738 calls) + + Parallel routines + + PWSCF : 9.32s CPU 10.65s WALL + + + This run was terminated on: 13: 3: 2 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-02/scf/pw2bgw.in b/1_data_prepare/data/disp-02/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-02/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-02/scf/pw2bgw.out b/1_data_prepare/data/disp-02/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..bbc5a7b805f1d719320cf39d23b95e09ac53d97a --- /dev/null +++ b/1_data_prepare/data/disp-02/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:40: 4 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 14263 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:40: 4 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..e7c24b663ed85be72e00cff643bae7d9433fa21f --- /dev/null +++ b/1_data_prepare/data/disp-03/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +2.961202769296113809e-03 8.894041280969084973e-01 1.780072853691677892e+00 2.679290506849631548e+00 1.786075502761846234e+00 2.674984859533648951e+00 3.565076388066745317e+00 4.447063216774369998e+00 7.910319463638140758e-03 8.777314888079650324e-01 1.773594635609531789e+00 2.670215241748489898e+00 1.772876961726900458e+00 2.690749342323881521e+00 3.575135169881683339e+00 4.471821424675914258e+00 +2.610552718983851980e-03 8.775962920173513426e-01 1.775477226169193123e+00 2.694111857283693734e+00 -7.444591562098634534e-04 8.923523015283651993e-01 1.786515472275601146e+00 2.686678226424157767e+00 1.774406124313723687e+00 2.681118569218944980e+00 3.561337020420388022e+00 4.443243362840683552e+00 1.788235923159608554e+00 2.667417465364488649e+00 3.554691354556386074e+00 4.442675164806356491e+00 +5.113456795222697833e-05 8.875435462054591662e-01 -1.612857115990291466e-03 8.934957775533971525e-01 1.764312286714805778e+00 2.699882419395568611e+00 1.783152881160338321e+00 2.682769328609881487e+00 1.797527941955906483e+00 2.697154554527899428e+00 1.784496512505932220e+00 2.675935628034238789e+00 3.557805755377720924e+00 4.455529381979630443e+00 3.569274597057436438e+00 4.460596335724543060e+00 diff --git a/1_data_prepare/data/disp-03/reconstruction/calc.py b/1_data_prepare/data/disp-03/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-03/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-03/reconstruction/hpro.log b/1_data_prepare/data/disp-03/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..4b6c9d71f95b742194efe1a1e36d51186f8f5a84 --- /dev/null +++ b/1_data_prepare/data/disp-03/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1184 blocks + 10%|████ | 119/1184 [00:18<02:44, 6.46it/s] + 20%|████████ | 238/1184 [00:32<02:05, 7.51it/s] + 30%|████████████ | 357/1184 [00:47<01:48, 7.65it/s] + 40%|████████████████ | 476/1184 [01:02<01:31, 7.78it/s] + 50%|████████████████████ | 595/1184 [01:18<01:17, 7.61it/s] + 60%|████████████████████████ | 714/1184 [01:33<01:00, 7.77it/s] + 70%|████████████████████████████▏ | 833/1184 [01:51<00:47, 7.40it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:07<00:31, 7.33it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:21<00:14, 7.64it/s] +100%|████████████████████████████████████████| 1184/1184 [02:36<00:00, 7.57it/s] +Done, elapsed time: 156.4s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:40 + diff --git a/1_data_prepare/data/disp-03/scf/diamond.save/C.upf b/1_data_prepare/data/disp-03/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-03/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.000041984228 0.000056319683 0.000773846499 + C 0.122755215964 0.126065514839 0.123276825690 + C 0.999129733019 1.000418106309 0.498621101662 + C 0.127322277624 0.123167147138 0.627965599867 + C -0.003154986714 0.497775757066 0.002946279353 + C 0.128574412949 0.628331227961 0.121594441018 + C 0.000643673307 0.499259013069 0.500201707523 + C 0.129294132163 0.622813894282 0.623909744525 + C 0.499582807554 0.004349893065 -0.002132253741 + C 0.630858093331 0.125282797125 0.120787146629 + C 0.500734356547 -0.000454986306 0.497678041183 + C 0.623628224275 0.126563990401 0.622024527530 + C 0.500864132198 0.496558283742 0.000463572962 + C 0.621278035865 0.627819072303 0.126526132084 + C 0.497453151669 0.503184526869 0.499096149378 + C 0.621173265867 0.629344350781 0.624320192965 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-03/scf/pw.out b/1_data_prepare/data/disp-03/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..99934124d182fe28e272cdab7e445ad4af6668d8 --- /dev/null +++ b/1_data_prepare/data/disp-03/scf/pw.out @@ -0,0 +1,520 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 3: 3 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10905 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0011740 0.0010350 0.0000203 ) + 2 C tau( 2) = ( 0.3526233 0.3479418 0.3518857 ) + 3 C tau( 3) = ( 2.1199616 2.1181395 2.8277877 ) + 4 C tau( 4) = ( 1.0622621 1.0681384 0.3542455 ) + 5 C tau( 5) = ( 0.7081279 -0.0002952 0.6994994 ) + 6 C tau( 6) = ( 1.0605551 0.3537922 1.0704262 ) + 7 C tau( 7) = ( 1.4134509 0.7083023 0.7069692 ) + 8 C tau( 8) = ( 1.7631335 1.0651911 1.0636414 ) + 9 C tau( 9) = ( 0.0031362 0.7035013 0.7126685 ) + 10 C tau( 10) = ( 0.3479955 1.0629869 1.0693447 ) + 11 C tau( 11) = ( 0.7031796 1.4119684 0.7075019 ) + 12 C tau( 12) = ( 1.0586640 1.7616190 1.0609320 ) + 13 C tau( 13) = ( 0.7028950 0.7089844 1.4105683 ) + 14 C tau( 14) = ( 1.0668052 1.0575548 1.7664901 ) + 15 C tau( 15) = ( 1.4174389 1.4093335 1.4151154 ) + 16 C tau( 16) = ( 1.7729494 1.7613937 1.7684990 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.47313299 Ry + estimated scf accuracy < 0.86171671 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.52375634 Ry + estimated scf accuracy < 0.03000226 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-05, avg # of iterations = 3.6 + + total cpu time spent up to now is 2.8 secs + + total energy = -192.53565284 Ry + estimated scf accuracy < 0.00067255 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.05E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.0 secs + + total energy = -192.53638100 Ry + estimated scf accuracy < 0.00008435 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.32E-07, avg # of iterations = 3.6 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.53640302 Ry + estimated scf accuracy < 0.00000570 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.91E-09, avg # of iterations = 4.6 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.53640590 Ry + estimated scf accuracy < 0.00000050 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.80E-10, avg # of iterations = 4.1 + + total cpu time spent up to now is 6.9 secs + + total energy = -192.53640610 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.98E-11, avg # of iterations = 5.0 + + total cpu time spent up to now is 8.1 secs + + total energy = -192.53640611 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.70E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 8.8 secs + + total energy = -192.53640611 Ry + estimated scf accuracy < 2.9E-10 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.55E-13, avg # of iterations = 5.3 + + total cpu time spent up to now is 10.0 secs + + total energy = -192.53640611 Ry + estimated scf accuracy < 3.1E-10 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.55E-13, avg # of iterations = 2.2 + + total cpu time spent up to now is 10.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1365 -2.5059 -2.3745 -2.3081 -2.2730 -0.1113 -0.0760 -0.0191 + 0.0618 0.4416 0.5171 0.5781 0.6133 0.6694 0.7018 6.9667 + 7.0003 7.0405 7.0672 7.0871 7.1189 10.3225 10.4283 10.4887 + 10.5115 10.5843 10.6694 10.7164 10.7479 13.2509 13.3703 13.4969 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3707 -5.1254 -2.4421 -2.4074 -2.3069 -1.5814 -1.5500 -1.4462 + 1.2496 1.3475 1.3708 3.0437 3.1114 3.1794 4.0037 5.6718 + 5.7263 5.7858 7.6366 7.7164 7.7344 8.3030 8.3912 8.4839 + 9.2995 9.3864 9.4146 9.6573 10.9678 11.1178 12.2621 12.4148 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1163 -4.1270 -3.5992 -3.4514 -3.4206 -3.3128 1.0446 1.0873 + 1.1361 1.2171 2.6752 2.7949 2.8239 2.9584 5.4798 5.5200 + 5.5598 5.5944 6.1790 7.5330 7.6514 7.6982 7.8337 8.0424 + 8.0527 10.3005 10.3373 10.4118 10.5416 10.8005 10.8140 11.1627 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1136 -5.4051 -5.3124 -3.2018 -3.1543 -0.7242 -0.5968 -0.5546 + 1.5875 1.6773 2.4049 3.9604 4.6252 4.6970 5.5055 5.5245 + 6.0175 6.0399 6.1076 6.1934 7.3754 7.4660 7.6685 8.4677 + 8.5308 8.6438 8.6890 9.4456 9.6097 9.9114 9.9944 12.0073 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3710 -5.1242 -2.4767 -2.3500 -2.3276 -1.6182 -1.4935 -1.4644 + 1.2565 1.3068 1.3942 3.0168 3.1230 3.1732 4.0101 5.6645 + 5.7681 5.7885 7.6530 7.6793 7.7354 8.2878 8.4413 8.4904 + 9.3231 9.3420 9.4127 9.6716 10.9745 11.0945 12.2693 12.3901 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3710 -5.1240 -2.4762 -2.3587 -2.3342 -1.6124 -1.5024 -1.4747 + 1.2892 1.3391 1.4038 3.0815 3.1644 3.1962 3.9589 5.5847 + 5.6789 5.7264 7.6924 7.7199 7.7694 8.1826 8.3661 8.4257 + 9.3729 9.4086 9.4728 9.5915 11.0028 11.1242 12.3169 12.4513 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3709 -5.1241 -2.4443 -2.4090 -2.3185 -1.5769 -1.5500 -1.4588 + 1.2799 1.3593 1.3896 3.0942 3.1297 3.2048 3.9648 5.6219 + 5.6675 5.7188 7.6696 7.7236 7.7731 8.2715 8.2995 8.4212 + 9.3526 9.4231 9.4764 9.5901 11.0000 11.1257 12.3054 12.4548 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1169 -4.1248 -3.5869 -3.4402 -3.4066 -3.3534 1.0104 1.1172 + 1.1465 1.2084 2.6949 2.8025 2.8336 2.9226 5.4932 5.5222 + 5.5572 5.5871 6.1802 7.5602 7.6525 7.7055 7.7988 8.0372 + 8.0540 10.2731 10.3234 10.4455 10.5436 10.7936 10.8254 11.1601 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1165 -4.1260 -3.6008 -3.4633 -3.3833 -3.3371 1.0242 1.1088 + 1.1324 1.2124 2.6663 2.7962 2.8523 2.9428 5.5006 5.5249 + 5.5544 5.5835 6.1802 7.5399 7.6401 7.7236 7.8190 7.9995 + 8.0878 10.2204 10.3557 10.4334 10.5452 10.7640 10.8996 11.1384 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1150 -5.4106 -5.3037 -3.2224 -3.1359 -0.7128 -0.6376 -0.5214 + 1.5851 1.6710 2.4075 3.9639 4.6024 4.7097 5.4474 5.5914 + 6.0124 6.0573 6.0718 6.2196 7.3866 7.4554 7.6716 8.4061 + 8.5767 8.6506 8.7112 9.4744 9.5728 9.8840 10.0212 11.9950 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1149 -5.4278 -5.2850 -3.2187 -3.1400 -0.7210 -0.6311 -0.5231 + 1.5825 1.6698 2.4127 3.9654 4.6134 4.6886 5.4524 5.5942 + 6.0073 6.0547 6.0898 6.2173 7.3819 7.4565 7.6762 8.4471 + 8.5684 8.6300 8.6997 9.4027 9.6371 9.8870 10.0233 11.9873 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1127 -5.4367 -5.2795 -3.2100 -3.1474 -0.7197 -0.6473 -0.5122 + 1.5848 1.6873 2.4012 3.9671 4.6415 4.6854 5.4297 5.5980 + 6.0064 6.0437 6.0675 6.2289 7.3861 7.4686 7.6602 8.4047 + 8.5800 8.6428 8.7028 9.4254 9.6393 9.8789 10.0081 12.0144 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1146 -5.4143 -5.3006 -3.2277 -3.1250 -0.7295 -0.6104 -0.5240 + 1.5669 1.6129 2.4511 3.9743 4.5414 4.6690 5.5168 5.6362 + 6.0077 6.0743 6.1038 6.2092 7.3837 7.4077 7.7429 8.4604 + 8.5630 8.6528 8.7111 9.3881 9.5630 9.9518 10.0212 11.9078 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1137 -5.4216 -5.2939 -3.2143 -3.1471 -0.7113 -0.6361 -0.5412 + 1.6442 1.6971 2.3654 3.9496 4.6766 4.7515 5.4030 5.5300 + 6.0041 6.0334 6.0841 6.1850 7.4402 7.4672 7.6091 8.3758 + 8.5225 8.6374 8.7242 9.4970 9.6688 9.8763 9.9419 12.0939 + + highest occupied level (ev): 13.4969 + +! total energy = -192.53640611 Ry + estimated scf accuracy < 7.4E-12 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.97844920 Ry + hartree contribution = 15.46445648 Ry + xc contribution = -69.42383420 Ry + ewald contribution = -204.55547759 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01893312 0.00391572 0.01572428 + atom 2 type 1 force = 0.01708634 0.02716306 0.01224278 + atom 3 type 1 force = 0.00432256 0.01645700 0.00132026 + atom 4 type 1 force = -0.01422069 -0.04707676 0.00118368 + atom 5 type 1 force = 0.00554455 -0.00648013 0.03864996 + atom 6 type 1 force = -0.00760713 0.00795663 -0.06057806 + atom 7 type 1 force = 0.00246944 -0.00313530 0.00981136 + atom 8 type 1 force = 0.02969099 -0.03094362 -0.02734464 + atom 9 type 1 force = -0.01823358 -0.00139742 -0.01498476 + atom 10 type 1 force = 0.01691317 -0.01846635 -0.03793215 + atom 11 type 1 force = 0.01635380 0.00338591 0.00719121 + atom 12 type 1 force = 0.00525518 0.01842065 0.00748780 + atom 13 type 1 force = 0.02325919 -0.01441026 0.03328683 + atom 14 type 1 force = -0.02089552 -0.00056292 0.01130178 + atom 15 type 1 force = -0.01139180 0.01407253 0.00160694 + atom 16 type 1 force = -0.02961338 0.03110125 0.00103274 + The non-local contrib. to forces + atom 1 type 1 force = -0.01103228 -0.00185135 0.00948643 + atom 2 type 1 force = 0.00889841 0.01777319 0.00901231 + atom 3 type 1 force = 0.00310245 0.00832948 0.00258658 + atom 4 type 1 force = -0.01104088 -0.03227448 0.00171853 + atom 5 type 1 force = -0.00211285 -0.00272651 0.03121896 + atom 6 type 1 force = -0.00106490 0.00354447 -0.04141263 + atom 7 type 1 force = 0.00219466 0.00017112 0.00665435 + atom 8 type 1 force = 0.02064232 -0.02438576 -0.01490470 + atom 9 type 1 force = -0.01456940 0.00412936 -0.01600862 + atom 10 type 1 force = 0.01765344 -0.01575935 -0.02782621 + atom 11 type 1 force = 0.01363063 0.00672089 0.00413228 + atom 12 type 1 force = 0.00729717 0.01565242 0.00518935 + atom 13 type 1 force = 0.01911695 -0.01440036 0.02380451 + atom 14 type 1 force = -0.02066491 0.00653683 0.00763440 + atom 15 type 1 force = -0.00823232 0.00766384 -0.00164710 + atom 16 type 1 force = -0.02394664 0.02066078 0.00056523 + The ionic contribution to forces + atom 1 type 1 force = -0.08902790 -0.00143792 -0.03586549 + atom 2 type 1 force = 0.04531284 0.15737086 0.07653660 + atom 3 type 1 force = 0.09850703 0.08577435 0.01623094 + atom 4 type 1 force = -0.06971455 -0.18537398 -0.03389524 + atom 5 type 1 force = 0.14713113 -0.03142361 0.10626097 + atom 6 type 1 force = -0.05871498 -0.02550732 -0.19493156 + atom 7 type 1 force = -0.02043714 -0.12776553 -0.09422009 + atom 8 type 1 force = 0.20179132 -0.07420234 -0.12197344 + atom 9 type 1 force = -0.00391554 0.00460919 0.01836673 + atom 10 type 1 force = -0.00007090 -0.04219570 -0.13226019 + atom 11 type 1 force = -0.02986474 -0.09042456 0.06557793 + atom 12 type 1 force = 0.00628949 0.07672044 0.04194587 + atom 13 type 1 force = -0.01729995 0.01700151 0.06866757 + atom 14 type 1 force = -0.03136317 -0.08667895 0.11786590 + atom 15 type 1 force = -0.07533267 0.17200453 0.07264384 + atom 16 type 1 force = -0.10329030 0.15152904 0.02904965 + The local contribution to forces + atom 1 type 1 force = 0.08040586 0.00722150 0.04243281 + atom 2 type 1 force = -0.03708932 -0.14652932 -0.07277450 + atom 3 type 1 force = -0.09680831 -0.07679353 -0.01719894 + atom 4 type 1 force = 0.06577304 0.16879789 0.03310853 + atom 5 type 1 force = -0.13884158 0.02738748 -0.09690245 + atom 6 type 1 force = 0.05188801 0.02977203 0.17339683 + atom 7 type 1 force = 0.02076908 0.12373563 0.09718101 + atom 8 type 1 force = -0.19083520 0.06640967 0.10826785 + atom 9 type 1 force = -0.00006896 -0.01006478 -0.01795675 + atom 10 type 1 force = 0.00015096 0.03901624 0.12034559 + atom 11 type 1 force = 0.03288383 0.08654012 -0.06164106 + atom 12 type 1 force = -0.00787905 -0.07344736 -0.03930711 + atom 13 type 1 force = 0.02203661 -0.01726213 -0.05775894 + atom 14 type 1 force = 0.03019847 0.07907460 -0.11364741 + atom 15 type 1 force = 0.07128745 -0.16414125 -0.06906596 + atom 16 type 1 force = 0.09623332 -0.13949098 -0.02866343 + The core correction contribution to forces + atom 1 type 1 force = 0.00072095 -0.00001607 -0.00032875 + atom 2 type 1 force = -0.00003625 -0.00145176 -0.00053150 + atom 3 type 1 force = -0.00047930 -0.00085287 -0.00029778 + atom 4 type 1 force = 0.00076153 0.00177486 0.00025212 + atom 5 type 1 force = -0.00063301 0.00028314 -0.00192709 + atom 6 type 1 force = 0.00028441 0.00014777 0.00237022 + atom 7 type 1 force = -0.00005751 0.00072422 0.00019675 + atom 8 type 1 force = -0.00190838 0.00123573 0.00126645 + atom 9 type 1 force = 0.00032095 -0.00007182 0.00061346 + atom 10 type 1 force = -0.00081991 0.00047233 0.00180872 + atom 11 type 1 force = -0.00029546 0.00054909 -0.00087849 + atom 12 type 1 force = -0.00045174 -0.00050584 -0.00034054 + atom 13 type 1 force = -0.00059406 0.00025020 -0.00142680 + atom 14 type 1 force = 0.00093467 0.00050453 -0.00055222 + atom 15 type 1 force = 0.00088641 -0.00145519 -0.00032445 + atom 16 type 1 force = 0.00139074 -0.00159847 0.00008038 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000026 -0.00000044 -0.00000070 + atom 2 type 1 force = 0.00000066 0.00000011 -0.00000011 + atom 3 type 1 force = 0.00000069 -0.00000042 -0.00000051 + atom 4 type 1 force = 0.00000016 -0.00000104 -0.00000024 + atom 5 type 1 force = 0.00000087 -0.00000062 -0.00000042 + atom 6 type 1 force = 0.00000034 -0.00000031 -0.00000091 + atom 7 type 1 force = 0.00000035 -0.00000073 -0.00000066 + atom 8 type 1 force = 0.00000095 -0.00000092 -0.00000080 + atom 9 type 1 force = -0.00000063 0.00000063 0.00000043 + atom 10 type 1 force = -0.00000041 0.00000014 -0.00000004 + atom 11 type 1 force = -0.00000046 0.00000039 0.00000056 + atom 12 type 1 force = -0.00000068 0.00000100 0.00000025 + atom 13 type 1 force = -0.00000036 0.00000054 0.00000049 + atom 14 type 1 force = -0.00000058 0.00000009 0.00000112 + atom 15 type 1 force = -0.00000066 0.00000061 0.00000063 + atom 16 type 1 force = -0.00000049 0.00000090 0.00000092 + + Total force = 0.143331 Total SCF correction = 0.000004 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.47s WALL ( 1 calls) + electrons : 9.13s CPU 10.31s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.37s CPU 0.44s WALL ( 1 calls) + potinit : 0.00s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 8.31s CPU 9.31s WALL ( 11 calls) + sum_band : 0.75s CPU 0.92s WALL ( 11 calls) + v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) + mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.14s CPU 0.15s WALL ( 336 calls) + init_us_2:cp : 0.14s CPU 0.15s WALL ( 336 calls) + cegterg : 7.95s CPU 8.94s WALL ( 154 calls) + + Called by *egterg: + cdiaghg : 0.70s CPU 0.71s WALL ( 709 calls) + h_psi : 6.18s CPU 7.20s WALL ( 723 calls) + g_psi : 0.02s CPU 0.02s WALL ( 555 calls) + + Called by h_psi: + h_psi:calbec : 0.69s CPU 0.76s WALL ( 723 calls) + vloc_psi : 4.64s CPU 5.57s WALL ( 723 calls) + add_vuspsi : 0.81s CPU 0.82s WALL ( 723 calls) + + General routines + calbec : 0.75s CPU 0.82s WALL ( 779 calls) + fft : 0.03s CPU 0.04s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 4.90s CPU 5.91s WALL ( 39294 calls) + + Parallel routines + + PWSCF : 9.68s CPU 10.98s WALL + + + This run was terminated on: 13: 3:14 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-03/scf/pw2bgw.in b/1_data_prepare/data/disp-03/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-03/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-03/scf/pw2bgw.out b/1_data_prepare/data/disp-03/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..5b47c0ff29a44aafec73181e2868314a74f8f60a --- /dev/null +++ b/1_data_prepare/data/disp-03/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:40:11 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 14230 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:40:11 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..0314459f3a3726bc05aa12db5a1a2e4fbd5fa647 --- /dev/null +++ b/1_data_prepare/data/disp-05/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +2.140937440207835770e-03 8.956031732227743847e-01 1.784082086040172044e+00 2.680857843545337182e+00 1.769723305185975315e+00 2.680387857790807793e+00 3.572708902818231280e+00 4.465263909651249641e+00 -7.728252139673831220e-03 8.925687408210075668e-01 1.790362600757554823e+00 2.686139504247941012e+00 1.776346961768240806e+00 2.677414584179374835e+00 3.588439438590762975e+00 4.460614540290699814e+00 +-1.245738777790084822e-02 8.829114250698320010e-01 1.772070295884931701e+00 2.686080510712212988e+00 -9.378250393450318634e-03 8.969004762867895941e-01 1.794855655250003235e+00 2.672097305843920800e+00 1.781131812790724078e+00 2.698396583937804127e+00 3.550872839011037563e+00 4.459392797330067992e+00 1.790295976342298534e+00 2.675705716681985091e+00 3.573339187929673422e+00 4.452132132501260386e+00 +1.731809257131053598e-03 8.932872504874079800e-01 3.577873601269878582e-03 9.022880199421708936e-01 1.788650351523013438e+00 2.713777313166348293e+00 1.793040016484857446e+00 2.682839690484931872e+00 1.778646363379531747e+00 2.656577346371742365e+00 1.778780680201946796e+00 2.664472550512375193e+00 3.559696331401679181e+00 4.452233993668673229e+00 3.546748571857872179e+00 4.467274330486633360e+00 diff --git a/1_data_prepare/data/disp-05/reconstruction/calc.py b/1_data_prepare/data/disp-05/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-05/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-05/reconstruction/hpro.log b/1_data_prepare/data/disp-05/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..4c82a4ba38e04a1b6c78346afc63a9982b978ad4 --- /dev/null +++ b/1_data_prepare/data/disp-05/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1185 blocks + 10%|████ | 119/1185 [00:16<02:26, 7.27it/s] + 20%|████████ | 238/1185 [00:31<02:03, 7.69it/s] + 30%|████████████ | 357/1185 [00:45<01:43, 8.02it/s] + 40%|████████████████ | 476/1185 [01:02<01:33, 7.62it/s] + 50%|████████████████████ | 595/1185 [01:22<01:26, 6.85it/s] + 60%|████████████████████████ | 714/1185 [01:38<01:06, 7.03it/s] + 70%|████████████████████████████ | 833/1185 [01:53<00:47, 7.39it/s] + 80%|████████████████████████████████▏ | 952/1185 [02:08<00:31, 7.45it/s] + 90%|████████████████████████████████████▏ | 1071/1185 [02:23<00:14, 7.61it/s] +100%|████████████████████████████████████████| 1185/1185 [02:36<00:00, 7.57it/s] +Done, elapsed time: 156.4s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:40 + diff --git a/1_data_prepare/data/disp-05/scf/diamond.save/C.upf b/1_data_prepare/data/disp-05/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-05/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.001803548636 0.002289057259 -0.001688850519 + C 0.123436431581 0.126994533112 0.124085695034 + C 0.998817785736 1.002185262653 0.497977924110 + C 0.127209235729 0.125745073360 0.625827072775 + C 0.001338491162 0.500105398008 -0.003967661445 + C 0.130402289355 0.630398752110 0.121041634632 + C 0.002128787346 0.500545733998 0.501054744025 + C 0.124708871215 0.627418881015 0.624407278927 + C 0.500070988309 -0.001431693518 -0.000734903663 + C 0.625512362258 0.119252804009 0.130976728201 + C 0.496115912633 0.002561037561 0.499362876626 + C 0.622052964177 0.124925603869 0.628127243333 + C 0.500931503822 0.497020930628 0.000973732368 + C 0.623847088453 0.624326165408 0.126280671120 + C 0.495044620614 0.499277940118 0.506732556347 + C 0.625005876865 0.627383899796 0.623138820459 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-05/scf/pw.out b/1_data_prepare/data/disp-05/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..09179a5be5cccd111b186d131c3ed9c51a14828e --- /dev/null +++ b/1_data_prepare/data/disp-05/scf/pw.out @@ -0,0 +1,520 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 3:28 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10804 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0008488 -0.0049390 0.0006866 ) + 2 C tau( 2) = ( 0.3550811 0.3500491 0.3541629 ) + 3 C tau( 3) = ( 2.1215511 2.1167888 2.8298456 ) + 4 C tau( 4) = ( 1.0628835 1.0649542 0.3577314 ) + 5 C tau( 5) = ( 0.7016447 -0.0037182 0.7091487 ) + 6 C tau( 6) = ( 1.0626972 0.3555954 1.0759351 ) + 7 C tau( 7) = ( 1.4164770 0.7116090 0.7108891 ) + 8 C tau( 8) = ( 1.7703495 1.0594102 1.0636693 ) + 9 C tau( 9) = ( -0.0030640 0.7061679 0.7051825 ) + 10 C tau( 10) = ( 0.3538780 1.0698371 1.0532570 ) + 11 C tau( 11) = ( 0.7098276 1.4078196 0.7052357 ) + 12 C tau( 12) = ( 1.0649775 1.7680218 1.0563872 ) + 13 C tau( 13) = ( 0.7042708 0.7098012 1.4113179 ) + 14 C tau( 14) = ( 1.0615184 1.0608408 1.7651835 ) + 15 C tau( 15) = ( 1.4227137 1.4167269 1.4061844 ) + 16 C tau( 16) = ( 1.7685062 1.7651432 1.7711466 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.47261230 Ry + estimated scf accuracy < 0.86200169 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.52332763 Ry + estimated scf accuracy < 0.03004948 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.70E-05, avg # of iterations = 3.6 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.53522488 Ry + estimated scf accuracy < 0.00068252 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.07E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.53595890 Ry + estimated scf accuracy < 0.00008912 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.39E-07, avg # of iterations = 3.4 + + total cpu time spent up to now is 4.9 secs + + total energy = -192.53598584 Ry + estimated scf accuracy < 0.00000876 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.37E-08, avg # of iterations = 4.0 + + total cpu time spent up to now is 5.9 secs + + total energy = -192.53598887 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-10, avg # of iterations = 5.4 + + total cpu time spent up to now is 7.1 secs + + total energy = -192.53598917 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.76E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.9 secs + + total energy = -192.53598917 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.50E-11, avg # of iterations = 3.0 + + total cpu time spent up to now is 8.7 secs + + total energy = -192.53598918 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.80E-11, avg # of iterations = 1.1 + + total cpu time spent up to now is 9.3 secs + + total energy = -192.53598918 Ry + estimated scf accuracy < 4.7E-09 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.27E-12, avg # of iterations = 2.5 + + total cpu time spent up to now is 10.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1365 -2.4654 -2.3611 -2.3351 -2.3025 -0.1041 -0.0618 -0.0516 + 0.0472 0.4737 0.5170 0.5631 0.6266 0.6506 0.7133 6.9799 + 7.0032 7.0420 7.0574 7.0780 7.1173 10.3450 10.4429 10.4933 + 10.5456 10.5943 10.6299 10.6678 10.7433 13.2689 13.3201 13.5334 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3709 -5.1232 -2.4622 -2.3865 -2.3301 -1.5857 -1.5309 -1.4579 + 1.2757 1.3282 1.4081 3.0743 3.1217 3.2043 3.9719 5.6157 + 5.7001 5.7348 7.6640 7.7254 7.7525 8.2395 8.3764 8.4265 + 9.3555 9.4053 9.4549 9.6256 10.9630 11.1387 12.2684 12.4648 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1165 -4.1316 -3.5475 -3.4758 -3.4039 -3.3554 1.0472 1.0976 + 1.1168 1.2198 2.7081 2.7836 2.8380 2.9187 5.4790 5.5113 + 5.5685 5.6020 6.1758 7.5637 7.6528 7.7094 7.7859 8.0294 + 8.0700 10.3142 10.3520 10.4143 10.5119 10.7803 10.8238 11.1672 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1147 -5.3953 -5.3199 -3.2162 -3.1436 -0.7355 -0.5939 -0.5538 + 1.5905 1.7048 2.3878 3.9641 4.6210 4.7350 5.4583 5.5127 + 6.0269 6.0572 6.1039 6.1718 7.3728 7.4855 7.6437 8.4544 + 8.5316 8.6194 8.7007 9.4844 9.5942 9.9273 9.9638 12.0442 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3709 -5.1242 -2.4248 -2.3902 -2.3426 -1.5755 -1.5235 -1.4688 + 1.2697 1.3054 1.3522 3.0412 3.0901 3.1410 4.0273 5.7183 + 5.7691 5.8155 7.6471 7.6631 7.7159 8.3669 8.4418 8.5069 + 9.2882 9.3239 9.3839 9.7047 11.0026 11.0428 12.2912 12.3283 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3712 -5.1220 -2.4721 -2.3693 -2.3388 -1.6117 -1.5105 -1.4584 + 1.2817 1.3319 1.4146 3.0645 3.1552 3.2148 3.9598 5.6001 + 5.6833 5.7113 7.6822 7.7227 7.7717 8.2271 8.3510 8.4020 + 9.3631 9.3986 9.4816 9.6051 10.9851 11.1376 12.3000 12.4673 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3712 -5.1223 -2.4436 -2.3873 -2.3448 -1.5840 -1.5272 -1.4695 + 1.2866 1.3084 1.4104 3.0758 3.1205 3.2118 3.9764 5.6420 + 5.6958 5.7218 7.6560 7.7181 7.7516 8.3000 8.3654 8.3949 + 9.3409 9.4078 9.4683 9.6025 10.9509 11.1390 12.2884 12.4683 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1168 -4.1291 -3.5369 -3.4517 -3.4155 -3.3819 1.0499 1.0740 + 1.1638 1.1846 2.7421 2.7933 2.8250 2.9002 5.5056 5.5178 + 5.5690 5.5770 6.1716 7.6067 7.6551 7.6737 7.7772 8.0064 + 8.0894 10.2105 10.4017 10.4547 10.4841 10.7972 10.8392 11.1714 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1163 -4.1317 -3.5716 -3.4360 -3.4044 -3.3701 1.0328 1.1153 + 1.1470 1.1785 2.6935 2.8032 2.8491 2.9127 5.4895 5.5175 + 5.5669 5.5885 6.1760 7.5541 7.6566 7.7116 7.7771 8.0267 + 8.0861 10.2882 10.3433 10.4260 10.4905 10.7644 10.8821 11.1626 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1154 -5.3946 -5.3198 -3.2184 -3.1374 -0.7277 -0.6073 -0.5391 + 1.5936 1.6308 2.4248 3.9784 4.5795 4.6753 5.5028 5.5804 + 6.0057 6.0461 6.1171 6.2118 7.3866 7.4211 7.6969 8.4867 + 8.5689 8.6564 8.6771 9.4571 9.5487 9.8836 10.0439 11.9548 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1154 -5.4125 -5.3004 -3.1819 -3.1747 -0.7456 -0.5739 -0.5505 + 1.5876 1.6062 2.4407 3.9838 4.6051 4.6202 5.5602 5.5747 + 6.0194 6.0417 6.1073 6.2124 7.3932 7.4112 7.7246 8.5169 + 8.5843 8.6212 8.6386 9.3928 9.5983 9.9061 10.0349 11.9374 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1145 -5.4112 -5.3032 -3.2204 -3.1405 -0.7296 -0.6454 -0.5142 + 1.6066 1.7138 2.3787 3.9574 4.6554 4.7336 5.3957 5.5687 + 5.9833 6.0417 6.0848 6.2036 7.3951 7.4846 7.6351 8.3921 + 8.5664 8.6024 8.7151 9.5086 9.6134 9.8905 9.9703 12.0687 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1143 -5.3841 -5.3329 -3.2024 -3.1504 -0.7445 -0.5869 -0.5383 + 1.5849 1.6151 2.4371 3.9790 4.5852 4.6457 5.5280 5.5915 + 5.9942 6.0471 6.1334 6.2047 7.3823 7.4162 7.7282 8.4868 + 8.5932 8.6271 8.6793 9.4406 9.5359 9.9181 10.0356 11.9268 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1162 -5.3856 -5.3272 -3.2234 -3.1387 -0.7228 -0.6116 -0.5525 + 1.6099 1.7055 2.3769 3.9584 4.6399 4.7527 5.4518 5.5127 + 6.0078 6.0464 6.0952 6.1681 7.3979 7.4897 7.6257 8.4350 + 8.5257 8.5974 8.7113 9.5193 9.6140 9.8972 9.9517 12.0759 + + highest occupied level (ev): 13.5334 + +! total energy = -192.53598918 Ry + estimated scf accuracy < 4.9E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.97132681 Ry + hartree contribution = 15.46751488 Ry + xc contribution = -69.42429131 Ry + ewald contribution = -204.55053957 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00165434 0.02951355 0.00527216 + atom 2 type 1 force = -0.00452539 0.00325333 0.00486932 + atom 3 type 1 force = 0.01356295 0.00865983 0.00178562 + atom 4 type 1 force = 0.00031423 -0.04131977 -0.01613725 + atom 5 type 1 force = 0.04194215 0.01608332 0.00307889 + atom 6 type 1 force = -0.01503120 -0.00604106 -0.06020521 + atom 7 type 1 force = -0.00791283 -0.02897290 0.00649281 + atom 8 type 1 force = 0.00288301 -0.00268081 -0.01101233 + atom 9 type 1 force = 0.01456574 0.01262342 -0.01225495 + atom 10 type 1 force = -0.00709618 -0.05131089 0.02277811 + atom 11 type 1 force = -0.00338073 0.04229848 0.00047517 + atom 12 type 1 force = -0.00923834 -0.00293076 0.01405762 + atom 13 type 1 force = 0.00933048 -0.00070059 0.02147227 + atom 14 type 1 force = -0.00771435 0.00812870 -0.00067836 + atom 15 type 1 force = -0.02977509 -0.00793152 0.03854056 + atom 16 type 1 force = 0.00042119 0.02132766 -0.01853441 + The non-local contrib. to forces + atom 1 type 1 force = -0.00176803 0.02332776 0.00330075 + atom 2 type 1 force = -0.00261229 0.00558245 0.00060605 + atom 3 type 1 force = 0.00789695 0.01048742 -0.00298047 + atom 4 type 1 force = -0.00066381 -0.02543319 -0.00924596 + atom 5 type 1 force = 0.02422918 0.01043264 -0.00151963 + atom 6 type 1 force = -0.00916400 -0.00562970 -0.04930203 + atom 7 type 1 force = -0.00184534 -0.01916934 0.00093090 + atom 8 type 1 force = -0.00196231 0.00330037 -0.00803005 + atom 9 type 1 force = 0.01386306 0.00689296 -0.00424206 + atom 10 type 1 force = -0.00198342 -0.03744867 0.02468558 + atom 11 type 1 force = -0.00692120 0.02897790 0.00214644 + atom 12 type 1 force = -0.00611257 -0.00342139 0.01010511 + atom 13 type 1 force = 0.01576577 -0.00513329 0.01414219 + atom 14 type 1 force = -0.00494372 0.00129022 0.00620487 + atom 15 type 1 force = -0.02552110 -0.00904394 0.03029550 + atom 16 type 1 force = 0.00193585 0.01479481 -0.01763345 + The ionic contribution to forces + atom 1 type 1 force = 0.04390583 -0.06916402 -0.04957843 + atom 2 type 1 force = 0.07612793 0.06145954 0.01251441 + atom 3 type 1 force = 0.13560615 -0.04396411 0.06313282 + atom 4 type 1 force = -0.00489322 -0.23508052 -0.12521058 + atom 5 type 1 force = 0.28280442 0.13040286 -0.00313866 + atom 6 type 1 force = -0.01788859 -0.06099913 -0.26608016 + atom 7 type 1 force = -0.09991969 -0.21896580 -0.07868647 + atom 8 type 1 force = 0.10514732 -0.12071795 0.04845783 + atom 9 type 1 force = 0.06949461 0.09179106 0.00025619 + atom 10 type 1 force = -0.08440306 -0.11976236 0.02171545 + atom 11 type 1 force = -0.01720430 0.13022383 0.02214383 + atom 12 type 1 force = -0.10199635 0.04259796 0.11951640 + atom 13 type 1 force = -0.18111283 0.07592374 0.01483936 + atom 14 type 1 force = 0.02913630 0.18838368 -0.01378001 + atom 15 type 1 force = -0.13637253 0.06352882 0.17473238 + atom 16 type 1 force = -0.09843199 0.08434240 0.05916564 + The local contribution to forces + atom 1 type 1 force = -0.04016117 0.07582108 0.05182133 + atom 2 type 1 force = -0.07841668 -0.06330142 -0.00823301 + atom 3 type 1 force = -0.12892671 0.04264453 -0.05823670 + atom 4 type 1 force = 0.00578203 0.21725998 0.11721494 + atom 5 type 1 force = -0.26280598 -0.12365877 0.00801790 + atom 6 type 1 force = 0.01166648 0.05992373 0.25186059 + atom 7 type 1 force = 0.09327263 0.20758993 0.08406984 + atom 8 type 1 force = -0.09989742 0.11411988 -0.05136534 + atom 9 type 1 force = -0.06754644 -0.08547721 -0.00848112 + atom 10 type 1 force = 0.07873939 0.10371425 -0.02253441 + atom 11 type 1 force = 0.02077110 -0.11479318 -0.02361542 + atom 12 type 1 force = 0.09782093 -0.04243856 -0.11490600 + atom 13 type 1 force = 0.17391718 -0.07110341 -0.00684111 + atom 14 type 1 force = -0.03177397 -0.18056473 0.00675963 + atom 15 type 1 force = 0.13043448 -0.06266710 -0.16470914 + atom 16 type 1 force = 0.09694789 -0.07689786 -0.06031189 + The core correction contribution to forces + atom 1 type 1 force = -0.00032340 -0.00046903 -0.00026911 + atom 2 type 1 force = 0.00037383 -0.00048618 -0.00001691 + atom 3 type 1 force = -0.00101388 -0.00050841 -0.00012977 + atom 4 type 1 force = 0.00008860 0.00193538 0.00110582 + atom 5 type 1 force = -0.00228704 -0.00109264 -0.00028053 + atom 6 type 1 force = 0.00035353 0.00066609 0.00331845 + atom 7 type 1 force = 0.00057901 0.00157385 0.00017966 + atom 8 type 1 force = -0.00040484 0.00061667 -0.00007535 + atom 9 type 1 force = -0.00124633 -0.00058634 0.00021069 + atom 10 type 1 force = 0.00055236 0.00218407 -0.00108902 + atom 11 type 1 force = -0.00002358 -0.00210922 -0.00020034 + atom 12 type 1 force = 0.00104996 0.00033153 -0.00066095 + atom 13 type 1 force = 0.00076223 -0.00038881 -0.00066787 + atom 14 type 1 force = -0.00013376 -0.00098429 0.00013681 + atom 15 type 1 force = 0.00168398 0.00025035 -0.00178035 + atom 16 type 1 force = -0.00002733 -0.00091047 0.00024482 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000108 -0.00000219 -0.00000238 + atom 2 type 1 force = 0.00000180 -0.00000101 -0.00000122 + atom 3 type 1 force = 0.00000042 0.00000045 -0.00000025 + atom 4 type 1 force = 0.00000060 -0.00000137 -0.00000147 + atom 5 type 1 force = 0.00000154 -0.00000072 -0.00000018 + atom 6 type 1 force = 0.00000136 -0.00000201 -0.00000206 + atom 7 type 1 force = 0.00000054 -0.00000149 -0.00000113 + atom 8 type 1 force = 0.00000025 0.00000028 0.00000058 + atom 9 type 1 force = 0.00000081 0.00000301 0.00000135 + atom 10 type 1 force = -0.00000147 0.00000186 0.00000051 + atom 11 type 1 force = -0.00000278 -0.00000079 0.00000068 + atom 12 type 1 force = -0.00000032 -0.00000025 0.00000305 + atom 13 type 1 force = -0.00000188 0.00000123 -0.00000030 + atom 14 type 1 force = 0.00000078 0.00000387 0.00000034 + atom 15 type 1 force = 0.00000006 0.00000040 0.00000217 + atom 16 type 1 force = -0.00000325 -0.00000117 0.00000048 + + Total force = 0.141088 Total SCF correction = 0.000011 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.40s CPU 0.48s WALL ( 1 calls) + electrons : 8.44s CPU 9.59s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.37s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 7.61s CPU 8.58s WALL ( 11 calls) + sum_band : 0.76s CPU 0.92s WALL ( 11 calls) + v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.14s CPU 0.15s WALL ( 336 calls) + init_us_2:cp : 0.14s CPU 0.15s WALL ( 336 calls) + cegterg : 7.26s CPU 8.22s WALL ( 154 calls) + + Called by *egterg: + cdiaghg : 0.60s CPU 0.61s WALL ( 634 calls) + h_psi : 5.76s CPU 6.76s WALL ( 648 calls) + g_psi : 0.02s CPU 0.02s WALL ( 480 calls) + + Called by h_psi: + h_psi:calbec : 0.64s CPU 0.69s WALL ( 648 calls) + vloc_psi : 4.32s CPU 5.27s WALL ( 648 calls) + add_vuspsi : 0.75s CPU 0.76s WALL ( 648 calls) + + General routines + calbec : 0.70s CPU 0.75s WALL ( 704 calls) + fft : 0.03s CPU 0.04s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 4.63s CPU 5.65s WALL ( 37274 calls) + + Parallel routines + + PWSCF : 9.00s CPU 10.28s WALL + + + This run was terminated on: 13: 3:38 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-05/scf/pw2bgw.in b/1_data_prepare/data/disp-05/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-05/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-05/scf/pw2bgw.out b/1_data_prepare/data/disp-05/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..63708393728d4fcedd07de893f8e4554a59c44b2 --- /dev/null +++ b/1_data_prepare/data/disp-05/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:40:29 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 14217 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:40:29 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-06/reconstruction/calc.py b/1_data_prepare/data/disp-06/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-06/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-06/reconstruction/hpro.log b/1_data_prepare/data/disp-06/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..a0774d3d7f28236225fa2d1b57bcc793f946f119 --- /dev/null +++ b/1_data_prepare/data/disp-06/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1184 blocks + 10%|████ | 119/1184 [00:18<02:49, 6.27it/s] + 20%|████████ | 238/1184 [00:31<02:02, 7.70it/s] + 30%|████████████ | 357/1184 [00:46<01:45, 7.81it/s] + 40%|████████████████ | 476/1184 [01:02<01:30, 7.80it/s] + 50%|████████████████████ | 595/1184 [01:19<01:19, 7.40it/s] + 60%|████████████████████████ | 714/1184 [01:34<01:01, 7.62it/s] + 70%|████████████████████████████▏ | 833/1184 [01:52<00:48, 7.30it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:08<00:32, 7.24it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:23<00:14, 7.58it/s] +100%|████████████████████████████████████████| 1184/1184 [02:37<00:00, 7.51it/s] +Done, elapsed time: 157.6s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:41 + diff --git a/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..5ba8dbd5f664669e8189411b7f28092bb7b81771 --- /dev/null +++ b/1_data_prepare/data/disp-20/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +2.493836837151656299e-03 8.945402146856196168e-01 1.779035662716631272e+00 2.664984845295689908e+00 1.795450465137502727e+00 2.679022117030653405e+00 3.561448002453166506e+00 4.436761937590365967e+00 -1.021232816312474083e-02 8.861092131268514249e-01 1.790002010630389773e+00 2.664549150628113594e+00 1.783044138693477443e+00 2.678770552247717429e+00 3.566178485932281816e+00 4.463317529331992439e+00 +1.577453278775682935e-02 8.978289645206538605e-01 1.785440898783879238e+00 2.676579695024210892e+00 -1.523186903730562765e-02 9.074052397083713917e-01 1.802311569540194336e+00 2.679650142782895372e+00 1.790583563327224237e+00 2.662446954307107649e+00 3.566008239075588726e+00 4.443494745442662541e+00 1.785933393349958376e+00 2.662734604049831422e+00 3.578172956023219609e+00 4.464447669942048336e+00 +-9.529553212782342813e-04 8.936160906584178498e-01 1.073631749147790915e-02 8.847487912809094412e-01 1.777910780388920253e+00 2.674592495672707404e+00 1.769019859863015798e+00 2.670229456047296335e+00 1.785938005994603506e+00 2.683974571563078282e+00 1.801966368802912388e+00 2.668330917591159590e+00 3.564587637138503240e+00 4.473187643175078776e+00 3.570427251176781613e+00 4.463227082742920793e+00 diff --git a/1_data_prepare/data/disp-20/reconstruction/calc.py b/1_data_prepare/data/disp-20/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-20/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-20/reconstruction/hpro.log b/1_data_prepare/data/disp-20/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..0c281723241820ef6cc81d5b171d8359dfb4b783 --- /dev/null +++ b/1_data_prepare/data/disp-20/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1184 blocks + 10%|████ | 119/1184 [00:18<02:42, 6.56it/s] + 20%|████████ | 238/1184 [00:32<02:04, 7.61it/s] + 30%|████████████ | 357/1184 [00:47<01:49, 7.55it/s] + 40%|████████████████ | 476/1184 [01:03<01:32, 7.67it/s] + 50%|████████████████████ | 595/1184 [01:19<01:18, 7.48it/s] + 60%|████████████████████████ | 714/1184 [01:34<01:01, 7.66it/s] + 70%|████████████████████████████▏ | 833/1184 [01:52<00:48, 7.28it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:09<00:32, 7.17it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:23<00:15, 7.49it/s] +100%|████████████████████████████████████████| 1184/1184 [02:39<00:00, 7.41it/s] +Done, elapsed time: 159.7s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:43 + diff --git a/1_data_prepare/data/disp-20/scf/diamond.save/C.upf b/1_data_prepare/data/disp-20/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-20/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.001728026442 -0.001995185209 0.002694326459 + C 0.125722573741 0.124800580515 0.125981649723 + C 1.002402796968 1.000607104209 0.498141329729 + C 0.125643908268 0.122393319612 0.624728869063 + C -0.004593713738 0.503026789580 0.000323495334 + C 0.126573537837 0.623242132863 0.127815371692 + C 0.001385397667 0.494555129666 0.503888381614 + C 0.127995186687 0.620597316189 0.623238383400 + C 0.502766176028 -0.002082686502 -0.000780315508 + C 0.625218995739 0.127226917713 0.121191701209 + C 0.501538071144 0.003638931928 0.498183891671 + C 0.623391717866 0.124668534251 0.622331508456 + C 0.500066848063 0.499256852364 0.000615348319 + C 0.624775959887 0.629271599979 0.121715378985 + C 0.502161721834 0.498799100556 0.500970590562 + C 0.625785986293 0.625469154050 0.625811342780 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-20/scf/pw.out b/1_data_prepare/data/disp-20/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..18ef45091960474ca7e580f0124a71d52f54f7b9 --- /dev/null +++ b/1_data_prepare/data/disp-20/scf/pw.out @@ -0,0 +1,502 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 6:29 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10222 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0009887 0.0062542 -0.0003778 ) + 2 C tau( 2) = ( 0.3546596 0.3559635 0.3542932 ) + 3 C tau( 3) = ( 2.1195504 2.1220899 2.8326838 ) + 4 C tau( 4) = ( 1.0565903 1.0611874 0.3507776 ) + 5 C tau( 5) = ( 0.7118448 -0.0060390 0.7048908 ) + 6 C tau( 6) = ( 1.0621557 0.3597602 1.0603995 ) + 7 C tau( 7) = ( 1.4120124 0.7145650 0.7013658 ) + 8 C tau( 8) = ( 1.7590493 1.0624047 1.0586697 ) + 9 C tau( 9) = ( -0.0040489 0.7099152 0.7080734 ) + 10 C tau( 10) = ( 0.3513170 1.0555841 1.0641192 ) + 11 C tau( 11) = ( 0.7096846 1.4138204 0.7144282 ) + 12 C tau( 12) = ( 1.0564176 1.7617187 1.0579170 ) + 13 C tau( 13) = ( 0.7069260 0.7080716 1.4132571 ) + 14 C tau( 14) = ( 1.0620560 1.0556982 1.7734911 ) + 15 C tau( 15) = ( 1.4138879 1.4186433 1.4155724 ) + 16 C tau( 16) = ( 1.7695778 1.7700259 1.7695420 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.47537725 Ry + estimated scf accuracy < 0.86144058 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.52590819 Ry + estimated scf accuracy < 0.02998141 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.68E-05, avg # of iterations = 3.6 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.53773766 Ry + estimated scf accuracy < 0.00066649 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.04E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.53845535 Ry + estimated scf accuracy < 0.00008708 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-07, avg # of iterations = 3.6 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.53847548 Ry + estimated scf accuracy < 0.00000549 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.58E-09, avg # of iterations = 4.6 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.53847826 Ry + estimated scf accuracy < 0.00000093 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.45E-09, avg # of iterations = 3.1 + + total cpu time spent up to now is 6.8 secs + + total energy = -192.53847842 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.33E-11, avg # of iterations = 5.1 + + total cpu time spent up to now is 7.9 secs + + total energy = -192.53847844 Ry + estimated scf accuracy < 9.1E-09 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.42E-11, avg # of iterations = 2.1 + + total cpu time spent up to now is 8.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1339 -2.4319 -2.3710 -2.3253 -2.3224 -0.0946 -0.0579 -0.0274 + 0.0308 0.4762 0.5383 0.5520 0.6213 0.6487 0.6808 6.9815 + 7.0220 7.0412 7.0602 7.0864 7.0978 10.3821 10.4603 10.5143 + 10.5282 10.5973 10.6157 10.6656 10.6896 13.2619 13.3776 13.4801 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3675 -5.1218 -2.4114 -2.3839 -2.3513 -1.5534 -1.5288 -1.5001 + 1.2782 1.3316 1.3434 3.0734 3.1118 3.1279 4.0096 5.7101 + 5.7511 5.7731 7.6411 7.6931 7.7351 8.3740 8.4174 8.4503 + 9.2909 9.3435 9.4144 9.6788 10.9797 11.0689 12.2807 12.3784 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1131 -4.1182 -3.5429 -3.4463 -3.4175 -3.3835 1.0311 1.0998 + 1.1623 1.1891 2.7233 2.7925 2.8446 2.8952 5.4908 5.5173 + 5.5683 5.5964 6.1693 7.5875 7.6578 7.7144 7.7475 8.0367 + 8.0670 10.2905 10.3922 10.4147 10.4756 10.7704 10.8424 11.1663 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1069 -5.3872 -5.3275 -3.1918 -3.1626 -0.7298 -0.6024 -0.5379 + 1.5755 1.6416 2.4284 3.9810 4.6183 4.6370 5.5167 5.5862 + 6.0224 6.0478 6.1150 6.1896 7.3793 7.4420 7.7018 8.4965 + 8.5816 8.6225 8.6612 9.4743 9.5311 9.9214 10.0002 11.9538 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3679 -5.1193 -2.4516 -2.3890 -2.3228 -1.6045 -1.5332 -1.4606 + 1.2869 1.3426 1.4156 3.0723 3.1437 3.2357 3.9500 5.6148 + 5.6470 5.7116 7.6957 7.7380 7.7598 8.2618 8.3038 8.3931 + 9.3806 9.4122 9.4593 9.5928 11.0240 11.1040 12.3415 12.4278 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3678 -5.1202 -2.4484 -2.3632 -2.3397 -1.5999 -1.5164 -1.4754 + 1.2830 1.3048 1.4032 3.0512 3.1148 3.2002 3.9865 5.6615 + 5.7140 5.7588 7.6720 7.6974 7.7449 8.3100 8.3909 8.4288 + 9.3315 9.3659 9.4310 9.6467 10.9672 11.1156 12.2766 12.4244 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3677 -5.1206 -2.4398 -2.3790 -2.3397 -1.5841 -1.5260 -1.4778 + 1.2888 1.3213 1.3947 3.0861 3.1156 3.1910 3.9753 5.6330 + 5.6953 5.7520 7.6851 7.7029 7.7517 8.2593 8.3765 8.4459 + 9.3524 9.3782 9.4475 9.6273 10.9689 11.1137 12.2901 12.4397 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1132 -4.1185 -3.5303 -3.4342 -3.4236 -3.4021 1.0590 1.0859 + 1.1347 1.1997 2.7362 2.8105 2.8246 2.8855 5.5025 5.5300 + 5.5581 5.5862 6.1725 7.6062 7.6692 7.6912 7.7459 8.0179 + 8.0800 10.2600 10.3896 10.4357 10.4781 10.7733 10.8539 11.1531 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1131 -4.1191 -3.5170 -3.4574 -3.4407 -3.3750 1.0695 1.1043 + 1.1440 1.1641 2.7446 2.8016 2.8183 2.8895 5.5048 5.5171 + 5.5708 5.5786 6.1757 7.5989 7.6675 7.6926 7.7583 8.0462 + 8.0479 10.3525 10.3686 10.3949 10.4568 10.7982 10.8197 11.1541 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1088 -5.3841 -5.3266 -3.2360 -3.1244 -0.7381 -0.5835 -0.5640 + 1.6249 1.6808 2.3837 3.9673 4.6014 4.7670 5.4742 5.5212 + 5.9747 6.0355 6.1278 6.1903 7.4063 7.4555 7.6486 8.4542 + 8.5399 8.5808 8.7155 9.4907 9.6062 9.8920 9.9737 12.0459 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1078 -5.3946 -5.3176 -3.2228 -3.1379 -0.7229 -0.6207 -0.5455 + 1.6338 1.6907 2.3752 3.9636 4.6404 4.7553 5.4298 5.5282 + 6.0012 6.0238 6.1172 6.1832 7.4211 7.4687 7.6231 8.4161 + 8.5540 8.5845 8.7219 9.5283 9.5975 9.8777 9.9620 12.0671 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1075 -5.3942 -5.3190 -3.1995 -3.1548 -0.7345 -0.5815 -0.5533 + 1.5777 1.6203 2.4399 3.9865 4.5838 4.6437 5.5545 5.5823 + 6.0203 6.0507 6.1160 6.1961 7.3828 7.4246 7.7167 8.5326 + 8.5772 8.6291 8.6387 9.4197 9.5533 9.9436 9.9968 11.9301 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1076 -5.3780 -5.3358 -3.1802 -3.1768 -0.7198 -0.5852 -0.5745 + 1.6209 1.6418 2.4066 3.9740 4.6529 4.6603 5.5107 5.5321 + 6.0123 6.0410 6.1128 6.1876 7.4130 7.4364 7.6629 8.5115 + 8.5504 8.6037 8.6713 9.4907 9.5666 9.8782 10.0035 11.9994 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1079 -5.3778 -5.3352 -3.1990 -3.1587 -0.7213 -0.6058 -0.5498 + 1.5799 1.6778 2.4094 3.9738 4.6278 4.6800 5.4883 5.5510 + 6.0339 6.0522 6.1118 6.1681 7.3786 7.4725 7.6676 8.4614 + 8.5738 8.6200 8.6757 9.4945 9.5423 9.9340 9.9683 11.9964 + + highest occupied level (ev): 13.4801 + +! total energy = -192.53847844 Ry + estimated scf accuracy < 7.4E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.99272218 Ry + hartree contribution = 15.45717481 Ry + xc contribution = -69.42378388 Ry + ewald contribution = -204.56459155 Ry + + convergence has been achieved in 9 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00661852 -0.01378519 0.00107592 + atom 2 type 1 force = -0.00017742 -0.01088129 0.00421914 + atom 3 type 1 force = -0.01170275 -0.00134750 -0.02749541 + atom 4 type 1 force = 0.01180690 0.01641530 0.00478376 + atom 5 type 1 force = -0.02376072 0.03032518 0.01925878 + atom 6 type 1 force = -0.00331426 -0.02098911 -0.01146712 + atom 7 type 1 force = 0.00183744 -0.02042897 0.01580801 + atom 8 type 1 force = 0.03524810 0.00309857 0.00894592 + atom 9 type 1 force = 0.01727501 -0.02838791 0.00668024 + atom 10 type 1 force = 0.00169794 0.02956731 -0.00373455 + atom 11 type 1 force = -0.02623588 -0.01013489 -0.03102669 + atom 12 type 1 force = 0.01324740 0.03252972 0.03006000 + atom 13 type 1 force = 0.00271542 -0.00978141 0.01186654 + atom 14 type 1 force = -0.00478163 0.02536466 -0.02755616 + atom 15 type 1 force = -0.00127887 -0.01815557 0.00115089 + atom 16 type 1 force = -0.00595814 -0.00340890 -0.00256928 + The non-local contrib. to forces + atom 1 type 1 force = -0.00668740 -0.01749004 0.00087820 + atom 2 type 1 force = -0.00601122 -0.00706189 -0.00317885 + atom 3 type 1 force = -0.00436385 -0.00012919 -0.01559482 + atom 4 type 1 force = 0.01067126 0.00626804 0.01157334 + atom 5 type 1 force = -0.01992838 0.02796980 0.00991705 + atom 6 type 1 force = -0.00418867 -0.01763182 -0.00281659 + atom 7 type 1 force = 0.00341669 -0.01795504 0.01960159 + atom 8 type 1 force = 0.03048034 0.00058583 0.00474031 + atom 9 type 1 force = 0.01344876 -0.01717850 0.00423093 + atom 10 type 1 force = 0.00699497 0.02307828 -0.00680335 + atom 11 type 1 force = -0.01667073 0.00164008 -0.02635424 + atom 12 type 1 force = 0.01055756 0.02347224 0.02082098 + atom 13 type 1 force = 0.00174176 -0.00435075 0.00913478 + atom 14 type 1 force = -0.00643164 0.01939871 -0.01546822 + atom 15 type 1 force = -0.00207359 -0.01895913 -0.00356362 + atom 16 type 1 force = -0.01129632 -0.00178558 -0.00714325 + The ionic contribution to forces + atom 1 type 1 force = -0.03309364 -0.02684366 -0.02155397 + atom 2 type 1 force = 0.01681255 -0.04508248 0.12925392 + atom 3 type 1 force = -0.00114186 0.05166490 -0.15504883 + atom 4 type 1 force = -0.02895377 0.11464122 -0.12752892 + atom 5 type 1 force = -0.03172499 0.09026492 0.11038706 + atom 6 type 1 force = -0.03073237 -0.08181781 -0.07350411 + atom 7 type 1 force = 0.01820919 -0.10230307 -0.03914008 + atom 8 type 1 force = 0.11658951 0.02189234 0.08613526 + atom 9 type 1 force = 0.07856949 -0.09322884 0.08245289 + atom 10 type 1 force = -0.07163774 0.04189091 -0.01871889 + atom 11 type 1 force = -0.17406433 -0.07201266 -0.10599082 + atom 12 type 1 force = 0.04395723 0.14933809 0.09926374 + atom 13 type 1 force = 0.00552606 -0.03804192 0.01285014 + atom 14 type 1 force = 0.04041748 0.06617694 -0.13990764 + atom 15 type 1 force = 0.02661109 0.02355462 0.10933095 + atom 16 type 1 force = 0.02465609 -0.10009350 0.05171931 + The local contribution to forces + atom 1 type 1 force = 0.03278612 0.02955375 0.02180534 + atom 2 type 1 force = -0.01127135 0.04072786 -0.12096498 + atom 3 type 1 force = -0.00630975 -0.05272968 0.14129543 + atom 4 type 1 force = 0.03047612 -0.10335436 0.12071736 + atom 5 type 1 force = 0.02685615 -0.08623985 -0.10011044 + atom 6 type 1 force = 0.03130288 0.07758471 0.06419297 + atom 7 type 1 force = -0.01966278 0.09858137 0.03580821 + atom 8 type 1 force = -0.11002381 -0.01942243 -0.08127425 + atom 9 type 1 force = -0.07380384 0.08053629 -0.07928917 + atom 10 type 1 force = 0.06632628 -0.03420580 0.02136627 + atom 11 type 1 force = 0.16277460 0.05958335 0.09963204 + atom 12 type 1 force = -0.04047388 -0.13824847 -0.08862062 + atom 13 type 1 force = -0.00425516 0.03252728 -0.00947418 + atom 14 type 1 force = -0.03879563 -0.05925231 0.12586073 + atom 15 type 1 force = -0.02617028 -0.02349282 -0.10402508 + atom 16 type 1 force = -0.01943525 0.09797176 -0.04690954 + The core correction contribution to forces + atom 1 type 1 force = 0.00038020 0.00099612 -0.00005025 + atom 2 type 1 force = 0.00029216 0.00053156 -0.00089287 + atom 3 type 1 force = 0.00011060 -0.00015678 0.00185208 + atom 4 type 1 force = -0.00038349 -0.00113836 0.00002584 + atom 5 type 1 force = 0.00103242 -0.00167032 -0.00093807 + atom 6 type 1 force = 0.00030533 0.00087946 0.00066158 + atom 7 type 1 force = -0.00012496 0.00125185 -0.00045937 + atom 8 type 1 force = -0.00180178 0.00004203 -0.00065836 + atom 9 type 1 force = -0.00093956 0.00147962 -0.00071573 + atom 10 type 1 force = 0.00001878 -0.00119377 0.00042501 + atom 11 type 1 force = 0.00172824 0.00065446 0.00169044 + atom 12 type 1 force = -0.00079505 -0.00203672 -0.00140431 + atom 13 type 1 force = -0.00029570 0.00008795 -0.00064425 + atom 14 type 1 force = 0.00002480 -0.00095835 0.00195456 + atom 15 type 1 force = 0.00035039 0.00073970 -0.00059570 + atom 16 type 1 force = 0.00011793 0.00050135 -0.00023471 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000379 -0.00000128 -0.00000339 + atom 2 type 1 force = 0.00000043 0.00000376 0.00000193 + atom 3 type 1 force = 0.00000212 0.00000335 0.00000074 + atom 4 type 1 force = -0.00000321 -0.00000115 -0.00000385 + atom 5 type 1 force = 0.00000408 0.00000072 0.00000318 + atom 6 type 1 force = -0.00000143 -0.00000357 -0.00000096 + atom 7 type 1 force = -0.00000068 -0.00000399 -0.00000233 + atom 8 type 1 force = 0.00000386 0.00000090 0.00000296 + atom 9 type 1 force = 0.00000016 0.00000361 0.00000133 + atom 10 type 1 force = -0.00000435 -0.00000222 -0.00000358 + atom 11 type 1 force = -0.00000365 -0.00000003 -0.00000410 + atom 12 type 1 force = 0.00000154 0.00000469 0.00000023 + atom 13 type 1 force = -0.00000154 -0.00000387 0.00000006 + atom 14 type 1 force = 0.00000337 -0.00000023 0.00000443 + atom 15 type 1 force = 0.00000352 0.00000216 0.00000434 + atom 16 type 1 force = -0.00000058 -0.00000283 -0.00000108 + + Total force = 0.118850 Total SCF correction = 0.000019 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.40s CPU 0.50s WALL ( 1 calls) + electrons : 7.18s CPU 8.22s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.38s CPU 0.47s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 6.49s CPU 7.39s WALL ( 9 calls) + sum_band : 0.63s CPU 0.76s WALL ( 9 calls) + v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) + + Called by c_bands: + init_us_2 : 0.12s CPU 0.13s WALL ( 280 calls) + init_us_2:cp : 0.12s CPU 0.13s WALL ( 280 calls) + cegterg : 6.21s CPU 7.10s WALL ( 126 calls) + + Called by *egterg: + cdiaghg : 0.56s CPU 0.56s WALL ( 568 calls) + h_psi : 4.92s CPU 5.87s WALL ( 582 calls) + g_psi : 0.01s CPU 0.02s WALL ( 442 calls) + + Called by h_psi: + h_psi:calbec : 0.55s CPU 0.60s WALL ( 582 calls) + vloc_psi : 3.68s CPU 4.56s WALL ( 582 calls) + add_vuspsi : 0.65s CPU 0.67s WALL ( 582 calls) + + General routines + calbec : 0.60s CPU 0.66s WALL ( 638 calls) + fft : 0.02s CPU 0.04s WALL ( 110 calls) + ffts : 0.00s CPU 0.00s WALL ( 9 calls) + fftw : 3.93s CPU 4.86s WALL ( 31706 calls) + + Parallel routines + + PWSCF : 7.73s CPU 8.92s WALL + + + This run was terminated on: 13: 6:37 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-20/scf/pw2bgw.in b/1_data_prepare/data/disp-20/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-20/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-20/scf/pw2bgw.out b/1_data_prepare/data/disp-20/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..3b211f59d21554aa1661f1576bc59e73170770fa --- /dev/null +++ b/1_data_prepare/data/disp-20/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:42:38 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13795 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:42:39 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..e79eaa8d63518e12427b128971bc4083b47c56a8 --- /dev/null +++ b/1_data_prepare/data/disp-22/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +3.148658144136070453e-02 8.976779875681735188e-01 1.835578912919111350e+00 2.660733423271116838e+00 1.799185063490843062e+00 2.739518109002664126e+00 3.568140102060668895e+00 4.428066220204781800e+00 1.197669366822393285e-02 9.389696022956018906e-01 1.790233553410731870e+00 2.661483470407482788e+00 1.778321179861496848e+00 2.627958233606461302e+00 3.548233116682295574e+00 4.466570210112491779e+00 +-1.605705633414475711e-02 9.540078255697547194e-01 1.789437322356411286e+00 2.665639579042455853e+00 -1.721100010590617679e-02 9.435762944986985090e-01 1.787100938656296822e+00 2.667528702166675814e+00 1.802915877036032510e+00 2.638477028418222847e+00 3.598412946772768350e+00 4.491110422121833423e+00 1.810009796963901518e+00 2.719546208750854621e+00 3.578874103709500432e+00 4.442240842538462964e+00 +3.952182194622477773e-02 8.710743649017251844e-01 -1.954254009468285591e-02 9.044749778104551607e-01 1.782769361090903448e+00 2.688339708366901615e+00 1.801905538026763454e+00 2.625192476098311634e+00 1.769004404997280844e+00 2.631318751905922237e+00 1.834017829570338654e+00 2.674094744201144902e+00 3.586569684055375795e+00 4.500152737741792919e+00 3.581820903293073233e+00 4.438601296117188788e+00 diff --git a/1_data_prepare/data/disp-22/reconstruction/calc.py b/1_data_prepare/data/disp-22/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-22/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-22/reconstruction/hpro.log b/1_data_prepare/data/disp-22/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..d75cd164fa5e5a8bd2684e05582dc417fed58a6d --- /dev/null +++ b/1_data_prepare/data/disp-22/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1195 blocks + 10%|████ | 120/1195 [00:13<02:03, 8.72it/s] + 20%|████████ | 240/1195 [00:31<02:09, 7.37it/s] + 30%|████████████ | 360/1195 [00:45<01:44, 7.98it/s] + 40%|████████████████ | 480/1195 [01:03<01:36, 7.39it/s] + 50%|████████████████████ | 600/1195 [01:18<01:18, 7.56it/s] + 60%|████████████████████████ | 720/1195 [01:31<00:58, 8.06it/s] + 70%|████████████████████████████ | 840/1195 [01:49<00:47, 7.52it/s] + 80%|████████████████████████████████▏ | 960/1195 [02:05<00:30, 7.58it/s] + 90%|████████████████████████████████████▏ | 1080/1195 [02:23<00:15, 7.25it/s] +100%|████████████████████████████████████████| 1195/1195 [02:35<00:00, 7.67it/s] +Done, elapsed time: 155.7s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:39 + diff --git a/1_data_prepare/data/disp-22/scf/diamond.save/C.upf b/1_data_prepare/data/disp-22/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-22/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.001124448533 0.012204297698 -0.003377109175 + C 0.129997785744 0.114205849092 0.137456048341 + C 0.990792804780 1.003728490396 0.510871709799 + C 0.127471423348 0.126095994199 0.619834318382 + C -0.004713583197 0.504508750630 -0.000111479914 + C 0.125090817835 0.628578851380 0.139438561224 + C 0.002924919349 0.502235029959 0.498084595594 + C 0.121201984667 0.614764507562 0.626633368256 + C 0.499010876177 -0.003074681579 0.006432319279 + C 0.607068430166 0.130615548974 0.132622354838 + C 0.510540681983 0.003621872193 0.498265863876 + C 0.631303854612 0.118372272642 0.627768313877 + C 0.507185071976 0.498301243234 0.000246887128 + C 0.643641816068 0.617965344186 0.118776521609 + C 0.506372566952 0.497782438820 0.496956310537 + C 0.618765339413 0.625586019982 0.626606358200 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-22/scf/pw.out b/1_data_prepare/data/disp-22/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..f06ef0e532aed541e0c9569a94e1e9f1acefc0a8 --- /dev/null +++ b/1_data_prepare/data/disp-22/scf/pw.out @@ -0,0 +1,547 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 6:53 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10118 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0124835 -0.0063662 0.0156693 ) + 2 C tau( 2) = ( 0.3559037 0.3782368 0.3453561 ) + 3 C tau( 3) = ( 2.1419681 2.1236743 2.8206791 ) + 4 C tau( 4) = ( 1.0549048 1.0568499 0.3585985 ) + 5 C tau( 5) = ( 0.7133255 -0.0068237 0.7068171 ) + 6 C tau( 6) = ( 1.0861406 0.3741010 1.0658499 ) + 7 C tau( 7) = ( 1.4146656 0.7085344 0.7144041 ) + 8 C tau( 8) = ( 1.7556017 1.0575989 1.0408138 ) + 9 C tau( 9) = ( 0.0047484 0.7148046 0.7013597 ) + 10 C tau( 10) = ( 0.3722746 1.0460807 1.0432427 ) + 11 C tau( 11) = ( 0.7097764 1.4266679 0.7271357 ) + 12 C tau( 12) = ( 1.0552021 1.7805969 1.0602021 ) + 13 C tau( 13) = ( 0.7050535 0.7176172 1.4219724 ) + 14 C tau( 14) = ( 1.0419103 1.0782224 1.7841820 ) + 15 C tau( 15) = ( 1.4067730 1.4189213 1.4200896 ) + 16 C tau( 16) = ( 1.7708674 1.7612215 1.7597786 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.41103207 Ry + estimated scf accuracy < 0.86973157 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.46413162 Ry + estimated scf accuracy < 0.03030821 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.74E-05, avg # of iterations = 3.1 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.47617408 Ry + estimated scf accuracy < 0.00078877 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.23E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.47698729 Ry + estimated scf accuracy < 0.00014667 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.29E-07, avg # of iterations = 3.3 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.47704715 Ry + estimated scf accuracy < 0.00002015 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.15E-08, avg # of iterations = 3.3 + + total cpu time spent up to now is 5.9 secs + + total energy = -192.47705175 Ry + estimated scf accuracy < 0.00000132 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.06E-09, avg # of iterations = 5.2 + + total cpu time spent up to now is 7.0 secs + + total energy = -192.47705282 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.36E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.8 secs + + total energy = -192.47705281 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.61E-10, avg # of iterations = 4.1 + + total cpu time spent up to now is 8.9 secs + + total energy = -192.47705285 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.60E-10, avg # of iterations = 1.6 + + total cpu time spent up to now is 9.5 secs + + total energy = -192.47705285 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.10E-11, avg # of iterations = 3.1 + + total cpu time spent up to now is 10.4 secs + + total energy = -192.47705286 Ry + estimated scf accuracy < 3.9E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.06E-13, avg # of iterations = 5.3 + + total cpu time spent up to now is 11.7 secs + + total energy = -192.47705286 Ry + estimated scf accuracy < 2.0E-10 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.13E-13, avg # of iterations = 1.1 + + total cpu time spent up to now is 12.2 secs + + total energy = -192.47705286 Ry + estimated scf accuracy < 1.7E-10 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.72E-13, avg # of iterations = 1.9 + + total cpu time spent up to now is 12.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1617 -2.5782 -2.5225 -2.3777 -2.1785 -0.2742 -0.2022 -0.0699 + 0.0483 0.3507 0.4254 0.5994 0.6609 0.8328 0.9672 6.8675 + 6.9204 7.0039 7.0541 7.1062 7.2276 10.0666 10.2593 10.3263 + 10.4964 10.5702 10.7267 10.8618 11.0489 13.1066 13.4135 13.8640 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4004 -5.1537 -2.6100 -2.4633 -2.2661 -1.7068 -1.5638 -1.3305 + 1.1125 1.4076 1.4876 2.9083 3.2050 3.3857 3.9361 5.4577 + 5.6109 5.7515 7.5737 7.6919 7.8306 8.1040 8.2711 8.4814 + 9.2617 9.3977 9.4344 9.8048 10.8465 11.3440 12.3287 12.7241 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1457 -4.1888 -3.7665 -3.5404 -3.3888 -3.1476 0.8718 0.9677 + 1.1403 1.3514 2.4674 2.7668 2.9243 3.0808 5.3385 5.4453 + 5.5832 5.6989 6.1889 7.2843 7.6194 7.6905 7.9299 8.0649 + 8.1531 10.0427 10.3435 10.4662 10.5167 10.8234 10.9602 11.4425 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1572 -5.4511 -5.3216 -3.3540 -3.0288 -0.8408 -0.6072 -0.5153 + 1.4862 1.6527 2.4522 3.9354 4.3358 4.8060 5.4866 5.5785 + 5.8931 5.9719 6.1598 6.3510 7.2648 7.3847 7.8016 8.3765 + 8.4839 8.7371 8.8103 9.4265 9.5380 9.9370 10.2831 11.9599 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4000 -5.1563 -2.5688 -2.5414 -2.2741 -1.6340 -1.5249 -1.3838 + 1.2054 1.3274 1.4563 3.0934 3.1318 3.3212 3.9197 5.4687 + 5.5833 5.6524 7.5058 7.7554 7.8302 8.1224 8.3107 8.4178 + 9.3258 9.4231 9.5838 9.7770 10.8263 11.1591 12.4060 12.7649 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4017 -5.1534 -2.5481 -2.4679 -2.3026 -1.6256 -1.5530 -1.4298 + 1.1971 1.2856 1.4396 2.9983 3.1089 3.2394 3.9939 5.5615 + 5.6674 5.8718 7.5353 7.6797 7.7322 8.2090 8.2895 8.6359 + 9.2270 9.4190 9.4939 9.7934 10.8203 11.2238 12.1313 12.7114 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3982 -5.1640 -2.5811 -2.4555 -2.2560 -1.6948 -1.5561 -1.2913 + 1.0672 1.2781 1.4347 2.8262 3.0063 3.2424 4.0886 5.7182 + 5.8112 6.0128 7.5159 7.6319 7.6724 8.3388 8.4676 8.7033 + 9.0928 9.1967 9.3775 9.9900 10.9180 11.1606 12.1806 12.4301 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1485 -4.1987 -3.6128 -3.5512 -3.4312 -3.2513 0.8630 1.0642 + 1.1231 1.2436 2.6400 2.7931 2.8446 3.0185 5.3987 5.4490 + 5.5824 5.6394 6.1712 7.4154 7.6235 7.6811 7.8470 8.0945 + 8.1104 10.0233 10.2492 10.4000 10.4926 10.8189 11.1338 11.4656 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1465 -4.1937 -3.6756 -3.6013 -3.3498 -3.2250 0.8507 1.0828 + 1.1591 1.2512 2.5641 2.7211 2.8956 3.0585 5.4365 5.4703 + 5.5380 5.5937 6.1935 7.3642 7.5606 7.7227 7.8998 7.9994 + 8.2355 10.0028 10.3067 10.3669 10.6382 10.7711 11.1142 11.3792 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1702 -5.4310 -5.3216 -3.2670 -3.1549 -0.8376 -0.6068 -0.4906 + 1.5233 1.7871 2.3022 3.8933 4.6582 4.7671 5.2436 5.4486 + 5.8757 6.0780 6.2004 6.2899 7.2826 7.4647 7.6855 8.3655 + 8.4044 8.7104 8.7636 9.4660 9.6292 9.9804 10.1293 12.1898 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1500 -5.5291 -5.2484 -3.2517 -3.1415 -0.8775 -0.6191 -0.4471 + 1.4675 1.6530 2.4571 3.9167 4.5442 4.6584 5.3445 5.6254 + 5.8918 6.0257 6.1459 6.3340 7.2901 7.4404 7.7864 8.3719 + 8.5109 8.6077 8.8368 9.3693 9.6951 9.8903 10.2301 12.0181 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1661 -5.5259 -5.2176 -3.2548 -3.1718 -0.9086 -0.5713 -0.4791 + 1.4900 1.7847 2.3460 3.9346 4.6263 4.7362 5.3313 5.5361 + 5.7849 5.9636 6.2216 6.3397 7.3136 7.4427 7.8021 8.3059 + 8.3864 8.6597 8.7751 9.2885 9.7620 9.9537 10.1749 12.1904 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1609 -5.4793 -5.2829 -3.2864 -3.1388 -0.8342 -0.6061 -0.5249 + 1.6155 1.8060 2.2719 3.8957 4.6464 4.9006 5.2148 5.4184 + 5.8568 6.0165 6.1119 6.3166 7.3448 7.4672 7.5628 8.2276 + 8.4136 8.6906 8.8079 9.4819 9.8566 9.9201 10.0330 12.3381 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1613 -5.4839 -5.2793 -3.2598 -3.1352 -0.9110 -0.5645 -0.4346 + 1.4644 1.5469 2.4880 3.9495 4.4464 4.5590 5.5076 5.6291 + 5.8604 6.0217 6.2522 6.4504 7.2324 7.3084 7.9043 8.4047 + 8.5069 8.6668 8.8754 9.3326 9.5496 10.0311 10.2445 11.7928 + + highest occupied level (ev): 13.8640 + +! total energy = -192.47705286 Ry + estimated scf accuracy < 4.5E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.76522702 Ry + hartree contribution = 15.56049043 Ry + xc contribution = -69.43507625 Ry + ewald contribution = -204.36769406 Ry + + convergence has been achieved in 14 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01393175 0.04257068 -0.06317027 + atom 2 type 1 force = 0.02465315 -0.10286315 0.01826642 + atom 3 type 1 force = -0.10910467 0.04223107 0.02056806 + atom 4 type 1 force = 0.05513813 0.04941334 -0.00148986 + atom 5 type 1 force = -0.05139484 0.12014904 0.04495871 + atom 6 type 1 force = -0.08290393 -0.10777244 0.04184034 + atom 7 type 1 force = 0.00594726 -0.00964205 -0.06395832 + atom 8 type 1 force = 0.06542845 0.04802081 0.08902479 + atom 9 type 1 force = -0.01520096 0.00109859 0.00212510 + atom 10 type 1 force = -0.06611282 0.07642937 0.10291373 + atom 11 type 1 force = -0.00615556 -0.05040132 -0.10424018 + atom 12 type 1 force = 0.06985645 -0.03145773 0.00744388 + atom 13 type 1 force = 0.03805556 -0.04624043 -0.03125490 + atom 14 type 1 force = 0.08393526 -0.05405865 -0.07375234 + atom 15 type 1 force = 0.01367958 -0.01084892 -0.03226065 + atom 16 type 1 force = -0.01188932 0.03337179 0.04298548 + The non-local contrib. to forces + atom 1 type 1 force = -0.02281382 0.05628917 -0.05065971 + atom 2 type 1 force = 0.00939336 -0.07702640 0.02518472 + atom 3 type 1 force = -0.08160892 0.01753655 0.02883219 + atom 4 type 1 force = 0.05378312 0.02621882 -0.01594740 + atom 5 type 1 force = -0.02842463 0.05444135 0.01161966 + atom 6 type 1 force = -0.07634138 -0.07148828 0.00398912 + atom 7 type 1 force = 0.00511901 0.00448436 -0.02470169 + atom 8 type 1 force = 0.05428074 0.03513442 0.07288627 + atom 9 type 1 force = -0.00124750 0.00072697 0.02033737 + atom 10 type 1 force = -0.05027594 0.07177717 0.08527660 + atom 11 type 1 force = 0.00143456 -0.05251377 -0.08740636 + atom 12 type 1 force = 0.03053450 -0.02730134 0.00111260 + atom 13 type 1 force = 0.02258175 -0.03194522 -0.02503875 + atom 14 type 1 force = 0.07674890 -0.04857909 -0.06532952 + atom 15 type 1 force = 0.01683096 0.00671127 -0.02268820 + atom 16 type 1 force = -0.01169333 0.03651035 0.04354346 + The ionic contribution to forces + atom 1 type 1 force = -0.09626861 -0.20959046 -0.12585987 + atom 2 type 1 force = 0.04880509 -0.09052151 0.11699909 + atom 3 type 1 force = -0.26911047 0.45697485 0.00665436 + atom 4 type 1 force = -0.12152719 0.34222244 -0.04258204 + atom 5 type 1 force = -0.25631634 0.72439317 0.61985816 + atom 6 type 1 force = -0.37768926 -0.51871027 0.33643593 + atom 7 type 1 force = 0.04571886 -0.13088340 -0.45866939 + atom 8 type 1 force = 0.14958176 0.40427296 0.50191391 + atom 9 type 1 force = -0.14398705 -0.08990098 -0.06498645 + atom 10 type 1 force = -0.30811942 0.05138594 0.10147364 + atom 11 type 1 force = 0.02386688 0.06369712 -0.34858666 + atom 12 type 1 force = 0.49585115 -0.06328892 -0.17735544 + atom 13 type 1 force = 0.09833100 -0.35427602 0.02379189 + atom 14 type 1 force = 0.36997731 -0.22814369 -0.20375078 + atom 15 type 1 force = 0.23017617 -0.20326598 -0.16399470 + atom 16 type 1 force = 0.11071012 -0.15436524 -0.12134164 + The local contribution to forces + atom 1 type 1 force = 0.10472240 0.19625573 0.11027470 + atom 2 type 1 force = -0.03183684 0.06128604 -0.12243141 + atom 3 type 1 force = 0.23647435 -0.42931356 -0.01426695 + atom 4 type 1 force = 0.12411467 -0.31671344 0.05753972 + atom 5 type 1 force = 0.23028827 -0.65161073 -0.58273716 + atom 6 type 1 force = 0.36574660 0.47701482 -0.29676764 + atom 7 type 1 force = -0.04400495 0.11613399 0.41433112 + atom 8 type 1 force = -0.13534326 -0.38859738 -0.47974880 + atom 9 type 1 force = 0.12797676 0.09005596 0.04734369 + atom 10 type 1 force = 0.28877438 -0.04334766 -0.07992209 + atom 11 type 1 force = -0.03109313 -0.06311678 0.32681760 + atom 12 type 1 force = -0.45229469 0.05769181 0.18255471 + atom 13 type 1 force = -0.08105809 0.33774422 -0.03036661 + atom 14 type 1 force = -0.35712105 0.21856851 0.19081283 + atom 15 type 1 force = -0.23279746 0.18444833 0.15236608 + atom 16 type 1 force = -0.11102721 0.15262777 0.12316301 + The core correction contribution to forces + atom 1 type 1 force = 0.00042503 -0.00038402 0.00307531 + atom 2 type 1 force = -0.00171039 0.00340110 -0.00148295 + atom 3 type 1 force = 0.00514046 -0.00296309 -0.00065031 + atom 4 type 1 force = -0.00123479 -0.00231275 -0.00050147 + atom 5 type 1 force = 0.00305688 -0.00707369 -0.00377841 + atom 6 type 1 force = 0.00537703 0.00541001 -0.00181509 + atom 7 type 1 force = -0.00088651 0.00062359 0.00508142 + atom 8 type 1 force = -0.00308929 -0.00278631 -0.00602435 + atom 9 type 1 force = 0.00205800 0.00021595 -0.00056937 + atom 10 type 1 force = 0.00350675 -0.00338922 -0.00391665 + atom 11 type 1 force = -0.00036351 0.00153106 0.00493141 + atom 12 type 1 force = -0.00423153 0.00144225 0.00113008 + atom 13 type 1 force = -0.00179955 0.00223293 0.00035773 + atom 14 type 1 force = -0.00566777 0.00409355 0.00451653 + atom 15 type 1 force = -0.00052624 0.00125773 0.00205574 + atom 16 type 1 force = 0.00012303 -0.00140309 -0.00238227 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000325 0.00000025 -0.00000069 + atom 2 type 1 force = 0.00000194 -0.00000240 -0.00000302 + atom 3 type 1 force = -0.00000010 -0.00000370 -0.00000123 + atom 4 type 1 force = 0.00000232 -0.00000175 0.00000134 + atom 5 type 1 force = 0.00000097 -0.00000108 -0.00000353 + atom 6 type 1 force = 0.00000308 0.00000128 -0.00000197 + atom 7 type 1 force = 0.00000086 -0.00000061 0.00000024 + atom 8 type 1 force = -0.00000151 -0.00000289 -0.00000223 + atom 9 type 1 force = -0.00000117 0.00000067 -0.00000013 + atom 10 type 1 force = 0.00000141 0.00000313 0.00000223 + atom 11 type 1 force = -0.00000036 0.00000104 0.00000385 + atom 12 type 1 force = -0.00000299 -0.00000154 0.00000194 + atom 13 type 1 force = 0.00000046 0.00000366 0.00000084 + atom 14 type 1 force = -0.00000212 0.00000206 -0.00000139 + atom 15 type 1 force = -0.00000384 -0.00000028 0.00000044 + atom 16 type 1 force = -0.00000193 0.00000199 0.00000292 + + Total force = 0.400012 Total SCF correction = 0.000014 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.48s WALL ( 1 calls) + electrons : 10.86s CPU 12.34s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.37s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 9.74s CPU 11.01s WALL ( 14 calls) + sum_band : 1.03s CPU 1.22s WALL ( 14 calls) + v_of_rho : 0.07s CPU 0.08s WALL ( 15 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) + + Called by c_bands: + init_us_2 : 0.18s CPU 0.20s WALL ( 420 calls) + init_us_2:cp : 0.18s CPU 0.19s WALL ( 420 calls) + cegterg : 9.28s CPU 10.54s WALL ( 196 calls) + + Called by *egterg: + cdiaghg : 0.77s CPU 0.79s WALL ( 803 calls) + h_psi : 7.30s CPU 8.59s WALL ( 817 calls) + g_psi : 0.02s CPU 0.02s WALL ( 607 calls) + + Called by h_psi: + h_psi:calbec : 0.80s CPU 0.87s WALL ( 817 calls) + vloc_psi : 5.51s CPU 6.71s WALL ( 817 calls) + add_vuspsi : 0.93s CPU 0.95s WALL ( 817 calls) + + General routines + calbec : 0.86s CPU 0.92s WALL ( 873 calls) + fft : 0.04s CPU 0.05s WALL ( 160 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 5.95s CPU 7.25s WALL ( 46472 calls) + + Parallel routines + + PWSCF : 11.41s CPU 13.05s WALL + + + This run was terminated on: 13: 7: 6 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-22/scf/pw2bgw.in b/1_data_prepare/data/disp-22/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-22/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-22/scf/pw2bgw.out b/1_data_prepare/data/disp-22/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..ab92120a90aba211143dfc1114c1905595f569ba --- /dev/null +++ b/1_data_prepare/data/disp-22/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:42:58 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13741 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:42:58 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..ea85f95b5a4623ea55615103eccbda143ab93943 --- /dev/null +++ b/1_data_prepare/data/disp-24/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +3.324548448190040029e-02 8.601475325563736618e-01 1.777779526838330515e+00 2.690120454916419490e+00 1.855602466369970394e+00 2.706769630143327721e+00 3.586161904362379804e+00 4.424359635371531319e+00 -1.924150393601779330e-03 9.044076220460559590e-01 1.776175299804175989e+00 2.638421763856394708e+00 1.774573093764446163e+00 2.679017291885550822e+00 3.534111745128491133e+00 4.433341156709318831e+00 +-3.119717779403718971e-02 8.730369306225845838e-01 1.790022985046952231e+00 2.679762565437798116e+00 -1.728563907791133515e-03 9.249157773942024985e-01 1.749209851498072288e+00 2.684329062234390495e+00 1.793362871162098582e+00 2.723661336326173465e+00 3.595922612743881253e+00 4.476671999225001919e+00 1.824771203231767336e+00 2.670057843557520627e+00 3.523798471264934840e+00 4.429008226676639737e+00 +1.838321714067787938e-02 9.491709400109521466e-01 2.610203190437575954e-02 9.026988294949025438e-01 1.789532970255704347e+00 2.710860907426170474e+00 1.832502944796323474e+00 2.652621722797945392e+00 1.793140715316786205e+00 2.688856027321902875e+00 1.819184113502990918e+00 2.696285180540610060e+00 3.562498330107783051e+00 4.459217368567634843e+00 3.614835149580762241e+00 4.394148293775844039e+00 diff --git a/1_data_prepare/data/disp-24/reconstruction/calc.py b/1_data_prepare/data/disp-24/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-24/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-24/reconstruction/hpro.log b/1_data_prepare/data/disp-24/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..f7ec9cd69fe651e76b09497962f9a6bedceca244 --- /dev/null +++ b/1_data_prepare/data/disp-24/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1196 blocks + 10%|████ | 120/1196 [00:14<02:09, 8.32it/s] + 20%|████████ | 240/1196 [00:31<02:09, 7.41it/s] + 30%|████████████ | 360/1196 [00:42<01:36, 8.66it/s] + 40%|████████████████ | 480/1196 [01:01<01:34, 7.60it/s] + 50%|████████████████████ | 600/1196 [01:19<01:22, 7.23it/s] + 60%|████████████████████████ | 720/1196 [01:34<01:02, 7.57it/s] + 70%|████████████████████████████ | 840/1196 [01:51<00:48, 7.35it/s] + 80%|████████████████████████████████ | 960/1196 [02:06<00:31, 7.56it/s] + 90%|████████████████████████████████████ | 1080/1196 [02:25<00:16, 7.09it/s] +100%|████████████████████████████████████████| 1196/1196 [02:41<00:00, 7.43it/s] +Done, elapsed time: 161.0s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:44 + diff --git a/1_data_prepare/data/disp-24/scf/diamond.save/C.upf b/1_data_prepare/data/disp-24/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-24/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.006456328170 0.011610019550 -0.002289726726 + C 0.134855668446 0.131242156230 0.109898167041 + C 1.005375033661 1.001942609154 0.496453670066 + C 0.125082834397 0.127986644177 0.626182253115 + C -0.009503512765 0.511194842006 0.009018913968 + C 0.130222463593 0.629760970431 0.129075483698 + C -0.000623648454 0.514361508272 0.491010486867 + C 0.127921383550 0.615734833018 0.624623910522 + C 0.503003607958 -0.000300855935 -0.000238575070 + C 0.631918943719 0.121895474292 0.131653060226 + C 0.510082902828 -0.000078945814 0.498025483785 + C 0.635623131317 0.120274032201 0.619401259514 + C 0.506405444616 0.492332523534 0.005164839769 + C 0.623809633178 0.626321393294 0.124734758543 + C 0.505259584809 0.508150886707 0.482628969585 + C 0.615337169408 0.616551896079 0.626324795693 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-24/scf/pw.out b/1_data_prepare/data/disp-24/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..a8b9cf107fd9f6cab9f79834cffeecef5d343712 --- /dev/null +++ b/1_data_prepare/data/disp-24/scf/pw.out @@ -0,0 +1,529 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 7:21 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10077 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0131809 -0.0123688 0.0072884 ) + 2 C tau( 2) = ( 0.3410239 0.3461342 0.3763192 ) + 3 C tau( 3) = ( 2.1190523 2.1239065 2.8387758 ) + 4 C tau( 4) = ( 1.0665559 1.0624493 0.3578943 ) + 5 C tau( 5) = ( 0.7356933 -0.0006853 0.7094987 ) + 6 C tau( 6) = ( 1.0731568 0.3667027 1.0747789 ) + 7 C tau( 7) = ( 1.4218107 0.6935117 0.7265350 ) + 8 C tau( 8) = ( 1.7541322 1.0642598 1.0516887 ) + 9 C tau( 9) = ( -0.0007629 0.7110171 0.7109290 ) + 10 C tau( 10) = ( 0.3585718 1.0798539 1.0660546 ) + 11 C tau( 11) = ( 0.7042027 1.4256806 0.7212545 ) + 12 C tau( 12) = ( 1.0460588 1.7748725 1.0690000 ) + 13 C tau( 13) = ( 0.7035675 0.7234696 1.4124288 ) + 14 C tau( 14) = ( 1.0621538 1.0586016 1.7679522 ) + 15 C tau( 15) = ( 1.4011743 1.3970854 1.4331788 ) + 16 C tau( 16) = ( 1.7576931 1.7559752 1.7421542 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.41779510 Ry + estimated scf accuracy < 0.86611104 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.47049545 Ry + estimated scf accuracy < 0.03032986 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.74E-05, avg # of iterations = 3.0 + + total cpu time spent up to now is 2.8 secs + + total energy = -192.48249098 Ry + estimated scf accuracy < 0.00079277 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.24E-06, avg # of iterations = 5.5 + + total cpu time spent up to now is 4.0 secs + + total energy = -192.48331742 Ry + estimated scf accuracy < 0.00017322 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.71E-07, avg # of iterations = 3.0 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.48338592 Ry + estimated scf accuracy < 0.00002832 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.43E-08, avg # of iterations = 2.6 + + total cpu time spent up to now is 5.8 secs + + total energy = -192.48338923 Ry + estimated scf accuracy < 0.00000316 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.94E-09, avg # of iterations = 5.0 + + total cpu time spent up to now is 6.8 secs + + total energy = -192.48339116 Ry + estimated scf accuracy < 0.00000109 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.70E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.5 secs + + total energy = -192.48339105 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.07E-10, avg # of iterations = 4.1 + + total cpu time spent up to now is 8.5 secs + + total energy = -192.48339121 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.92E-10, avg # of iterations = 1.6 + + total cpu time spent up to now is 9.1 secs + + total energy = -192.48339120 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.73E-11, avg # of iterations = 3.6 + + total cpu time spent up to now is 10.0 secs + + total energy = -192.48339121 Ry + estimated scf accuracy < 2.6E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.11E-13, avg # of iterations = 6.1 + + total cpu time spent up to now is 11.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1601 -2.6204 -2.4202 -2.3435 -2.2261 -0.2578 -0.1907 -0.1260 + 0.1072 0.3412 0.5481 0.6211 0.7039 0.7522 0.8821 6.8536 + 6.9322 7.0439 7.0887 7.1147 7.1792 10.1572 10.2218 10.4454 + 10.4975 10.6204 10.7445 10.8513 10.9378 13.1317 13.2679 13.9066 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4034 -5.1326 -2.6325 -2.4174 -2.3097 -1.5928 -1.4894 -1.4389 + 1.2068 1.2855 1.4876 3.0612 3.1387 3.2747 3.9452 5.4697 + 5.6580 5.7825 7.5502 7.7246 7.7577 8.1510 8.3871 8.4408 + 9.3237 9.4856 9.5811 9.7260 10.8085 11.2054 12.1981 12.8101 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1466 -4.2372 -3.5966 -3.4732 -3.3994 -3.2915 0.8483 1.1069 + 1.1944 1.2106 2.6370 2.7477 2.8664 3.0211 5.3941 5.4510 + 5.5886 5.6500 6.1800 7.4466 7.5570 7.7289 7.8485 8.0626 + 8.1803 10.0695 10.3025 10.4454 10.5402 10.7348 11.0939 11.4108 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1794 -5.4532 -5.2746 -3.2548 -3.1288 -0.8093 -0.6258 -0.4500 + 1.4728 1.5881 2.4823 3.9531 4.5067 4.5823 5.4048 5.6539 + 5.9713 6.0431 6.1623 6.3338 7.3177 7.3808 7.8336 8.4257 + 8.5376 8.6409 8.8792 9.3805 9.5768 9.9155 10.2624 11.8737 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3978 -5.1551 -2.5552 -2.4576 -2.3319 -1.6420 -1.4935 -1.3831 + 1.2212 1.2946 1.4795 3.0229 3.1613 3.3650 3.9346 5.5001 + 5.6063 5.6850 7.6379 7.7138 7.8136 8.1103 8.2935 8.4046 + 9.3470 9.4441 9.5457 9.6309 10.9020 11.3047 12.2794 12.7480 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4009 -5.1423 -2.6074 -2.4384 -2.2814 -1.6611 -1.4708 -1.4140 + 1.2049 1.2689 1.5127 3.0164 3.0968 3.3347 3.9553 5.5334 + 5.6648 5.7532 7.5402 7.7356 7.7669 8.1701 8.3282 8.4616 + 9.3169 9.3801 9.5406 9.7980 10.8284 11.3130 12.1749 12.7392 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3969 -5.1608 -2.5402 -2.4489 -2.3018 -1.5838 -1.4671 -1.4189 + 1.1752 1.2629 1.3075 2.9736 2.9917 3.1118 4.0974 5.8301 + 5.8548 5.9330 7.4796 7.5839 7.7194 8.4562 8.5605 8.6654 + 9.1607 9.1902 9.3542 9.9976 10.9105 11.0602 12.2339 12.3282 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1468 -4.2129 -3.6465 -3.4883 -3.3890 -3.2674 0.9437 1.0157 + 1.1500 1.2818 2.6410 2.7545 2.8404 3.0158 5.3798 5.4468 + 5.6017 5.6346 6.1748 7.4617 7.5416 7.6623 7.9307 8.0573 + 8.1587 10.1485 10.3208 10.4886 10.5249 10.8212 10.8482 11.4873 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1456 -4.2315 -3.6479 -3.4640 -3.3858 -3.2686 0.9495 1.0614 + 1.1520 1.1705 2.6305 2.7232 2.9217 3.0157 5.4223 5.4686 + 5.5913 5.6215 6.1948 7.4378 7.5900 7.7292 7.8745 8.0319 + 8.1595 10.0949 10.2434 10.3367 10.5888 10.8225 11.0844 11.3750 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1665 -5.4914 -5.2542 -3.2875 -3.0929 -0.8880 -0.5643 -0.5061 + 1.5792 1.8172 2.3052 3.9279 4.5647 4.9087 5.3228 5.4558 + 5.7970 6.0174 6.1519 6.3130 7.3217 7.4259 7.7143 8.2628 + 8.4966 8.6294 8.8130 9.3760 9.8131 9.8987 10.1298 12.2674 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1496 -5.5049 -5.2741 -3.1998 -3.1474 -0.8697 -0.5676 -0.4858 + 1.5621 1.5721 2.4464 3.9814 4.4784 4.6209 5.5343 5.5713 + 5.8930 6.0004 6.0926 6.4271 7.2756 7.3674 7.7667 8.5097 + 8.5854 8.6797 8.7575 9.3505 9.6966 9.8300 10.2697 11.9356 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1985 -5.4068 -5.2839 -3.3139 -3.1159 -0.8078 -0.6537 -0.4358 + 1.5061 1.8205 2.3265 3.9069 4.6499 4.7750 5.2198 5.5327 + 5.8948 6.0295 6.1976 6.3010 7.2703 7.4815 7.6515 8.3309 + 8.5339 8.6161 8.7706 9.5001 9.6133 9.9927 10.1530 12.2063 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1813 -5.4035 -5.3242 -3.2453 -3.1547 -0.7463 -0.6341 -0.5596 + 1.5681 1.8070 2.3230 3.8912 4.6974 4.8175 5.3059 5.4063 + 5.9746 6.0214 6.1210 6.1899 7.3840 7.5136 7.6437 8.2799 + 8.4634 8.6831 8.6983 9.4935 9.7230 9.9367 10.0714 12.2916 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1670 -5.4413 -5.3126 -3.2089 -3.1512 -0.8268 -0.6141 -0.4596 + 1.4752 1.5656 2.5166 3.9396 4.4682 4.5947 5.5162 5.6483 + 5.9900 6.0232 6.0952 6.3302 7.3326 7.3593 7.8890 8.4584 + 8.5055 8.6722 8.8060 9.3868 9.5117 9.9463 10.2858 11.8460 + + highest occupied level (ev): 13.9066 + +! total energy = -192.48339121 Ry + estimated scf accuracy < 3.3E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.85467425 Ry + hartree contribution = 15.52301988 Ry + xc contribution = -69.42539145 Ry + ewald contribution = -204.43569388 Ry + + convergence has been achieved in 12 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.05612461 0.07213013 0.04166202 + atom 2 type 1 force = 0.09143550 0.02430080 -0.05251967 + atom 3 type 1 force = -0.03011295 0.00874919 0.00150239 + atom 4 type 1 force = -0.02552097 -0.02782132 0.03069429 + atom 5 type 1 force = -0.12055208 0.02544381 0.04105611 + atom 6 type 1 force = -0.02227574 -0.06329553 -0.01537442 + atom 7 type 1 force = -0.01895971 0.05405758 -0.10345138 + atom 8 type 1 force = 0.08798110 -0.02551073 0.06915151 + atom 9 type 1 force = -0.00748808 -0.02253006 0.03534924 + atom 10 type 1 force = -0.01092968 -0.06149885 -0.02478430 + atom 11 type 1 force = 0.01788684 -0.01462263 -0.08485332 + atom 12 type 1 force = 0.03054406 -0.00168114 0.01429111 + atom 13 type 1 force = 0.00492782 -0.06737348 0.00199100 + atom 14 type 1 force = -0.01388035 -0.01578217 0.04265309 + atom 15 type 1 force = 0.03423347 0.06778790 -0.12617015 + atom 16 type 1 force = 0.03883536 0.04764648 0.12880248 + The non-local contrib. to forces + atom 1 type 1 force = -0.03750670 0.06396913 0.02420556 + atom 2 type 1 force = 0.06536261 0.03086937 -0.04698626 + atom 3 type 1 force = 0.00475673 -0.00670211 -0.00633765 + atom 4 type 1 force = -0.01941395 -0.00598548 0.00720500 + atom 5 type 1 force = -0.11400459 0.00285552 0.02468383 + atom 6 type 1 force = -0.02280523 -0.05442753 -0.03644903 + atom 7 type 1 force = -0.02621067 0.05680595 -0.06683894 + atom 8 type 1 force = 0.05794477 -0.03173367 0.06819654 + atom 9 type 1 force = -0.00695631 -0.01154027 0.01558726 + atom 10 type 1 force = -0.01396985 -0.05878215 0.00268822 + atom 11 type 1 force = 0.00224449 -0.03150239 -0.04549656 + atom 12 type 1 force = 0.02620469 -0.01583343 -0.00658685 + atom 13 type 1 force = 0.02086069 -0.06113307 0.01087301 + atom 14 type 1 force = -0.00571192 0.01136004 0.02402203 + atom 15 type 1 force = 0.03924578 0.06518739 -0.08139934 + atom 16 type 1 force = 0.02839122 0.04615976 0.11464497 + The ionic contribution to forces + atom 1 type 1 force = -0.34222919 0.09129918 0.13403911 + atom 2 type 1 force = 0.15275868 0.03589178 0.17357825 + atom 3 type 1 force = -0.21409020 0.22692433 0.18135151 + atom 4 type 1 force = -0.14672344 -0.01457778 0.16300633 + atom 5 type 1 force = -0.16311560 0.14424202 0.38285945 + atom 6 type 1 force = -0.35537711 -0.23844187 0.32489620 + atom 7 type 1 force = 0.11992175 -0.01114182 -0.49648584 + atom 8 type 1 force = 0.37768608 0.39064959 -0.01986514 + atom 9 type 1 force = 0.06955269 -0.08576767 0.31411506 + atom 10 type 1 force = -0.10997335 -0.37081121 -0.31920569 + atom 11 type 1 force = 0.15617577 0.07493409 -0.54991048 + atom 12 type 1 force = 0.38554853 0.12950204 0.01335861 + atom 13 type 1 force = -0.20162624 -0.37547132 0.06348452 + atom 14 type 1 force = -0.18588658 -0.40286428 0.24643088 + atom 15 type 1 force = 0.15630085 0.21187726 -0.50111145 + atom 16 type 1 force = 0.30107733 0.19375565 -0.11054134 + The local contribution to forces + atom 1 type 1 force = 0.32075598 -0.07953325 -0.11569688 + atom 2 type 1 force = -0.12306414 -0.04161639 -0.18080210 + atom 3 type 1 force = 0.17721624 -0.21105297 -0.17276566 + atom 4 type 1 force = 0.13957646 -0.00754404 -0.13741558 + atom 5 type 1 force = 0.15193880 -0.12089181 -0.36399366 + atom 6 type 1 force = 0.35345715 0.22596823 -0.30268846 + atom 7 type 1 force = -0.11289585 0.00982546 0.45382760 + atom 8 type 1 force = -0.34353305 -0.38315944 0.02366422 + atom 9 type 1 force = -0.07029840 0.07526811 -0.29179991 + atom 10 type 1 force = 0.11184403 0.36379874 0.28984206 + atom 11 type 1 force = -0.14022990 -0.05893588 0.50593051 + atom 12 type 1 force = -0.37734956 -0.11601347 0.00786294 + atom 13 type 1 force = 0.18583089 0.36586194 -0.07144719 + atom 14 type 1 force = 0.17636123 0.37346518 -0.22589252 + atom 15 type 1 force = -0.16026450 -0.20613911 0.45006529 + atom 16 type 1 force = -0.28797135 -0.18898685 0.12929492 + The core correction contribution to forces + atom 1 type 1 force = 0.00285792 -0.00360441 -0.00088849 + atom 2 type 1 force = -0.00362113 -0.00084585 0.00168878 + atom 3 type 1 force = 0.00200386 -0.00042215 -0.00074803 + atom 4 type 1 force = 0.00104294 0.00028400 -0.00210025 + atom 5 type 1 force = 0.00463050 -0.00076195 -0.00249457 + atom 6 type 1 force = 0.00245278 0.00360691 -0.00113535 + atom 7 type 1 force = 0.00022597 -0.00143381 0.00604757 + atom 8 type 1 force = -0.00411906 -0.00126950 -0.00284566 + atom 9 type 1 force = 0.00021336 -0.00048870 -0.00255242 + atom 10 type 1 force = 0.00116900 0.00429771 0.00189301 + atom 11 type 1 force = -0.00030538 0.00088290 0.00462649 + atom 12 type 1 force = -0.00386057 0.00066276 -0.00034200 + atom 13 type 1 force = -0.00013751 0.00337091 -0.00092003 + atom 14 type 1 force = 0.00135682 0.00225898 -0.00190838 + atom 15 type 1 force = -0.00105038 -0.00313775 0.00627584 + atom 16 type 1 force = -0.00266502 -0.00328079 -0.00459391 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000263 -0.00000051 0.00000271 + atom 2 type 1 force = -0.00000052 0.00000191 0.00000164 + atom 3 type 1 force = 0.00000041 0.00000212 0.00000221 + atom 4 type 1 force = -0.00000298 0.00000202 -0.00000122 + atom 5 type 1 force = -0.00000120 0.00000005 0.00000104 + atom 6 type 1 force = -0.00000334 -0.00000126 0.00000221 + atom 7 type 1 force = -0.00000092 0.00000183 -0.00000179 + atom 8 type 1 force = 0.00000235 0.00000232 0.00000153 + atom 9 type 1 force = 0.00000058 -0.00000150 -0.00000076 + atom 10 type 1 force = 0.00000049 -0.00000191 -0.00000193 + atom 11 type 1 force = 0.00000186 -0.00000132 -0.00000330 + atom 12 type 1 force = 0.00000097 0.00000099 -0.00000160 + atom 13 type 1 force = -0.00000002 -0.00000192 0.00000068 + atom 14 type 1 force = 0.00000009 -0.00000206 0.00000107 + atom 15 type 1 force = 0.00000172 0.00000014 -0.00000051 + atom 16 type 1 force = 0.00000317 -0.00000126 -0.00000217 + + Total force = 0.371482 Total SCF correction = 0.000012 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.47s WALL ( 1 calls) + electrons : 9.56s CPU 10.86s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.37s CPU 0.44s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 8.65s CPU 9.75s WALL ( 12 calls) + sum_band : 0.83s CPU 1.02s WALL ( 12 calls) + v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) + + Called by c_bands: + init_us_2 : 0.17s CPU 0.18s WALL ( 364 calls) + init_us_2:cp : 0.17s CPU 0.18s WALL ( 364 calls) + cegterg : 8.27s CPU 9.37s WALL ( 168 calls) + + Called by *egterg: + cdiaghg : 0.71s CPU 0.72s WALL ( 736 calls) + h_psi : 6.43s CPU 7.56s WALL ( 750 calls) + g_psi : 0.02s CPU 0.02s WALL ( 568 calls) + + Called by h_psi: + h_psi:calbec : 0.71s CPU 0.78s WALL ( 750 calls) + vloc_psi : 4.82s CPU 5.85s WALL ( 750 calls) + add_vuspsi : 0.86s CPU 0.87s WALL ( 750 calls) + + General routines + calbec : 0.77s CPU 0.84s WALL ( 806 calls) + fft : 0.04s CPU 0.04s WALL ( 140 calls) + ffts : 0.00s CPU 0.00s WALL ( 12 calls) + fftw : 5.13s CPU 6.26s WALL ( 41644 calls) + + Parallel routines + + PWSCF : 10.12s CPU 11.56s WALL + + + This run was terminated on: 13: 7:33 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-24/scf/pw2bgw.in b/1_data_prepare/data/disp-24/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-24/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-24/scf/pw2bgw.out b/1_data_prepare/data/disp-24/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..d9b51c4aff4a826631e1c54cb3e98d833a80d472 --- /dev/null +++ b/1_data_prepare/data/disp-24/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:43:17 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13732 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:43:17 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..dd8cdba8deb564cd073137d5557cb5084bf5c565 --- /dev/null +++ b/1_data_prepare/data/disp-25/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-1.916885241793735151e-02 9.220445120925006011e-01 1.812952963450966681e+00 2.743978275419835189e+00 1.814177111796644537e+00 2.692167271875269385e+00 3.589767855390111784e+00 4.456872203309462321e+00 -5.078870439500564327e-02 8.586423199311402632e-01 1.811049497020251531e+00 2.703473133907903225e+00 1.800001561814677409e+00 2.635229233464630116e+00 3.519210185741349584e+00 4.475324695767053385e+00 +-3.969269377698627504e-02 8.711054890883694890e-01 1.773755057360914655e+00 2.633562824307078110e+00 7.319257214366461928e-02 9.095926296652003806e-01 1.791935741568646101e+00 2.652631060636785776e+00 1.780549810052633575e+00 2.680646822814618080e+00 3.519884979636207056e+00 4.429275375354401412e+00 1.754449665226802901e+00 2.657208968979772212e+00 3.580214239844539570e+00 4.465467421162109041e+00 +4.926045477113112636e-02 9.593230735474085336e-01 -7.498217139505461426e-02 8.423880370509571058e-01 1.825028183387729541e+00 2.700852465030679550e+00 1.786626031972014195e+00 2.666829745988120948e+00 1.753842265659181887e+00 2.717010066847855398e+00 1.753811154777448422e+00 2.668511003789057590e+00 3.570161262894057330e+00 4.468343455161138955e+00 3.566410863747321525e+00 4.499674210017461817e+00 diff --git a/1_data_prepare/data/disp-25/reconstruction/calc.py b/1_data_prepare/data/disp-25/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-25/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-25/reconstruction/hpro.log b/1_data_prepare/data/disp-25/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..f48cd399a4a105377d5b081b116c054ab547a7ae --- /dev/null +++ b/1_data_prepare/data/disp-25/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1203 blocks + 10%|████ | 121/1203 [00:12<01:54, 9.45it/s] + 20%|████████ | 242/1203 [00:30<02:03, 7.77it/s] + 30%|████████████ | 363/1203 [00:44<01:43, 8.11it/s] + 40%|████████████████ | 484/1203 [00:58<01:25, 8.38it/s] + 50%|████████████████████ | 605/1203 [01:17<01:20, 7.41it/s] + 60%|████████████████████████▏ | 726/1203 [01:32<01:01, 7.71it/s] + 70%|████████████████████████████▏ | 847/1203 [01:50<00:48, 7.30it/s] + 80%|████████████████████████████████▏ | 968/1203 [02:05<00:31, 7.49it/s] + 91%|████████████████████████████████████▏ | 1089/1203 [02:23<00:15, 7.23it/s] +100%|████████████████████████████████████████| 1203/1203 [02:38<00:00, 7.58it/s] +Done, elapsed time: 158.7s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:42 + diff --git a/1_data_prepare/data/disp-25/scf/diamond.save/C.upf b/1_data_prepare/data/disp-25/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-25/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.004028120750 0.009781931059 -0.015155873428 + C 0.127331658414 0.141612292851 0.116880702014 + C 0.983994942871 0.994983982993 0.513273085864 + C 0.102603390301 0.133558100473 0.635709709221 + C 0.011780718221 0.499861609942 0.008738646004 + C 0.128718506225 0.628459084681 0.126283632897 + C -0.001570799251 0.502447175230 0.503935739738 + C 0.120912335838 0.626727066376 0.622746498571 + C 0.502548469639 -0.010862944889 -0.003375548082 + C 0.636250991399 0.125456344903 0.115261995574 + C 0.485372391311 0.006304411577 0.501419024975 + C 0.615967654619 0.132143084237 0.625769204981 + C 0.494057943449 0.506828309756 -0.002202135669 + C 0.629425735009 0.623263768222 0.115516505160 + C 0.508468589876 0.491366247812 0.495235991604 + C 0.629354771277 0.632118234863 0.622528442635 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-25/scf/pw.out b/1_data_prepare/data/disp-25/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..3c4b39083cf476f9708b8a97f2f3a4663827fdfe --- /dev/null +++ b/1_data_prepare/data/disp-25/scf/pw.out @@ -0,0 +1,520 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 7:34 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10039 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( -0.0075999 -0.0157370 0.0195304 ) + 2 C tau( 2) = ( 0.3655643 0.3453684 0.3803442 ) + 3 C tau( 3) = ( 2.1329976 2.1174567 2.7986988 ) + 4 C tau( 4) = ( 1.0879090 1.0441324 0.3339828 ) + 5 C tau( 5) = ( 0.7192694 0.0290188 0.7235715 ) + 6 C tau( 6) = ( 1.0673674 0.3606275 1.0708108 ) + 7 C tau( 7) = ( 1.4232404 0.7104513 0.7083462 ) + 8 C tau( 8) = ( 1.7670225 1.0516924 1.0573218 ) + 9 C tau( 9) = ( -0.0201363 0.7059371 0.6953483 ) + 10 C tau( 10) = ( 0.3404271 1.0627999 1.0772168 ) + 11 C tau( 11) = ( 0.7180294 1.3955338 0.6953360 ) + 12 C tau( 12) = ( 1.0718498 1.7560811 1.0579884 ) + 13 C tau( 13) = ( 0.7136492 0.6955892 1.4154669 ) + 14 C tau( 14) = ( 1.0447931 1.0535074 1.7715705 ) + 15 C tau( 15) = ( 1.3952663 1.4194526 1.4139800 ) + 16 C tau( 16) = ( 1.7743383 1.7704302 1.7839922 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.39846917 Ry + estimated scf accuracy < 0.87145971 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.45250548 Ry + estimated scf accuracy < 0.03051413 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.77E-05, avg # of iterations = 3.1 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.46464922 Ry + estimated scf accuracy < 0.00086832 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-06, avg # of iterations = 5.1 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.46547976 Ry + estimated scf accuracy < 0.00019292 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.01E-07, avg # of iterations = 3.0 + + total cpu time spent up to now is 5.1 secs + + total energy = -192.46555500 Ry + estimated scf accuracy < 0.00003214 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.02E-08, avg # of iterations = 2.7 + + total cpu time spent up to now is 5.9 secs + + total energy = -192.46555934 Ry + estimated scf accuracy < 0.00000311 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.86E-09, avg # of iterations = 4.9 + + total cpu time spent up to now is 7.0 secs + + total energy = -192.46556128 Ry + estimated scf accuracy < 0.00000078 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.21E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.7 secs + + total energy = -192.46556120 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.83E-10, avg # of iterations = 4.3 + + total cpu time spent up to now is 8.8 secs + + total energy = -192.46556132 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.79E-10, avg # of iterations = 1.7 + + total cpu time spent up to now is 9.4 secs + + total energy = -192.46556131 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.43E-11, avg # of iterations = 3.6 + + total cpu time spent up to now is 10.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1720 -2.6439 -2.5467 -2.3218 -2.2184 -0.3119 -0.1654 -0.1413 + 0.0685 0.3364 0.5324 0.6004 0.7008 0.7579 1.0086 6.8510 + 6.9267 6.9402 7.0306 7.1682 7.2472 10.0419 10.1698 10.3258 + 10.4998 10.6085 10.6915 10.9468 11.1366 13.0308 13.5567 13.7196 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4162 -5.1590 -2.6319 -2.4603 -2.2627 -1.6811 -1.5639 -1.3278 + 1.1127 1.3211 1.4309 2.9416 3.0156 3.2737 4.0315 5.5458 + 5.7399 5.9767 7.5405 7.6226 7.7639 8.0989 8.4617 8.7705 + 9.1520 9.2726 9.4720 9.9237 10.8273 11.2582 12.1294 12.5700 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1638 -4.2270 -3.6831 -3.5188 -3.3738 -3.2661 0.7982 0.9675 + 1.0720 1.4532 2.6329 2.7645 2.9197 2.9650 5.3458 5.4392 + 5.6013 5.6928 6.1704 7.4651 7.5502 7.6864 7.8068 8.0879 + 8.1493 9.9071 10.2210 10.5599 10.6372 10.8278 11.0528 11.4299 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1870 -5.5903 -5.1579 -3.3433 -3.0869 -0.9436 -0.6738 -0.3601 + 1.5406 1.7518 2.3293 3.9353 4.5407 4.8183 5.1929 5.6685 + 5.7671 5.9028 6.1712 6.4527 7.3146 7.4687 7.6821 8.1456 + 8.5467 8.7289 8.8242 9.3821 9.7330 9.9176 10.2044 12.1602 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4104 -5.1753 -2.6895 -2.4195 -2.3000 -1.6501 -1.4784 -1.3246 + 1.0389 1.2659 1.4903 2.8592 3.0789 3.2849 4.0594 5.5856 + 5.7424 5.9358 7.5198 7.5916 7.7417 8.2027 8.4542 8.7125 + 9.2447 9.2999 9.4788 9.7885 10.8293 11.1888 12.1698 12.6899 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4123 -5.1661 -2.6085 -2.4977 -2.3069 -1.6601 -1.5485 -1.3340 + 1.1291 1.3425 1.4989 2.9392 3.0932 3.3265 3.9829 5.5736 + 5.6064 5.8547 7.5375 7.6228 7.8147 8.1497 8.2785 8.5607 + 9.1772 9.3428 9.6029 9.8115 10.8748 11.3349 12.1876 12.6793 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4111 -5.1728 -2.7289 -2.3816 -2.2996 -1.7165 -1.4655 -1.3689 + 1.1821 1.3037 1.5368 2.9949 3.2579 3.3652 3.9236 5.3722 + 5.5942 5.6130 7.5649 7.7225 7.8326 8.0793 8.2549 8.3376 + 9.3117 9.4812 9.5485 9.7718 11.0687 11.1717 12.4700 12.6112 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1582 -4.2419 -3.7273 -3.6197 -3.3306 -3.1473 0.8695 1.0303 + 1.1508 1.2736 2.5163 2.6663 2.8991 3.1516 5.3698 5.4306 + 5.5726 5.6513 6.2048 7.3110 7.5155 7.7832 7.9408 8.0555 + 8.1696 10.0982 10.3348 10.4192 10.5823 10.7379 11.1041 11.3449 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1573 -4.2369 -3.7466 -3.6325 -3.3306 -3.1192 0.8830 1.0356 + 1.1114 1.2830 2.5144 2.6529 2.9655 3.1309 5.3516 5.4570 + 5.5450 5.6510 6.1921 7.2975 7.4816 7.8066 7.9114 8.0838 + 8.2206 10.0646 10.2015 10.4679 10.6747 10.7427 11.1108 11.3469 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1739 -5.5793 -5.1990 -3.3403 -3.0593 -0.9115 -0.6328 -0.4359 + 1.4095 1.7429 2.4445 3.9528 4.4050 4.7188 5.3483 5.5850 + 5.9033 6.0905 6.1545 6.3579 7.2284 7.4852 7.8181 8.2946 + 8.5011 8.6932 8.8471 9.1637 9.6629 10.0565 10.2890 12.0061 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1695 -5.4537 -5.3608 -3.2950 -3.0841 -0.8499 -0.6505 -0.4699 + 1.5767 1.6944 2.3564 3.8672 4.5024 4.8682 5.3364 5.4173 + 5.9486 6.0367 6.1395 6.2918 7.2954 7.4285 7.6923 8.3402 + 8.4348 8.7323 8.7936 9.4653 9.7344 9.8625 10.1831 12.1898 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.2023 -5.4578 -5.2899 -3.2703 -3.1662 -0.7889 -0.6384 -0.4903 + 1.4267 1.7000 2.4311 3.9162 4.4785 4.6577 5.4677 5.5119 + 5.8942 6.0588 6.2097 6.2880 7.2201 7.4580 7.8426 8.2793 + 8.4785 8.7206 8.9560 9.4332 9.5046 10.0155 10.2006 11.9525 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1955 -5.4187 -5.3474 -3.2986 -3.1140 -0.8377 -0.5453 -0.5055 + 1.4199 1.5809 2.4831 3.8935 4.3932 4.6611 5.4465 5.6180 + 5.8820 6.1377 6.2617 6.3021 7.2314 7.3760 7.8901 8.3183 + 8.4503 8.8209 8.8778 9.3958 9.5018 10.0801 10.1931 11.8534 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1796 -5.4087 -5.3854 -3.3066 -3.0996 -0.8906 -0.6282 -0.4511 + 1.6812 1.7065 2.2756 3.8954 4.5926 4.9355 5.2996 5.3882 + 5.8084 5.9668 6.1226 6.3461 7.2834 7.4501 7.6406 8.2485 + 8.4091 8.6929 8.8539 9.6753 9.7278 9.8756 10.0453 12.2785 + + highest occupied level (ev): 13.7196 + +! total energy = -192.46556132 Ry + estimated scf accuracy < 7.5E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.68185133 Ry + hartree contribution = 15.60068635 Ry + xc contribution = -69.43577905 Ry + ewald contribution = -204.31231996 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.10499594 0.08478953 -0.06111534 + atom 2 type 1 force = -0.04713543 0.06618748 -0.10866653 + atom 3 type 1 force = -0.02852850 -0.03051505 0.10441979 + atom 4 type 1 force = -0.13392154 -0.00345536 0.07261527 + atom 5 type 1 force = -0.04341515 -0.12814245 -0.02221356 + atom 6 type 1 force = 0.01664561 -0.01689087 0.00894089 + atom 7 type 1 force = 0.01214141 -0.03130281 0.00230246 + atom 8 type 1 force = 0.01669991 0.07847540 0.03255457 + atom 9 type 1 force = 0.09539841 -0.00278234 0.06809775 + atom 10 type 1 force = 0.05154885 -0.04235753 -0.08228294 + atom 11 type 1 force = -0.03672453 0.02024280 0.05065741 + atom 12 type 1 force = -0.06629263 0.01182033 -0.05201099 + atom 13 type 1 force = -0.06912474 0.05602727 0.02670985 + atom 14 type 1 force = 0.03960442 0.05867700 -0.01463280 + atom 15 type 1 force = 0.09260313 -0.05646359 0.03809712 + atom 16 type 1 force = -0.00449515 -0.06430981 -0.06347296 + The non-local contrib. to forces + atom 1 type 1 force = 0.06598834 0.04584159 -0.06541774 + atom 2 type 1 force = -0.04603856 0.03213635 -0.08467861 + atom 3 type 1 force = -0.00941506 -0.00371532 0.09800147 + atom 4 type 1 force = -0.08863296 0.02485873 0.07324365 + atom 5 type 1 force = -0.04200047 -0.10321262 -0.03563907 + atom 6 type 1 force = -0.01188711 -0.02136760 -0.00362606 + atom 7 type 1 force = 0.00135704 -0.02949426 0.00078419 + atom 8 type 1 force = 0.02244626 0.03541864 0.01824970 + atom 9 type 1 force = 0.06995345 -0.01315469 0.06076977 + atom 10 type 1 force = 0.05164443 -0.03737473 -0.05720222 + atom 11 type 1 force = -0.03526973 0.04024569 0.04066597 + atom 12 type 1 force = -0.05386408 0.02059160 -0.02060846 + atom 13 type 1 force = -0.03354714 0.04608905 0.03174145 + atom 14 type 1 force = 0.05452638 0.03727957 -0.00119688 + atom 15 type 1 force = 0.06613246 -0.04108600 0.00357723 + atom 16 type 1 force = -0.01184783 -0.03765824 -0.05896789 + The ionic contribution to forces + atom 1 type 1 force = 0.37989107 0.80724533 -0.25253506 + atom 2 type 1 force = 0.03104906 0.49893297 -0.52952611 + atom 3 type 1 force = -0.53176091 -0.12350744 0.41900966 + atom 4 type 1 force = -0.75382267 -0.37022573 0.30586643 + atom 5 type 1 force = 0.13282847 -0.26808591 0.10804794 + atom 6 type 1 force = 0.48728390 0.06306643 0.06594187 + atom 7 type 1 force = -0.19866581 -0.20695251 0.21372478 + atom 8 type 1 force = -0.03357623 0.34866761 0.38532061 + atom 9 type 1 force = 0.46610379 0.29406006 -0.14663027 + atom 10 type 1 force = 0.24260631 0.03264554 -0.47463898 + atom 11 type 1 force = -0.24672920 -0.48260464 0.00749722 + atom 12 type 1 force = -0.17018698 -0.20671924 -0.16315089 + atom 13 type 1 force = -0.21939627 0.07330804 -0.23557700 + atom 14 type 1 force = 0.02857209 0.34937750 -0.03310620 + atom 15 type 1 force = 0.45893895 -0.30236555 0.40788512 + atom 16 type 1 force = -0.07313555 -0.50684245 -0.07812910 + The local contribution to forces + atom 1 type 1 force = -0.33661331 -0.76083627 0.25309403 + atom 2 type 1 force = -0.03455939 -0.46154668 0.49865186 + atom 3 type 1 force = 0.51055599 0.09579169 -0.40640669 + atom 4 type 1 force = 0.70132027 0.33973752 -0.30165264 + atom 5 type 1 force = -0.13467792 0.23602254 -0.09474431 + atom 6 type 1 force = -0.45547691 -0.05920185 -0.05282775 + atom 7 type 1 force = 0.20770329 0.20310352 -0.21150487 + atom 8 type 1 force = 0.02867905 -0.30122690 -0.36959632 + atom 9 type 1 force = -0.43617875 -0.28319141 0.15645942 + atom 10 type 1 force = -0.23978185 -0.03977429 0.44556836 + atom 11 type 1 force = 0.24414109 0.46183623 0.00407866 + atom 12 type 1 force = 0.15479543 0.19822745 0.12902258 + atom 13 type 1 force = 0.18091326 -0.06138205 0.23080052 + atom 14 type 1 force = -0.04275766 -0.32422369 0.01985832 + atom 15 type 1 force = -0.42710524 0.28383879 -0.37090212 + atom 16 type 1 force = 0.07946858 0.47723112 0.07044438 + The core correction contribution to forces + atom 1 type 1 force = -0.00427092 -0.00745580 0.00373980 + atom 2 type 1 force = 0.00241643 -0.00333118 0.00688688 + atom 3 type 1 force = 0.00208743 0.00091599 -0.00618274 + atom 4 type 1 force = 0.00720739 0.00217326 -0.00483938 + atom 5 type 1 force = 0.00043797 0.00713809 0.00012376 + atom 6 type 1 force = -0.00327554 0.00061421 -0.00054839 + atom 7 type 1 force = 0.00174421 0.00203651 -0.00069601 + atom 8 type 1 force = -0.00084921 -0.00438494 -0.00141514 + atom 9 type 1 force = -0.00447757 -0.00049345 -0.00250456 + atom 10 type 1 force = -0.00291615 0.00214726 0.00398496 + atom 11 type 1 force = 0.00112942 0.00076386 -0.00158409 + atom 12 type 1 force = 0.00295963 -0.00028133 0.00272717 + atom 13 type 1 force = 0.00291019 -0.00198942 -0.00025816 + atom 14 type 1 force = -0.00073384 -0.00375579 -0.00018930 + atom 15 type 1 force = -0.00536242 0.00314560 -0.00246035 + atom 16 type 1 force = 0.00102115 0.00295548 0.00318161 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000077 -0.00000516 0.00000394 + atom 2 type 1 force = -0.00000295 -0.00000383 -0.00000024 + atom 3 type 1 force = 0.00000407 0.00000019 -0.00000160 + atom 4 type 1 force = 0.00000644 0.00000101 -0.00000249 + atom 5 type 1 force = -0.00000319 -0.00000439 -0.00000156 + atom 6 type 1 force = 0.00000129 -0.00000191 0.00000153 + atom 7 type 1 force = 0.00000270 0.00000408 -0.00000532 + atom 8 type 1 force = 0.00000005 0.00000114 -0.00000397 + atom 9 type 1 force = -0.00000249 -0.00000269 0.00000370 + atom 10 type 1 force = -0.00000388 -0.00000117 0.00000525 + atom 11 type 1 force = 0.00000390 0.00000182 -0.00000004 + atom 12 type 1 force = 0.00000337 0.00000201 -0.00000107 + atom 13 type 1 force = -0.00000476 0.00000180 0.00000336 + atom 14 type 1 force = -0.00000253 -0.00000045 0.00000156 + atom 15 type 1 force = -0.00000060 0.00000372 -0.00000245 + atom 16 type 1 force = -0.00000148 0.00000445 -0.00000165 + + Total force = 0.419627 Total SCF correction = 0.000021 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.38s CPU 0.47s WALL ( 1 calls) + electrons : 8.48s CPU 9.74s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.36s CPU 0.44s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 7.62s CPU 8.69s WALL ( 11 calls) + sum_band : 0.79s CPU 0.95s WALL ( 11 calls) + v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) + mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.15s CPU 0.16s WALL ( 336 calls) + init_us_2:cp : 0.14s CPU 0.16s WALL ( 336 calls) + cegterg : 7.26s CPU 8.33s WALL ( 154 calls) + + Called by *egterg: + cdiaghg : 0.62s CPU 0.63s WALL ( 635 calls) + h_psi : 5.71s CPU 6.82s WALL ( 649 calls) + g_psi : 0.02s CPU 0.02s WALL ( 481 calls) + + Called by h_psi: + h_psi:calbec : 0.62s CPU 0.68s WALL ( 649 calls) + vloc_psi : 4.31s CPU 5.36s WALL ( 649 calls) + add_vuspsi : 0.73s CPU 0.74s WALL ( 649 calls) + + General routines + calbec : 0.68s CPU 0.73s WALL ( 705 calls) + fft : 0.03s CPU 0.04s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 4.65s CPU 5.77s WALL ( 36806 calls) + + Parallel routines + + PWSCF : 9.03s CPU 10.43s WALL + + + This run was terminated on: 13: 7:45 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-25/scf/pw2bgw.in b/1_data_prepare/data/disp-25/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-25/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-25/scf/pw2bgw.out b/1_data_prepare/data/disp-25/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..1fec21916fdbc4feb7b214b5f66ee45bd62519b7 --- /dev/null +++ b/1_data_prepare/data/disp-25/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:43:26 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13684 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:43:27 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-32/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-32/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-32/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-32/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-32/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-32/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-32/reconstruction/calc.py b/1_data_prepare/data/disp-32/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-32/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-32/reconstruction/hpro.log b/1_data_prepare/data/disp-32/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..79ed85910f6bf1a52dbb1c3ff18139e403441c65 --- /dev/null +++ b/1_data_prepare/data/disp-32/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1208 blocks + 10%|████ | 121/1208 [00:13<02:05, 8.66it/s] + 20%|████████ | 242/1208 [00:30<02:03, 7.85it/s] + 30%|████████████ | 363/1208 [00:45<01:45, 8.00it/s] + 40%|████████████████ | 484/1208 [01:01<01:34, 7.67it/s] + 50%|████████████████████ | 605/1208 [01:16<01:16, 7.91it/s] + 60%|████████████████████████ | 726/1208 [01:30<00:59, 8.07it/s] + 70%|████████████████████████████ | 847/1208 [01:47<00:46, 7.82it/s] + 80%|████████████████████████████████ | 968/1208 [02:02<00:30, 7.81it/s] + 90%|████████████████████████████████████ | 1089/1208 [02:18<00:15, 7.74it/s] +100%|████████████████████████████████████████| 1208/1208 [02:37<00:00, 7.69it/s] +Done, elapsed time: 157.1s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:40 + diff --git a/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..3e3640fa7fe8993d7f532e3e09c8adaca1554326 --- /dev/null +++ b/1_data_prepare/data/disp-37/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +1.836436565626695799e-02 8.742841596341183186e-01 1.823497093928909241e+00 2.621859852238213051e+00 1.778277537933988350e+00 2.733343913378714962e+00 3.615759879173986224e+00 4.508802301735808093e+00 -3.270378413534458240e-02 9.604329266452261704e-01 1.864113911704561311e+00 2.712356372813704564e+00 1.771196874458415449e+00 2.666455707668141883e+00 3.569180120029459058e+00 4.468480369897425142e+00 +9.190918377954784835e-02 8.907790191359092891e-01 1.702684468486251212e+00 2.722765377851735558e+00 -8.441086152625960903e-03 8.453823427502080712e-01 1.808554707341090584e+00 2.540088383720987775e+00 1.691968354072555192e+00 2.668377572560000299e+00 3.632745720352312802e+00 4.462521679083459425e+00 1.741337669117857034e+00 2.681410238621100284e+00 3.651752549681991145e+00 4.421626467880139799e+00 +-1.117329911125184393e-02 8.765910102971128381e-01 -5.268412092356883347e-02 9.772806680014549663e-01 1.787002607010412136e+00 2.687168447416541373e+00 1.792979079683200583e+00 2.709143764239095642e+00 1.809060128815038304e+00 2.722893725617117511e+00 1.865498225273683586e+00 2.595151707739815627e+00 3.675547133522212739e+00 4.486324265926917576e+00 3.535867529647942487e+00 4.392748871621778406e+00 diff --git a/1_data_prepare/data/disp-37/reconstruction/calc.py b/1_data_prepare/data/disp-37/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-37/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-37/reconstruction/hpro.log b/1_data_prepare/data/disp-37/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..a291fbb1ab0ab49616ac96b3d189ab37bc393e9c --- /dev/null +++ b/1_data_prepare/data/disp-37/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1207 blocks + 10%|████ | 121/1207 [00:14<02:08, 8.46it/s] + 20%|████████ | 242/1207 [00:30<02:01, 7.93it/s] + 30%|████████████ | 363/1207 [00:43<01:39, 8.49it/s] + 40%|████████████████ | 484/1207 [00:58<01:27, 8.26it/s] + 50%|████████████████████ | 605/1207 [01:13<01:13, 8.15it/s] + 60%|████████████████████████ | 726/1207 [01:30<01:01, 7.88it/s] + 70%|████████████████████████████ | 847/1207 [01:47<00:47, 7.53it/s] + 80%|████████████████████████████████ | 968/1207 [02:05<00:32, 7.29it/s] + 90%|████████████████████████████████████ | 1089/1207 [02:23<00:16, 7.04it/s] +100%|████████████████████████████████████████| 1207/1207 [02:38<00:00, 7.61it/s] +Done, elapsed time: 158.7s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:42 + diff --git a/1_data_prepare/data/disp-37/scf/diamond.save/C.upf b/1_data_prepare/data/disp-37/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-37/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.008742853806 -0.011875261745 0.017023668156 + C 0.125187254047 0.120562959258 0.124540533928 + C 0.975680299064 1.009549832431 0.501663258429 + C 0.151133472709 0.122844847624 0.612187351400 + C 0.000039806970 0.500942140929 -0.002406245478 + C 0.112027877390 0.641313431592 0.124973059894 + C -0.001994125618 0.504651563474 0.509018153793 + C 0.103788876745 0.655713160254 0.608318884777 + C 0.495336735252 0.011828986636 -0.020997415051 + C 0.621087520938 0.142269285163 0.126985810789 + C 0.509409873318 0.013578135224 0.509021784288 + C 0.609099665937 0.118444968042 0.641957716161 + C 0.511029987457 0.519400944945 -0.022850096727 + C 0.630961424133 0.626768956804 0.120765584653 + C 0.507210535691 0.484061550632 0.516549641495 + C 0.609180680178 0.622316060623 0.630411826330 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-37/scf/pw.out b/1_data_prepare/data/disp-37/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..91c9f8e1658c63d1a20fc1c4c64c2e68ed72ad86 --- /dev/null +++ b/1_data_prepare/data/disp-37/scf/pw.out @@ -0,0 +1,538 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:10:16 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 9564 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0072809 0.0364394 -0.0044299 ) + 2 C tau( 2) = ( 0.3466287 0.3531684 0.3475433 ) + 3 C tau( 3) = ( 2.1371780 2.0892793 2.8075394 ) + 4 C tau( 4) = ( 1.0394925 1.0794987 0.3874639 ) + 5 C tau( 5) = ( 0.7050362 -0.0033466 0.7084955 ) + 6 C tau( 6) = ( 1.0836927 0.3351699 1.0653855 ) + 7 C tau( 7) = ( 1.4335455 0.7170403 0.7108650 ) + 8 C tau( 8) = ( 1.7876113 1.0070725 1.0740981 ) + 9 C tau( 9) = ( -0.0129661 0.6708171 0.7172406 ) + 10 C tau( 10) = ( 0.3807842 1.0579354 1.0795495 ) + 11 C tau( 11) = ( 0.7390679 1.4402799 0.7396167 ) + 12 C tau( 12) = ( 1.0753718 1.7692623 1.0289035 ) + 13 C tau( 13) = ( 0.7022289 0.6903906 1.4572494 ) + 14 C tau( 14) = ( 1.0571735 1.0631025 1.7786994 ) + 15 C tau( 15) = ( 1.4150779 1.4478155 1.4018704 ) + 16 C tau( 16) = ( 1.7716248 1.7530485 1.7415994 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.4 secs + + total energy = -192.21084830 Ry + estimated scf accuracy < 0.91711460 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.43E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.27923712 Ry + estimated scf accuracy < 0.03586612 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.60E-05, avg # of iterations = 3.0 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.29266142 Ry + estimated scf accuracy < 0.00228351 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.57E-06, avg # of iterations = 4.3 + + total cpu time spent up to now is 4.0 secs + + total energy = -192.29389309 Ry + estimated scf accuracy < 0.00050205 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.84E-07, avg # of iterations = 3.1 + + total cpu time spent up to now is 4.9 secs + + total energy = -192.29408484 Ry + estimated scf accuracy < 0.00009287 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.45E-07, avg # of iterations = 2.6 + + total cpu time spent up to now is 5.7 secs + + total energy = -192.29409509 Ry + estimated scf accuracy < 0.00001010 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.58E-08, avg # of iterations = 5.1 + + total cpu time spent up to now is 6.9 secs + + total energy = -192.29410112 Ry + estimated scf accuracy < 0.00000339 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.30E-09, avg # of iterations = 2.1 + + total cpu time spent up to now is 7.6 secs + + total energy = -192.29410123 Ry + estimated scf accuracy < 0.00000053 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.24E-10, avg # of iterations = 5.0 + + total cpu time spent up to now is 8.7 secs + + total energy = -192.29410152 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.51E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 9.4 secs + + total energy = -192.29410150 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.28E-11, avg # of iterations = 3.4 + + total cpu time spent up to now is 10.3 secs + + total energy = -192.29410152 Ry + estimated scf accuracy < 2.5E-09 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.95E-12, avg # of iterations = 4.0 + + total cpu time spent up to now is 11.2 secs + + total energy = -192.29410152 Ry + estimated scf accuracy < 1.7E-09 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.69E-12, avg # of iterations = 3.1 + + total cpu time spent up to now is 12.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.3146 -3.2654 -2.7387 -2.2978 -2.2293 -0.6192 -0.4595 -0.2606 + 0.0760 0.2550 0.3012 0.6738 0.9489 1.2209 1.3087 6.5073 + 6.6007 6.8294 7.0647 7.1379 7.3949 9.4588 10.0424 10.3055 + 10.4655 10.6719 10.7646 11.0287 11.6116 13.1562 13.5614 14.0833 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.5889 -5.3240 -3.0894 -2.6707 -2.1284 -1.8969 -1.6045 -0.9517 + 0.8812 1.1851 1.5410 2.7277 2.9665 3.4777 4.0287 5.3115 + 5.4851 6.1071 7.2138 7.4917 7.7521 8.0601 8.2500 8.7428 + 9.0445 9.4643 9.5970 10.1461 10.9485 11.4492 12.2738 12.8204 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.3374 -4.7097 -4.0301 -3.5304 -3.2795 -2.9450 0.7413 0.8164 + 0.9516 1.3524 2.2372 2.6355 3.0531 3.3340 5.0742 5.2632 + 5.4112 5.5131 6.2410 6.9973 7.3780 7.6863 8.1470 8.2238 + 8.3617 9.9752 10.1872 10.4069 10.6644 11.0499 11.2784 11.8019 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.5272 -5.5270 -5.4252 -3.4362 -3.0387 -1.0299 -0.7263 -0.3230 + 1.3421 1.5898 2.3602 3.6544 4.3219 4.7926 5.0933 5.4080 + 5.7056 6.0169 6.2776 6.3472 7.0540 7.3819 7.7870 8.2251 + 8.3846 8.7737 9.0425 9.5899 9.8184 10.1520 10.4297 12.2711 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.6064 -5.2599 -3.1658 -2.5083 -2.3328 -1.8795 -1.4924 -1.1842 + 0.9879 1.2534 1.7101 2.6543 3.1874 3.6162 3.9253 5.0955 + 5.4272 5.8153 7.3261 7.4884 7.6649 7.8433 8.2945 8.7124 + 9.1366 9.4732 9.5820 10.0438 11.0707 11.5224 12.4579 12.9160 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.5814 -5.3596 -3.0827 -2.5733 -2.2623 -1.6853 -1.5196 -1.1658 + 0.9518 1.0906 1.3578 2.7691 3.0692 3.2680 4.1009 5.5035 + 5.7053 6.0109 7.1449 7.2673 7.9604 8.2698 8.4686 8.6736 + 8.8598 9.5002 9.7607 10.1523 10.8202 10.9844 12.3230 12.8205 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.5830 -5.3482 -3.0522 -2.6255 -2.3519 -1.7647 -1.4178 -1.1394 + 0.9148 1.1045 1.5588 2.8088 3.0938 3.5737 3.9858 5.3036 + 5.4951 5.8746 7.2361 7.5601 7.6938 7.8342 8.2497 8.6979 + 9.3386 9.3694 9.6482 9.8839 10.9570 11.4468 12.3196 13.0222 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.3708 -4.5336 -3.7832 -3.6794 -3.2837 -3.2366 0.3524 0.8958 + 0.9870 1.5959 2.4233 2.6520 2.8589 3.2760 5.1892 5.3431 + 5.5449 5.7455 6.2886 7.1898 7.4509 7.5711 7.8847 7.9905 + 8.2310 9.6284 10.0775 10.4805 10.9866 11.1621 11.3025 11.5997 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.3379 -4.7043 -4.0307 -3.5779 -3.3110 -2.8354 0.5617 0.7805 + 1.1064 1.3910 2.2315 2.5179 2.9660 3.4714 5.1349 5.2138 + 5.4478 5.6353 6.2814 7.0501 7.2938 7.7111 7.9658 8.2527 + 8.4026 9.8727 10.2058 10.5058 10.6871 10.9709 11.3812 11.6250 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.5693 -5.5106 -5.3461 -3.4432 -3.1321 -0.9345 -0.7103 -0.3932 + 1.4167 1.5724 2.2742 3.6034 4.4609 4.7516 5.0218 5.5120 + 5.6650 5.9258 6.1690 6.4373 7.2074 7.2698 7.8334 8.2937 + 8.5753 8.7177 9.0548 9.5846 9.8069 9.8973 10.5121 12.2512 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.6021 -5.6828 -5.0135 -3.6010 -3.0530 -1.2022 -0.7222 -0.3794 + 1.5555 1.7893 2.2625 3.7651 4.2410 4.8411 5.1297 5.3993 + 5.4866 6.0076 6.2756 6.5580 7.2964 7.3611 7.5456 8.0833 + 8.2779 8.6972 8.9638 9.4961 9.7539 10.2927 10.4221 12.5295 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.5464 -5.7739 -5.0394 -3.5074 -3.0444 -1.0824 -0.8898 -0.2440 + 1.2899 1.5756 2.5171 3.6705 4.1982 4.6012 5.0839 5.5455 + 5.7298 6.1490 6.3648 6.5757 7.2036 7.3042 7.8752 8.0715 + 8.3933 8.7211 9.0461 9.3753 9.9046 10.2090 10.4771 11.9116 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.5902 -5.5147 -5.2721 -3.6484 -2.9566 -0.9872 -0.6698 -0.4949 + 1.5145 1.7254 2.2726 3.5564 4.2082 4.8641 5.1728 5.3390 + 5.7231 5.8901 6.1789 6.4612 7.1747 7.4173 7.7423 8.1886 + 8.3037 8.8215 9.1579 9.4291 9.8223 10.1508 10.5177 12.3059 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.5041 -5.6131 -5.3882 -3.3330 -3.0913 -1.0478 -0.5768 -0.4707 + 1.3430 1.4615 2.3833 3.6991 4.4046 4.5929 5.1443 5.4837 + 5.7835 6.0241 6.1824 6.4416 7.1254 7.2593 7.9127 8.2806 + 8.5898 8.8050 8.9910 9.5358 9.7030 9.9803 10.4505 12.1296 + + highest occupied level (ev): 14.0833 + +! total energy = -192.29410152 Ry + estimated scf accuracy < 2.0E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 64.49502450 Ry + hartree contribution = 16.15038099 Ry + xc contribution = -69.49564315 Ry + ewald contribution = -203.44386387 Ry + + convergence has been achieved in 13 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00219437 -0.20968388 0.05111068 + atom 2 type 1 force = 0.06158620 -0.02489019 0.03572381 + atom 3 type 1 force = -0.03027311 0.12060355 0.15500325 + atom 4 type 1 force = 0.14970476 -0.06596027 -0.11653812 + atom 5 type 1 force = 0.03601683 -0.03997695 0.03167411 + atom 6 type 1 force = -0.09700791 0.10745229 -0.04383563 + atom 7 type 1 force = -0.09044810 -0.07323955 -0.01897407 + atom 8 type 1 force = -0.04342852 0.21346021 -0.07184088 + atom 9 type 1 force = 0.17233387 0.26324451 -0.11700000 + atom 10 type 1 force = -0.07851782 0.00157062 0.01571547 + atom 11 type 1 force = -0.19918534 -0.20272545 -0.16179612 + atom 12 type 1 force = 0.00414396 -0.00973165 0.21882944 + atom 13 type 1 force = 0.08997436 0.08860452 -0.18396508 + atom 14 type 1 force = 0.01312005 -0.00568277 -0.00420476 + atom 15 type 1 force = 0.02615751 -0.23187959 0.03858120 + atom 16 type 1 force = -0.01637113 0.06883458 0.17151668 + The non-local contrib. to forces + atom 1 type 1 force = 0.00614430 -0.13777969 0.04679767 + atom 2 type 1 force = 0.04923553 -0.01461840 0.02605258 + atom 3 type 1 force = -0.04909394 0.10621778 0.09081441 + atom 4 type 1 force = 0.11360069 -0.06861669 -0.08547222 + atom 5 type 1 force = 0.05008533 -0.02350411 0.00767118 + atom 6 type 1 force = -0.06679463 0.06108895 -0.00373455 + atom 7 type 1 force = -0.06068470 -0.06560669 0.01372560 + atom 8 type 1 force = -0.03454727 0.17536847 -0.07025540 + atom 9 type 1 force = 0.09800098 0.15250594 -0.06038047 + atom 10 type 1 force = -0.05993330 0.02328571 -0.02495938 + atom 11 type 1 force = -0.11136564 -0.14094460 -0.13137008 + atom 12 type 1 force = -0.01754263 -0.01797612 0.17467774 + atom 13 type 1 force = 0.04394510 0.07432567 -0.14786972 + atom 14 type 1 force = 0.01036255 -0.03560401 -0.01880859 + atom 15 type 1 force = 0.02595349 -0.15292276 0.04859073 + atom 16 type 1 force = 0.00631677 0.06299239 0.12654924 + The ionic contribution to forces + atom 1 type 1 force = -0.12853320 -1.26870992 -0.02602154 + atom 2 type 1 force = 0.70430930 0.42125961 0.49466752 + atom 3 type 1 force = 0.66199063 0.39076610 1.19806154 + atom 4 type 1 force = -0.09893804 -0.74052644 -0.71281046 + atom 5 type 1 force = -0.15380355 0.40356514 0.31386149 + atom 6 type 1 force = -0.72635630 0.43742483 -0.70396696 + atom 7 type 1 force = -0.65670462 -0.11858700 -0.61396036 + atom 8 type 1 force = -0.23828655 0.95204518 0.51313080 + atom 9 type 1 force = 1.20003014 1.48614933 -0.23430803 + atom 10 type 1 force = -0.33690764 -0.34502613 -0.48361872 + atom 11 type 1 force = -1.33044971 -0.81509102 -0.35037106 + atom 12 type 1 force = 0.27229950 0.08707579 0.92958318 + atom 13 type 1 force = 0.41412520 0.26040663 -0.80478679 + atom 14 type 1 force = 0.85968071 0.49816320 -0.23961034 + atom 15 type 1 force = 0.04498535 -0.93889794 0.18086362 + atom 16 type 1 force = -0.48744120 -0.71001737 0.53928613 + The local contribution to forces + atom 1 type 1 force = 0.12499597 1.18432603 0.03382508 + atom 2 type 1 force = -0.68663947 -0.42977616 -0.48170868 + atom 3 type 1 force = -0.64013646 -0.37321086 -1.12530002 + atom 4 type 1 force = 0.13961455 0.73767193 0.67375197 + atom 5 type 1 force = 0.13891001 -0.41941350 -0.28769365 + atom 6 type 1 force = 0.68888025 -0.38470807 0.66028907 + atom 7 type 1 force = 0.62258024 0.10689705 0.57790289 + atom 8 type 1 force = 0.22689374 -0.90131652 -0.51504764 + atom 9 type 1 force = -1.11661315 -1.36257793 0.17338460 + atom 10 type 1 force = 0.31435601 0.32312062 0.52092436 + atom 11 type 1 force = 1.23036911 0.74734068 0.31351307 + atom 12 type 1 force = -0.25103705 -0.07914251 -0.87319394 + atom 13 type 1 force = -0.36248709 -0.24224522 0.75958183 + atom 14 type 1 force = -0.85184771 -0.46842994 0.25188561 + atom 15 type 1 force = -0.04526130 0.84900929 -0.19086661 + atom 16 type 1 force = 0.46389750 0.71428487 -0.48328642 + The core correction contribution to forces + atom 1 type 1 force = -0.00041269 0.01248174 -0.00349075 + atom 2 type 1 force = -0.00532166 -0.00175519 -0.00328963 + atom 3 type 1 force = -0.00303485 -0.00316975 -0.00857572 + atom 4 type 1 force = -0.00457147 0.00551263 0.00799208 + atom 5 type 1 force = 0.00082522 -0.00062686 -0.00216485 + atom 6 type 1 force = 0.00726524 -0.00635362 0.00357901 + atom 7 type 1 force = 0.00436381 0.00405670 0.00335962 + atom 8 type 1 force = 0.00251191 -0.01263919 0.00033065 + atom 9 type 1 force = -0.00908671 -0.01283310 0.00430254 + atom 10 type 1 force = 0.00396632 0.00019183 0.00336985 + atom 11 type 1 force = 0.01226094 0.00597294 0.00643235 + atom 12 type 1 force = 0.00042258 0.00031251 -0.01223986 + atom 13 type 1 force = -0.00560706 -0.00388285 0.00911208 + atom 14 type 1 force = -0.00507567 0.00018546 0.00232927 + atom 15 type 1 force = 0.00047993 0.01093086 -0.00000678 + atom 16 type 1 force = 0.00085772 0.00157594 -0.01103037 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000006 -0.00000199 0.00000021 + atom 2 type 1 force = 0.00000256 0.00000001 0.00000200 + atom 3 type 1 force = 0.00000158 0.00000033 0.00000302 + atom 4 type 1 force = -0.00000091 -0.00000165 0.00000051 + atom 5 type 1 force = -0.00000013 0.00000242 -0.00000007 + atom 6 type 1 force = -0.00000240 0.00000026 -0.00000221 + atom 7 type 1 force = -0.00000277 0.00000043 -0.00000184 + atom 8 type 1 force = -0.00000027 0.00000232 0.00000070 + atom 9 type 1 force = 0.00000268 0.00000033 0.00000136 + atom 10 type 1 force = 0.00000087 -0.00000137 -0.00000065 + atom 11 type 1 force = 0.00000003 -0.00000339 -0.00000041 + atom 12 type 1 force = 0.00000163 -0.00000128 0.00000230 + atom 13 type 1 force = -0.00000172 0.00000034 -0.00000249 + atom 14 type 1 force = 0.00000025 0.00000257 -0.00000072 + atom 15 type 1 force = 0.00000011 0.00000102 0.00000022 + atom 16 type 1 force = -0.00000185 -0.00000120 -0.00000191 + + Total force = 0.799890 Total SCF correction = 0.000011 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.40s CPU 0.48s WALL ( 1 calls) + electrons : 10.15s CPU 11.55s WALL ( 1 calls) + forces : 0.11s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.38s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 9.07s CPU 10.29s WALL ( 13 calls) + sum_band : 0.99s CPU 1.16s WALL ( 13 calls) + v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) + + Called by c_bands: + init_us_2 : 0.17s CPU 0.19s WALL ( 392 calls) + init_us_2:cp : 0.17s CPU 0.19s WALL ( 392 calls) + cegterg : 8.66s CPU 9.86s WALL ( 182 calls) + + Called by *egterg: + cdiaghg : 0.77s CPU 0.78s WALL ( 767 calls) + h_psi : 6.92s CPU 8.15s WALL ( 781 calls) + g_psi : 0.02s CPU 0.02s WALL ( 585 calls) + + Called by h_psi: + h_psi:calbec : 0.73s CPU 0.80s WALL ( 781 calls) + vloc_psi : 5.23s CPU 6.38s WALL ( 781 calls) + add_vuspsi : 0.90s CPU 0.92s WALL ( 781 calls) + + General routines + calbec : 0.78s CPU 0.85s WALL ( 837 calls) + fft : 0.03s CPU 0.05s WALL ( 150 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 5.66s CPU 6.89s WALL ( 42842 calls) + + Parallel routines + + PWSCF : 10.71s CPU 12.24s WALL + + + This run was terminated on: 13:10:29 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-37/scf/pw2bgw.in b/1_data_prepare/data/disp-37/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-37/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-37/scf/pw2bgw.out b/1_data_prepare/data/disp-37/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..a89df92c354a41f67bccc1ce5dbe592136582728 --- /dev/null +++ b/1_data_prepare/data/disp-37/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:45:22 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13189 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:45:22 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..cecaac21594fced8b2162e31c984aab888c6ed11 --- /dev/null +++ b/1_data_prepare/data/disp-40/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-1.540171419629277581e-02 9.615341899255039904e-01 1.699328089297917233e+00 2.756029139409769346e+00 1.782179711008012868e+00 2.696453050494750148e+00 3.594314210097489415e+00 4.453269506948075218e+00 -1.293980312559165312e-02 8.769759835373779344e-01 1.842156230697148622e+00 2.697635844561998120e+00 1.723803748573497385e+00 2.786815005524485134e+00 3.476947111066878371e+00 4.427707617249748040e+00 +3.898302658943610111e-02 8.636415981194019986e-01 1.743206495555513991e+00 2.613532554730273016e+00 1.400805793007499356e-02 8.680580320893058754e-01 1.783821112349487592e+00 2.670831850325612766e+00 1.863432357331680223e+00 2.710097718488022611e+00 3.585482107311285471e+00 4.380206189590118981e+00 1.790647153588076579e+00 2.707152553335952394e+00 3.539866307747236096e+00 4.450342806218111846e+00 +6.551543726485904717e-02 8.812889057498558554e-01 4.824258162294149666e-02 8.621267864902892875e-01 1.743019822884986247e+00 2.674527384742683811e+00 1.761680704344264603e+00 2.656749446802148640e+00 1.811545971238290642e+00 2.658559023807497201e+00 1.778134891660064998e+00 2.618911624877283906e+00 3.653625747631526366e+00 4.483792220873227485e+00 3.527610810146716513e+00 4.435145468269785951e+00 diff --git a/1_data_prepare/data/disp-40/reconstruction/calc.py b/1_data_prepare/data/disp-40/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-40/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-40/reconstruction/hpro.log b/1_data_prepare/data/disp-40/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..edc6464fbc75e3a58768ddfef1bc5b18a37bbb95 --- /dev/null +++ b/1_data_prepare/data/disp-40/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1209 blocks + 10%|████ | 121/1209 [00:21<03:11, 5.68it/s] + 20%|████████ | 242/1209 [00:34<02:13, 7.26it/s] + 30%|████████████ | 363/1209 [00:49<01:50, 7.66it/s] + 40%|████████████████ | 484/1209 [01:03<01:30, 8.01it/s] + 50%|████████████████████ | 605/1209 [01:19<01:16, 7.84it/s] + 60%|████████████████████████ | 726/1209 [01:37<01:04, 7.50it/s] + 70%|████████████████████████████ | 847/1209 [01:52<00:47, 7.62it/s] + 80%|████████████████████████████████ | 968/1209 [02:10<00:33, 7.30it/s] + 90%|████████████████████████████████████ | 1089/1209 [02:28<00:16, 7.16it/s] +100%|████████████████████████████████████████| 1209/1209 [02:41<00:00, 7.50it/s] +Done, elapsed time: 161.1s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:44 + diff --git a/1_data_prepare/data/disp-40/scf/diamond.save/C.upf b/1_data_prepare/data/disp-40/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-40/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 +0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 +0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 +0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 +0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 +0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 +0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 +0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 +0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 +0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 +1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 +1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 +1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 +1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 +1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 +1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 +1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 +1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 +1.6800 1.6900 1.7000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.016806865451 0.001560232196 -0.005878066288 + C 0.109811650469 0.137255606698 0.132308225806 + C 1.012912950370 1.000611743113 0.475790861425 + C 0.100873311224 0.140821891199 0.631824349669 + C -0.003525628008 0.492177106562 0.007452753867 + C 0.118605602310 0.631191814695 0.124752410767 + C -0.006842219433 0.500725231901 0.506932242840 + C 0.122555619672 0.622257794543 0.626205763013 + C 0.516949556218 -0.009086934295 0.005459291140 + C 0.629616030507 0.115704694335 0.130153445306 + C 0.493616592449 0.004879312457 0.511564823197 + C 0.602955140547 0.131250529920 0.625025289057 + C 0.521512357027 0.502772966767 -0.019508669128 + C 0.617343674167 0.639676853937 0.141600131572 + C 0.503298291159 0.485659043410 0.489094843132 + C 0.624864123927 0.618518402317 0.622778940012 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-40/scf/pw.out b/1_data_prepare/data/disp-40/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..a69d6cbdbf5a1c3c700eb2267fdb3924eb7e8e11 --- /dev/null +++ b/1_data_prepare/data/disp-40/scf/pw.out @@ -0,0 +1,529 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:10:59 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 9466 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( -0.0061063 0.0154557 0.0259750 ) + 2 C tau( 2) = ( 0.3812208 0.3424092 0.3494059 ) + 3 C tau( 3) = ( 2.0879486 2.1053451 2.8475539 ) + 4 C tau( 4) = ( 1.0926868 1.0361910 0.3418086 ) + 5 C tau( 5) = ( 0.7065833 0.0055538 0.6910575 ) + 6 C tau( 6) = ( 1.0690666 0.3441602 1.0603737 ) + 7 C tau( 7) = ( 1.4250429 0.7072341 0.6984561 ) + 8 C tau( 8) = ( 1.7655941 1.0589085 1.0533252 ) + 9 C tau( 9) = ( -0.0051303 0.7387977 0.7182262 ) + 10 C tau( 10) = ( 0.3476959 1.0744763 1.0540427 ) + 11 C tau( 11) = ( 0.7303623 1.4215412 0.7049797 ) + 12 C tau( 12) = ( 1.0695355 1.7366266 1.0383236 ) + 13 C tau( 13) = ( 0.6834389 0.7099404 1.4485582 ) + 14 C tau( 14) = ( 1.1048925 1.0733086 1.7776955 ) + 15 C tau( 15) = ( 1.3785102 1.4034558 1.3985969 ) + 16 C tau( 16) = ( 1.7554595 1.7644337 1.7584084 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.4 secs + + total energy = -192.29500862 Ry + estimated scf accuracy < 0.88559844 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.38E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.35192704 Ry + estimated scf accuracy < 0.03061115 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.78E-05, avg # of iterations = 3.1 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.36432321 Ry + estimated scf accuracy < 0.00094940 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.48E-06, avg # of iterations = 5.5 + + total cpu time spent up to now is 4.2 secs + + total energy = -192.36520416 Ry + estimated scf accuracy < 0.00020832 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.26E-07, avg # of iterations = 3.1 + + total cpu time spent up to now is 5.2 secs + + total energy = -192.36528638 Ry + estimated scf accuracy < 0.00003340 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.22E-08, avg # of iterations = 3.4 + + total cpu time spent up to now is 6.1 secs + + total energy = -192.36529314 Ry + estimated scf accuracy < 0.00000218 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.41E-09, avg # of iterations = 5.1 + + total cpu time spent up to now is 7.2 secs + + total energy = -192.36529472 Ry + estimated scf accuracy < 0.00000047 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.37E-10, avg # of iterations = 2.6 + + total cpu time spent up to now is 8.1 secs + + total energy = -192.36529470 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.63E-10, avg # of iterations = 3.8 + + total cpu time spent up to now is 9.1 secs + + total energy = -192.36529477 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.20E-10, avg # of iterations = 1.5 + + total cpu time spent up to now is 9.7 secs + + total energy = -192.36529476 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.13E-11, avg # of iterations = 3.2 + + total cpu time spent up to now is 10.6 secs + + total energy = -192.36529477 Ry + estimated scf accuracy < 1.9E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.01E-13, avg # of iterations = 6.1 + + total cpu time spent up to now is 12.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.2112 -2.8062 -2.7057 -2.3575 -2.2095 -0.5203 -0.3139 -0.1106 + -0.0145 0.3619 0.3821 0.5905 0.6772 0.9927 1.2116 6.5449 + 6.7926 6.8647 7.1453 7.2529 7.4329 9.5258 9.7533 10.0191 + 10.4328 10.6542 11.0413 11.1904 11.7451 12.7776 13.2089 14.6331 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4565 -5.2400 -2.7322 -2.4984 -2.4033 -1.6917 -1.5604 -1.4583 + 1.0959 1.2950 1.6931 3.0228 3.1228 3.4030 3.9016 5.1972 + 5.4170 5.6752 7.4485 7.6739 7.7781 7.9436 8.1619 8.3963 + 9.1174 9.4541 9.6862 10.0700 10.7184 11.7855 12.0421 13.2413 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.2071 -4.3256 -3.7490 -3.6839 -3.5222 -3.0254 0.6631 0.8573 + 1.0445 1.4151 2.4356 2.6018 2.9345 3.3033 5.2302 5.4077 + 5.5672 5.7890 6.1766 7.2431 7.3216 7.6476 7.7747 8.1911 + 8.4475 9.4707 10.0429 10.3689 10.8143 10.8920 11.3664 11.8009 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.2309 -5.6384 -5.2542 -3.3441 -3.1723 -0.9707 -0.6803 -0.5367 + 1.5278 2.0470 2.2074 3.7362 4.7136 4.9172 5.0371 5.1913 + 5.7876 5.9034 6.1367 6.2437 7.1981 7.3353 7.7740 8.0946 + 8.2165 8.7001 8.9528 9.4111 9.6897 10.0799 10.5014 12.7626 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4608 -5.2163 -2.8032 -2.5169 -2.2642 -1.7897 -1.5464 -1.3941 + 0.9818 1.2507 1.6605 2.7795 3.1813 3.3876 3.9667 5.4835 + 5.5199 5.8809 7.1350 7.6735 7.9052 8.1064 8.2265 8.5029 + 9.1268 9.4782 9.7553 9.9573 10.2899 11.7570 12.0240 13.2264 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4535 -5.2373 -2.8673 -2.4959 -2.1524 -1.8271 -1.5736 -1.0811 + 0.7005 1.1204 1.5363 2.4375 2.8198 3.3431 4.2576 5.7874 + 6.0250 6.5155 7.2147 7.4447 7.5661 8.3798 8.5810 8.7520 + 8.9668 9.1858 9.4598 10.2121 10.8234 11.2041 11.9790 12.3433 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4549 -5.2252 -2.8744 -2.7152 -2.0558 -1.8685 -1.5814 -1.1139 + 0.8113 1.5213 1.6718 2.6073 3.3274 3.6033 3.8470 5.1114 + 5.3873 5.7651 7.3915 7.5399 7.7811 8.0258 8.0907 8.5499 + 9.3259 9.4827 9.7363 9.9206 10.6189 11.6136 12.2641 13.3089 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.2051 -4.2872 -3.9133 -3.6713 -3.4388 -3.0039 0.7810 0.8487 + 1.1159 1.3990 2.3210 2.7109 2.7834 3.3064 5.0428 5.3017 + 5.6688 5.7629 6.2150 7.0714 7.3672 7.6577 7.9418 8.1989 + 8.3824 9.8786 10.2449 10.4590 10.6869 10.8336 11.0419 11.8828 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.2072 -4.3181 -3.9302 -3.6335 -3.4231 -2.9542 0.4693 0.7329 + 1.3345 1.5881 2.1668 2.6501 2.9934 3.3319 5.0169 5.3080 + 5.5926 5.9748 6.0839 7.0151 7.3801 7.7300 7.8746 8.1537 + 8.3697 9.9282 10.1130 10.4040 10.6664 10.8616 11.3496 11.8637 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.2500 -5.6436 -5.1967 -3.4234 -3.0877 -1.0141 -0.6421 -0.3709 + 1.2347 1.4085 2.5863 3.9131 4.0811 4.5884 5.5053 5.6747 + 5.9016 6.0203 6.2280 6.6493 7.1341 7.2875 8.0252 8.1020 + 8.5873 8.6704 8.8798 9.3449 9.5582 10.0084 10.7365 11.5709 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.2615 -5.5334 -5.3140 -3.4342 -3.1200 -0.8884 -0.7289 -0.4407 + 1.3166 2.0804 2.1799 3.7492 4.5821 4.8636 5.0110 5.3211 + 5.7794 6.0300 6.2411 6.3293 7.0090 7.3837 7.8133 8.1733 + 8.2897 8.7162 8.9040 9.3978 9.6416 10.1556 10.5303 12.5661 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.2339 -5.5907 -5.3121 -3.2875 -3.1831 -0.9336 -0.6870 -0.4473 + 1.3348 1.5615 2.4480 3.8817 4.3719 4.4779 5.4081 5.5428 + 5.7289 5.9825 6.2026 6.5205 7.0412 7.3821 7.9482 8.3553 + 8.5322 8.7731 9.1444 9.2935 9.5651 9.8011 10.7525 11.7643 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2618 -5.6295 -5.1995 -3.3572 -3.2050 -0.9108 -0.7351 -0.4548 + 1.3431 2.0458 2.1780 3.7723 4.6344 4.8605 5.0539 5.4567 + 5.7192 5.9562 6.1165 6.2784 7.0782 7.4960 7.8368 8.1479 + 8.4505 8.5349 8.8626 9.3158 9.6521 10.1454 10.5664 12.5943 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2310 -5.6259 -5.2588 -3.5763 -2.8466 -1.0756 -0.6848 -0.4097 + 1.3805 1.6301 2.4565 3.7180 4.0614 4.9889 5.2501 5.4535 + 5.7413 5.9474 6.3282 6.5668 7.1325 7.4679 7.8488 8.2267 + 8.3442 8.8382 8.9931 9.4403 9.5255 10.0057 10.7798 11.8313 + + highest occupied level (ev): 14.6331 + +! total energy = -192.36529477 Ry + estimated scf accuracy < 9.5E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.31270140 Ry + hartree contribution = 15.76028015 Ry + xc contribution = -69.46386812 Ry + ewald contribution = -203.97440820 Ry + + convergence has been achieved in 12 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.04544364 -0.06423185 -0.13242276 + atom 2 type 1 force = -0.15661631 0.04677568 0.06345213 + atom 3 type 1 force = 0.18541043 0.07436074 -0.13883709 + atom 4 type 1 force = -0.14437510 0.07031615 0.04118224 + atom 5 type 1 force = 0.08571458 -0.03642379 0.11460061 + atom 6 type 1 force = -0.06789332 0.07311635 0.04333472 + atom 7 type 1 force = -0.02547967 -0.05539803 0.04705770 + atom 8 type 1 force = 0.00013092 -0.01794573 0.01390864 + atom 9 type 1 force = 0.08701123 -0.12866112 0.00636303 + atom 10 type 1 force = 0.05926971 -0.00398808 0.09131295 + atom 11 type 1 force = -0.10385488 -0.09814663 -0.06635850 + atom 12 type 1 force = -0.06445557 0.16725632 0.06359019 + atom 13 type 1 force = 0.10282819 0.01111267 -0.15394748 + atom 14 type 1 force = -0.25279703 -0.05777271 -0.02716320 + atom 15 type 1 force = 0.19950856 0.03204829 0.00280824 + atom 16 type 1 force = 0.05015463 -0.01241825 0.03111858 + The non-local contrib. to forces + atom 1 type 1 force = 0.04653430 -0.06570713 -0.10071272 + atom 2 type 1 force = -0.10667931 0.03415549 0.02871239 + atom 3 type 1 force = 0.14329680 0.05602858 -0.08933158 + atom 4 type 1 force = -0.11180791 0.08393470 0.04429961 + atom 5 type 1 force = 0.04051577 -0.01827192 0.08341962 + atom 6 type 1 force = -0.02056246 0.03140017 0.02251965 + atom 7 type 1 force = -0.03424827 -0.02964125 0.01629495 + atom 8 type 1 force = -0.00238127 -0.02950062 0.00936599 + atom 9 type 1 force = 0.03975350 -0.08768365 -0.02229188 + atom 10 type 1 force = 0.03370088 -0.03204338 0.05172248 + atom 11 type 1 force = -0.09151515 -0.05227217 -0.01470957 + atom 12 type 1 force = -0.02296448 0.10133866 0.05835227 + atom 13 type 1 force = 0.08004696 -0.00299728 -0.12088203 + atom 14 type 1 force = -0.20147887 -0.03211511 -0.02753837 + atom 15 type 1 force = 0.16244591 0.02704263 0.03148443 + atom 16 type 1 force = 0.05446618 0.01553786 0.02834430 + The ionic contribution to forces + atom 1 type 1 force = -0.25931378 0.14716904 -0.18690033 + atom 2 type 1 force = -0.63454134 0.23717356 0.58666681 + atom 3 type 1 force = 0.54429394 0.67836217 -0.63773300 + atom 4 type 1 force = -0.73096600 -0.08243801 -0.35543007 + atom 5 type 1 force = 0.09012540 -0.26866313 0.65753949 + atom 6 type 1 force = -0.46216688 0.36277927 0.26376439 + atom 7 type 1 force = -0.10692171 -0.26046991 0.50466970 + atom 8 type 1 force = 0.54526172 0.21671427 0.26160355 + atom 9 type 1 force = 0.19597935 -0.72481002 0.25734461 + atom 10 type 1 force = 0.41629871 0.00826990 0.12022726 + atom 11 type 1 force = -0.39988208 -0.43620306 -0.69358995 + atom 12 type 1 force = 0.02317738 1.06470002 0.03790981 + atom 13 type 1 force = 0.48925956 0.11213423 -0.43877611 + atom 14 type 1 force = -0.46916925 -0.44819752 -0.05258173 + atom 15 type 1 force = 0.65815895 0.14991788 -0.17033426 + atom 16 type 1 force = 0.10040600 -0.75643868 -0.15438017 + The local contribution to forces + atom 1 type 1 force = 0.26029072 -0.14742415 0.15096986 + atom 2 type 1 force = 0.57514023 -0.22293618 -0.54667594 + atom 3 type 1 force = -0.49240840 -0.65435291 0.58028808 + atom 4 type 1 force = 0.69018215 0.07127275 0.35231588 + atom 5 type 1 force = -0.04238843 0.24700246 -0.62097319 + atom 6 type 1 force = 0.41246857 -0.31778130 -0.24178377 + atom 7 type 1 force = 0.11425285 0.23200162 -0.47039556 + atom 8 type 1 force = -0.54067728 -0.20468108 -0.25568807 + atom 9 type 1 force = -0.14605519 0.67432541 -0.22871912 + atom 10 type 1 force = -0.38713621 0.02029943 -0.07704029 + atom 11 type 1 force = 0.38116431 0.38519231 0.63663960 + atom 12 type 1 force = -0.06478109 -0.98755191 -0.02917630 + atom 13 type 1 force = -0.45973876 -0.09532019 0.39928999 + atom 14 type 1 force = 0.40627224 0.41997453 0.05147630 + atom 15 type 1 force = -0.61103872 -0.14274786 0.14220202 + atom 16 type 1 force = -0.10436008 0.72318523 0.15836689 + The core correction contribution to forces + atom 1 type 1 force = -0.00206431 0.00173090 0.00422237 + atom 2 type 1 force = 0.00946689 -0.00162109 -0.00525277 + atom 3 type 1 force = -0.00977202 -0.00568149 0.00794119 + atom 4 type 1 force = 0.00822048 -0.00245645 0.00000180 + atom 5 type 1 force = -0.00253897 0.00351055 -0.00538984 + atom 6 type 1 force = 0.00237040 -0.00327836 -0.00116961 + atom 7 type 1 force = 0.00143559 0.00271248 -0.00351151 + atom 8 type 1 force = -0.00207725 -0.00048045 -0.00137663 + atom 9 type 1 force = -0.00266620 0.00950617 0.00002817 + atom 10 type 1 force = -0.00358981 -0.00051027 -0.00359379 + atom 11 type 1 force = 0.00637986 0.00513543 0.00530491 + atom 12 type 1 force = 0.00011049 -0.01123589 -0.00349253 + atom 13 type 1 force = -0.00673898 -0.00270088 0.00642038 + atom 14 type 1 force = 0.01157624 0.00257028 0.00147613 + atom 15 type 1 force = -0.01006224 -0.00216487 -0.00054449 + atom 16 type 1 force = -0.00036211 0.00529979 -0.00120887 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000334 -0.00000052 -0.00000193 + atom 2 type 1 force = -0.00000282 0.00000389 0.00000166 + atom 3 type 1 force = 0.00000008 0.00000437 -0.00000177 + atom 4 type 1 force = -0.00000387 0.00000314 -0.00000498 + atom 5 type 1 force = 0.00000078 -0.00000176 0.00000453 + atom 6 type 1 force = -0.00000299 -0.00000343 0.00000407 + atom 7 type 1 force = 0.00000183 -0.00000099 0.00000013 + atom 8 type 1 force = 0.00000497 0.00000214 0.00000380 + atom 9 type 1 force = -0.00000027 0.00000095 0.00000126 + atom 10 type 1 force = -0.00000389 -0.00000376 -0.00000270 + atom 11 type 1 force = -0.00000184 0.00000086 -0.00000348 + atom 12 type 1 force = 0.00000209 0.00000543 -0.00000307 + atom 13 type 1 force = -0.00000064 -0.00000322 0.00000031 + atom 14 type 1 force = 0.00000257 -0.00000491 0.00000448 + atom 15 type 1 force = 0.00000461 0.00000051 0.00000054 + atom 16 type 1 force = 0.00000459 -0.00000245 -0.00000355 + + Total force = 0.652002 Total SCF correction = 0.000021 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.48s WALL ( 1 calls) + electrons : 10.14s CPU 11.46s WALL ( 1 calls) + forces : 0.11s CPU 0.11s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.36s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 9.16s CPU 10.27s WALL ( 12 calls) + sum_band : 0.90s CPU 1.08s WALL ( 12 calls) + v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) + mix_rho : 0.01s CPU 0.02s WALL ( 12 calls) + + Called by c_bands: + init_us_2 : 0.17s CPU 0.19s WALL ( 364 calls) + init_us_2:cp : 0.17s CPU 0.19s WALL ( 364 calls) + cegterg : 8.76s CPU 9.86s WALL ( 168 calls) + + Called by *egterg: + cdiaghg : 0.79s CPU 0.80s WALL ( 747 calls) + h_psi : 6.95s CPU 8.09s WALL ( 761 calls) + g_psi : 0.02s CPU 0.02s WALL ( 579 calls) + + Called by h_psi: + h_psi:calbec : 0.73s CPU 0.80s WALL ( 761 calls) + vloc_psi : 5.28s CPU 6.34s WALL ( 761 calls) + add_vuspsi : 0.88s CPU 0.89s WALL ( 761 calls) + + General routines + calbec : 0.77s CPU 0.84s WALL ( 817 calls) + fft : 0.03s CPU 0.04s WALL ( 140 calls) + ffts : 0.00s CPU 0.00s WALL ( 12 calls) + fftw : 5.64s CPU 6.78s WALL ( 41824 calls) + + Parallel routines + + PWSCF : 10.69s CPU 12.17s WALL + + + This run was terminated on: 13:11:11 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-40/scf/pw2bgw.in b/1_data_prepare/data/disp-40/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-40/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-40/scf/pw2bgw.out b/1_data_prepare/data/disp-40/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..1da0f1e4942e17eed92ec4d35f6a83a30c8fcc36 --- /dev/null +++ b/1_data_prepare/data/disp-40/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:45:52 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13224 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:45:52 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..ea04db312d368b74c7bb47896f4bcb442aedd354 --- /dev/null +++ b/1_data_prepare/data/disp-44/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +2.122898793768798406e-02 8.810076664590127393e-01 1.860731797574333379e+00 2.691035254869833082e+00 1.832761690806334443e+00 2.639234857122032096e+00 3.451491612497551653e+00 4.361093003132086032e+00 -3.625987269790042350e-02 9.157879481820866419e-01 1.866628941797292773e+00 2.589501419695713569e+00 1.813612760925195966e+00 2.765284780980566737e+00 3.494950338990141070e+00 4.507004991600646271e+00 +-4.662069257759698937e-02 1.005569850242301166e+00 1.882390456536764844e+00 2.625837846684103027e+00 9.631075491297380609e-02 8.917922361363220807e-01 1.599805522724505158e+00 2.634598782498389191e+00 1.899697401541084352e+00 2.725026569776885843e+00 3.560938854794712505e+00 4.334449295939328373e+00 1.711335874553972403e+00 2.580097046916397296e+00 3.618071351730856478e+00 4.415220877003401156e+00 +-1.951053725356645951e-01 9.658472315611417169e-01 7.092607271870227624e-03 8.664641709640303890e-01 1.772344296808926023e+00 2.723346538167869646e+00 1.739457050923709946e+00 2.663427572787035569e+00 1.809639580006689563e+00 2.584143348919998306e+00 1.837138448200585250e+00 2.740681170886066109e+00 3.497426951255147909e+00 4.590163833316912800e+00 3.540710519670665857e+00 4.445726564667342728e+00 diff --git a/1_data_prepare/data/disp-44/reconstruction/hpro.log b/1_data_prepare/data/disp-44/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..16d8eff83cfc42345f82d96e390ff2144c94b4a1 --- /dev/null +++ b/1_data_prepare/data/disp-44/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1202 blocks + 10%|████ | 121/1202 [00:17<02:37, 6.88it/s] + 20%|████████ | 242/1202 [00:31<02:02, 7.85it/s] + 30%|████████████ | 363/1202 [00:45<01:42, 8.21it/s] + 40%|████████████████ | 484/1202 [01:01<01:31, 7.83it/s] + 50%|████████████████████▏ | 605/1202 [01:18<01:17, 7.69it/s] + 60%|████████████████████████▏ | 726/1202 [01:32<00:59, 7.99it/s] + 70%|████████████████████████████▏ | 847/1202 [01:46<00:43, 8.09it/s] + 81%|████████████████████████████████▏ | 968/1202 [02:02<00:29, 7.95it/s] + 91%|████████████████████████████████████▏ | 1089/1202 [02:20<00:15, 7.50it/s] +100%|████████████████████████████████████████| 1202/1202 [02:35<00:00, 7.72it/s] +Done, elapsed time: 155.8s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:39 + diff --git a/1_data_prepare/data/disp-44/scf/diamond.save/C.upf b/1_data_prepare/data/disp-44/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-44/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 +0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 +0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 +0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 +0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 +0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 +0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 +0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 +0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 +0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 +1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 +1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 +1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 +1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 +1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 +1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 +1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 +1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 +1.6800 1.6900 1.7000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.036859413123 -0.017837915910 0.023789412392 + C 0.152846848338 0.117926135172 0.129062277226 + C 1.004030174692 0.997958220956 0.523693530871 + C 0.112316619469 0.130594558417 0.623830800875 + C 0.005031309355 0.491841216001 0.021969182648 + C 0.136796175751 0.626687575276 0.113215665210 + C -0.015731572599 0.503384236473 0.464233261343 + C 0.131333522954 0.615352088062 0.607270004993 + C 0.525034602838 -0.017706433181 0.007541063761 + C 0.615837114288 0.108621352372 0.148117629621 + C 0.495016591458 0.020020820759 0.503284181482 + C 0.628767738997 0.139575735251 0.586384853859 + C 0.475911139201 0.504584222026 0.003857819490 + C 0.617462307552 0.669379250132 0.105861787926 + C 0.513573245691 0.479056561413 0.500744487432 + C 0.610308726221 0.636040185334 0.627487988058 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-44/scf/pw.out b/1_data_prepare/data/disp-44/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..c30a85393621b22a5bbf67f8500d935cbb1c35d0 --- /dev/null +++ b/1_data_prepare/data/disp-44/scf/pw.out @@ -0,0 +1,547 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:11:59 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 9350 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0084167 -0.0184838 -0.0773537 ) + 2 C tau( 2) = ( 0.3492944 0.3986797 0.3829308 ) + 3 C tau( 3) = ( 2.1519405 2.1605276 2.8312391 ) + 4 C tau( 4) = ( 1.0669186 1.0410697 0.3435283 ) + 5 C tau( 5) = ( 0.7266376 0.0381845 0.7026839 ) + 6 C tau( 6) = ( 1.0463812 0.3535701 1.0797291 ) + 7 C tau( 7) = ( 1.3684178 0.6342772 0.6896450 ) + 8 C tau( 8) = ( 1.7290487 1.0445431 1.0559729 ) + 9 C tau( 9) = ( -0.0143760 0.7531757 0.7174704 ) + 10 C tau( 10) = ( 0.3630837 1.0803952 1.0245390 ) + 11 C tau( 11) = ( 0.7400650 1.4118105 0.7283729 ) + 12 C tau( 12) = ( 1.0266633 1.7184853 1.0866018 ) + 13 C tau( 13) = ( 0.7190456 0.6784958 1.3866298 ) + 14 C tau( 14) = ( 1.0963564 1.0229347 1.8198688 ) + 15 C tau( 15) = ( 1.3856479 1.4344619 1.4037905 ) + 16 C tau( 16) = ( 1.7868987 1.7505089 1.7626035 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.4 secs + + total energy = -191.95124341 Ry + estimated scf accuracy < 0.94588175 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.48E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.1 secs + + total energy = -192.02762213 Ry + estimated scf accuracy < 0.03698480 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.78E-05, avg # of iterations = 3.0 + + total cpu time spent up to now is 3.0 secs + + total energy = -192.04106510 Ry + estimated scf accuracy < 0.00260305 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.07E-06, avg # of iterations = 4.9 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.04246698 Ry + estimated scf accuracy < 0.00047068 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.35E-07, avg # of iterations = 3.4 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.04264794 Ry + estimated scf accuracy < 0.00005603 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.75E-08, avg # of iterations = 4.1 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.04266174 Ry + estimated scf accuracy < 0.00000529 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.26E-09, avg # of iterations = 5.1 + + total cpu time spent up to now is 7.2 secs + + total energy = -192.04266520 Ry + estimated scf accuracy < 0.00000138 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.15E-09, avg # of iterations = 2.2 + + total cpu time spent up to now is 8.0 secs + + total energy = -192.04266535 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.61E-10, avg # of iterations = 5.2 + + total cpu time spent up to now is 9.2 secs + + total energy = -192.04266544 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.46E-11, avg # of iterations = 2.2 + + total cpu time spent up to now is 9.9 secs + + total energy = -192.04266544 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.60E-11, avg # of iterations = 5.4 + + total cpu time spent up to now is 11.0 secs + + total energy = -192.04266545 Ry + estimated scf accuracy < 2.6E-09 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.10E-12, avg # of iterations = 3.1 + + total cpu time spent up to now is 11.8 secs + + total energy = -192.04266545 Ry + estimated scf accuracy < 1.9E-10 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.01E-13, avg # of iterations = 5.7 + + total cpu time spent up to now is 13.1 secs + + total energy = -192.04266545 Ry + estimated scf accuracy < 1.5E-10 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.35E-13, avg # of iterations = 2.5 + + total cpu time spent up to now is 13.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.4251 -3.4899 -3.1420 -2.5351 -2.2349 -0.9957 -0.7941 -0.3948 + -0.2793 0.5052 0.6408 0.8171 1.1405 1.1867 1.5479 6.3268 + 6.6235 6.7374 7.0140 7.0758 7.2944 9.2747 9.4066 9.8403 + 10.5625 10.7822 11.2187 11.3888 11.9557 12.8768 13.7283 14.8192 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.7127 -5.4637 -3.4251 -2.9025 -2.4625 -1.9380 -1.2495 -0.8695 + 0.6225 0.9465 1.4514 2.5890 2.7229 3.2178 4.2159 5.5292 + 5.9305 6.1404 6.9194 7.2077 7.7137 8.1227 8.2578 8.7043 + 9.0491 9.4603 9.9501 10.4529 10.8001 11.5025 12.2275 12.8939 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.4706 -4.9118 -4.3168 -3.7169 -3.3428 -2.7114 -0.1167 0.6175 + 1.0972 1.6000 2.3274 2.6859 2.8155 3.5079 4.8383 5.0975 + 5.3787 5.7857 5.9534 7.0171 7.2504 7.3291 7.8797 8.3066 + 8.5913 9.7058 10.0819 10.4677 11.1270 11.3322 11.5910 12.4814 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.6097 -6.0236 -5.2632 -3.7673 -2.8076 -1.4897 -0.7155 -0.3948 + 1.1635 1.6701 2.3702 3.7425 4.0291 4.4502 4.8989 5.2816 + 5.6088 5.9605 6.1995 6.5775 7.0034 7.1958 7.8185 8.1560 + 8.4017 8.8813 9.2071 9.5360 9.8027 10.4831 11.1766 12.3487 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.7310 -5.3976 -3.6008 -2.7951 -2.2582 -1.7200 -1.6428 -1.1284 + 0.4357 1.1786 1.6907 2.7678 3.0342 3.5814 3.9864 5.1359 + 5.4782 5.8638 7.0552 7.2543 7.3989 7.8856 8.4353 8.9680 + 9.3259 9.6513 9.8749 10.1562 10.8062 11.1952 12.1381 13.8418 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.6963 -5.5282 -3.3270 -2.8455 -2.5825 -2.0275 -1.3361 -0.9713 + 0.9221 1.2514 1.4403 2.6673 3.0173 3.5080 4.1009 5.0747 + 5.4612 5.6778 7.1450 7.3606 7.5615 7.7841 8.0544 8.5000 + 8.9190 9.4825 10.1937 10.4102 10.8449 12.0646 12.3287 13.4460 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.6948 -5.5459 -3.2707 -2.8643 -2.6020 -2.0358 -1.3217 -0.9631 + 0.8135 1.2656 1.4189 3.0029 3.0841 3.4216 4.1479 4.9455 + 5.2693 5.6182 7.1972 7.3611 7.5124 7.8035 8.1847 8.3805 + 9.1332 9.4268 9.9191 10.0743 11.2411 11.9107 12.5892 13.3146 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.4542 -4.8714 -4.4676 -3.7632 -3.2285 -2.7232 0.3699 0.7204 + 0.8345 1.0982 2.2166 2.5991 3.0428 3.5755 4.9441 5.2702 + 5.4437 5.5434 6.2883 6.9124 7.1414 7.6358 8.0104 8.0855 + 8.6420 9.6621 10.0003 10.3125 10.8442 11.1503 11.6074 12.2766 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.4805 -4.6336 -4.4234 -4.0020 -3.2107 -2.8722 0.3537 0.7865 + 0.9317 1.3534 2.1718 2.6186 2.9728 3.2908 5.0269 5.1930 + 5.3875 5.5812 6.3690 6.7933 7.1786 7.4922 7.8959 8.2332 + 8.5908 9.7199 10.0861 10.6688 10.7604 11.4479 11.6098 11.9916 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.6571 -6.0111 -5.1524 -3.6809 -3.1293 -1.4129 -0.7407 -0.2452 + 1.2675 1.7803 2.1438 3.5374 4.0756 4.6545 5.0097 5.2158 + 5.5819 5.9312 6.2934 6.4238 6.9451 7.4175 7.7076 7.8852 + 8.4531 8.8653 9.1465 9.5456 10.0550 10.2686 11.0416 12.8416 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.6753 -5.7829 -5.4710 -3.4713 -3.2738 -1.0840 -0.8424 -0.4536 + 1.2848 1.6869 2.1426 3.5643 4.3271 4.7245 5.0100 5.0841 + 5.6022 5.9831 6.2347 6.3035 7.0967 7.3981 7.6442 8.0974 + 8.3690 8.7022 9.1979 9.4780 10.0463 10.2620 10.6870 12.8596 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.6338 -5.7905 -5.5440 -3.5417 -3.1142 -1.2135 -0.7131 -0.3749 + 1.0390 1.4448 2.5798 3.4615 4.1150 4.5802 4.8088 5.5497 + 5.6984 5.9831 6.1695 6.3983 6.9938 7.1737 7.9653 8.1265 + 8.5963 8.9138 9.1764 9.6080 9.7581 10.3031 11.1063 12.0386 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.7577 -5.7687 -5.2309 -3.8074 -3.1608 -1.0285 -0.8493 -0.2543 + 1.0063 1.4640 2.3353 3.5478 4.0415 4.4376 5.0180 5.3570 + 5.6063 6.1326 6.4924 6.6485 6.8109 7.2631 7.8329 8.1404 + 8.4672 8.9794 9.2861 9.6429 9.8566 10.4413 10.8894 11.8571 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.5781 -6.0546 -5.2767 -3.6460 -3.0732 -1.3930 -0.6658 -0.4288 + 1.4170 1.7362 2.2482 3.6635 4.3412 4.6179 4.8464 5.1101 + 5.5513 5.9429 6.0911 6.4699 6.9161 7.2737 7.6162 7.8314 + 8.1816 8.7291 9.4553 9.8117 10.0256 10.5314 10.6395 12.9466 + + highest occupied level (ev): 14.8192 + +! total energy = -192.04266545 Ry + estimated scf accuracy < 1.3E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 63.41441024 Ry + hartree contribution = 16.64917181 Ry + xc contribution = -69.53963466 Ry + ewald contribution = -202.56661284 Ry + + convergence has been achieved in 14 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00557579 0.10647112 0.34612667 + atom 2 type 1 force = 0.06130941 -0.09267226 -0.13176746 + atom 3 type 1 force = -0.27246712 -0.15825800 -0.04711640 + atom 4 type 1 force = 0.09689944 0.06875403 0.01214522 + atom 5 type 1 force = -0.18299711 -0.17371850 0.01424927 + atom 6 type 1 force = 0.06418521 -0.13292352 -0.14982743 + atom 7 type 1 force = 0.21436565 0.25892500 0.01218092 + atom 8 type 1 force = 0.09589439 0.06737691 -0.02394898 + atom 9 type 1 force = 0.22277414 -0.33087295 0.10859807 + atom 10 type 1 force = 0.03190019 -0.10085571 0.10939924 + atom 11 type 1 force = -0.11531854 -0.06150582 -0.21627743 + atom 12 type 1 force = 0.09822228 0.30010001 0.02066430 + atom 13 type 1 force = -0.08215951 0.14435611 0.21465761 + atom 14 type 1 force = -0.32993639 0.32440717 -0.33917394 + atom 15 type 1 force = 0.18334141 -0.23145311 0.09945005 + atom 16 type 1 force = -0.08043766 0.01186952 -0.02935972 + The non-local contrib. to forces + atom 1 type 1 force = -0.03312644 0.07198264 0.23542659 + atom 2 type 1 force = 0.05002045 -0.08776481 -0.06657531 + atom 3 type 1 force = -0.17395965 -0.17216296 -0.02257803 + atom 4 type 1 force = 0.02737625 0.03440005 0.00829840 + atom 5 type 1 force = -0.10874439 -0.11230434 0.02255755 + atom 6 type 1 force = 0.07628635 -0.08046690 -0.17035228 + atom 7 type 1 force = 0.17125068 0.22785752 0.02253068 + atom 8 type 1 force = 0.10597757 0.04968555 0.03735920 + atom 9 type 1 force = 0.17238304 -0.18375502 0.02173606 + atom 10 type 1 force = -0.02056457 -0.08053229 0.11690654 + atom 11 type 1 force = -0.12060886 -0.03687926 -0.12544591 + atom 12 type 1 force = 0.10973304 0.20832663 -0.03319648 + atom 13 type 1 force = -0.04103600 0.06792650 0.13402829 + atom 14 type 1 force = -0.22263011 0.22070663 -0.21433290 + atom 15 type 1 force = 0.11046187 -0.15233626 0.06451689 + atom 16 type 1 force = -0.09865820 0.01007190 -0.00368043 + The ionic contribution to forces + atom 1 type 1 force = 0.53429256 0.28183077 1.94457686 + atom 2 type 1 force = -0.69422425 -1.09385023 -0.71012453 + atom 3 type 1 force = -0.82893662 -0.17645902 -0.92997340 + atom 4 type 1 force = 1.30945137 1.20687887 0.33507880 + atom 5 type 1 force = -1.31448189 -1.21385463 -0.72511350 + atom 6 type 1 force = 0.12955105 -0.10140000 0.84136087 + atom 7 type 1 force = 1.10922484 0.81229020 -0.34001412 + atom 8 type 1 force = 0.02062555 -0.07935962 -0.92849179 + atom 9 type 1 force = -0.00268507 -1.90891870 1.10352391 + atom 10 type 1 force = 0.76844946 -0.59484042 0.94105215 + atom 11 type 1 force = 0.43543951 0.19945952 -1.06476698 + atom 12 type 1 force = 0.07056459 1.00199222 -0.20785978 + atom 13 type 1 force = -0.71122358 1.26583738 1.08439440 + atom 14 type 1 force = -1.86228254 0.44067587 -1.45586792 + atom 15 type 1 force = 0.55671790 -0.47262988 0.18815787 + atom 16 type 1 force = 0.47951714 0.43234768 -0.07593286 + The local contribution to forces + atom 1 type 1 force = -0.50778752 -0.24301856 -1.81746873 + atom 2 type 1 force = 0.70449058 1.08310533 0.63854460 + atom 3 type 1 force = 0.71993010 0.18093971 0.89900156 + atom 4 type 1 force = -1.23260570 -1.16375030 -0.32690394 + atom 5 type 1 force = 1.23370828 1.14314788 0.71487058 + atom 6 type 1 force = -0.13697549 0.04442213 -0.82394558 + atom 7 type 1 force = -1.05661313 -0.77148665 0.32853554 + atom 8 type 1 force = -0.02679980 0.09797699 0.86548299 + atom 9 type 1 force = 0.06253140 1.74314852 -1.00369718 + atom 10 type 1 force = -0.71107000 0.56654245 -0.94239067 + atom 11 type 1 force = -0.43448193 -0.22691014 0.96137661 + atom 12 type 1 force = -0.07795940 -0.89322086 0.25942161 + atom 13 type 1 force = 0.66423152 -1.17837706 -0.99478240 + atom 14 type 1 force = 1.73573261 -0.32214050 1.31175967 + atom 15 type 1 force = -0.47646717 0.38467518 -0.14571070 + atom 16 type 1 force = -0.46316407 -0.43075826 0.05087682 + The core correction contribution to forces + atom 1 type 1 force = 0.00104499 -0.00432430 -0.01640946 + atom 2 type 1 force = 0.00102352 0.00583786 0.00638799 + atom 3 type 1 force = 0.01049992 0.00942488 0.00643363 + atom 4 type 1 force = -0.00732295 -0.00877581 -0.00432943 + atom 5 type 1 force = 0.00652253 0.00929286 0.00193498 + atom 6 type 1 force = -0.00467641 0.00452003 0.00310817 + atom 7 type 1 force = -0.00949742 -0.00973772 0.00112825 + atom 8 type 1 force = -0.00390782 -0.00092601 0.00170103 + atom 9 type 1 force = -0.00945518 0.01865365 -0.01296372 + atom 10 type 1 force = -0.00491630 0.00797441 -0.00616926 + atom 11 type 1 force = 0.00433121 0.00282345 0.01255805 + atom 12 type 1 force = -0.00411562 -0.01699663 0.00230009 + atom 13 type 1 force = 0.00586819 -0.01103107 -0.00898319 + atom 14 type 1 force = 0.01924423 -0.01483380 0.01926858 + atom 15 type 1 force = -0.00737071 0.00883840 -0.00751221 + atom 16 type 1 force = 0.00186612 0.00020776 -0.00062322 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000061 0.00000059 0.00000139 + atom 2 type 1 force = -0.00000090 -0.00000039 -0.00000024 + atom 3 type 1 force = -0.00000087 -0.00000059 -0.00000019 + atom 4 type 1 force = 0.00000046 0.00000124 0.00000137 + atom 5 type 1 force = -0.00000164 -0.00000024 -0.00000037 + atom 6 type 1 force = -0.00000029 0.00000125 0.00000136 + atom 7 type 1 force = 0.00000067 0.00000168 0.00000055 + atom 8 type 1 force = -0.00000111 0.00000002 -0.00000044 + atom 9 type 1 force = -0.00000006 -0.00000139 -0.00000103 + atom 10 type 1 force = 0.00000159 0.00000017 0.00000044 + atom 11 type 1 force = 0.00000152 0.00000063 0.00000076 + atom 12 type 1 force = -0.00000033 -0.00000132 -0.00000116 + atom 13 type 1 force = 0.00000036 0.00000039 0.00000048 + atom 14 type 1 force = -0.00000059 -0.00000101 -0.00000140 + atom 15 type 1 force = -0.00000048 -0.00000053 -0.00000184 + atom 16 type 1 force = 0.00000135 0.00000047 -0.00000006 + + Total force = 1.173715 Total SCF correction = 0.000006 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.40s CPU 0.49s WALL ( 1 calls) + electrons : 11.53s CPU 13.26s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.38s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 10.43s CPU 11.88s WALL ( 14 calls) + sum_band : 1.01s CPU 1.27s WALL ( 14 calls) + v_of_rho : 0.07s CPU 0.09s WALL ( 15 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) + + Called by c_bands: + init_us_2 : 0.19s CPU 0.21s WALL ( 420 calls) + init_us_2:cp : 0.19s CPU 0.21s WALL ( 420 calls) + cegterg : 9.95s CPU 11.39s WALL ( 196 calls) + + Called by *egterg: + cdiaghg : 0.90s CPU 0.92s WALL ( 908 calls) + h_psi : 7.80s CPU 9.27s WALL ( 922 calls) + g_psi : 0.02s CPU 0.02s WALL ( 712 calls) + + Called by h_psi: + h_psi:calbec : 0.85s CPU 0.93s WALL ( 922 calls) + vloc_psi : 5.85s CPU 7.22s WALL ( 922 calls) + add_vuspsi : 1.04s CPU 1.06s WALL ( 922 calls) + + General routines + calbec : 0.91s CPU 0.99s WALL ( 978 calls) + fft : 0.04s CPU 0.05s WALL ( 160 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 6.24s CPU 7.74s WALL ( 47390 calls) + + Parallel routines + + PWSCF : 12.09s CPU 13.95s WALL + + + This run was terminated on: 13:12:13 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-44/scf/pw2bgw.in b/1_data_prepare/data/disp-44/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-44/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-44/scf/pw2bgw.out b/1_data_prepare/data/disp-44/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..48f6c70c7cef4b805e258e3ee7e35fe78b9e5e86 --- /dev/null +++ b/1_data_prepare/data/disp-44/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:46:33 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 12934 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:46:33 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..3dce2eb28fbba631a76d39f9b39d488d19176a44 --- /dev/null +++ b/1_data_prepare/data/disp-46/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-8.891663649715179918e-02 9.829619224530899979e-01 1.718631398000835420e+00 2.712558668216554114e+00 1.757912197011711752e+00 2.842413095912965648e+00 3.728888495147917759e+00 4.430154363334103174e+00 -1.769489527919123617e-01 8.704178131049994382e-01 1.655650050786433791e+00 2.566196077988169844e+00 1.817570975328803407e+00 2.714279781046586404e+00 3.624580633050317413e+00 4.496542499347712329e+00 +1.972038226434587316e-02 1.018193254272216519e+00 1.682893770207774198e+00 2.754236759560603431e+00 1.214063937304885564e-02 7.631371173390449902e-01 1.784043986420950301e+00 2.660818663752351654e+00 1.906174694882047715e+00 2.640910444684225311e+00 3.603973810975873882e+00 4.473926490541408896e+00 1.785031821048883360e+00 2.819597846974855937e+00 3.463538161152290851e+00 4.577479279349955910e+00 +3.985773985493949040e-02 8.105424641333562885e-01 -1.872158871735100927e-02 8.856739175388012031e-01 1.716688566768102664e+00 2.690029244586277901e+00 1.768296876065714063e+00 2.785077876186732748e+00 1.669583426733616927e+00 2.722334259837773995e+00 1.945444768615928410e+00 2.622291424095851919e+00 3.515681045021964213e+00 4.443477693812944551e+00 3.490485087618287796e+00 4.487199065025141209e+00 diff --git a/1_data_prepare/data/disp-46/reconstruction/calc.py b/1_data_prepare/data/disp-46/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-46/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-46/reconstruction/hpro.log b/1_data_prepare/data/disp-46/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..6865b2dd00369aad8dd97ae20147f3d4c5c6175d --- /dev/null +++ b/1_data_prepare/data/disp-46/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1202 blocks + 10%|████ | 121/1202 [00:13<02:04, 8.68it/s] + 20%|████████ | 242/1202 [00:27<01:47, 8.96it/s] + 30%|████████████ | 363/1202 [00:43<01:44, 8.06it/s] + 40%|████████████████ | 484/1202 [00:57<01:26, 8.29it/s] + 50%|████████████████████▏ | 605/1202 [01:13<01:13, 8.08it/s] + 60%|████████████████████████▏ | 726/1202 [01:27<00:57, 8.32it/s] + 70%|████████████████████████████▏ | 847/1202 [01:43<00:44, 7.99it/s] + 81%|████████████████████████████████▏ | 968/1202 [02:02<00:31, 7.41it/s] + 91%|████████████████████████████████████▏ | 1089/1202 [02:22<00:16, 6.87it/s] +100%|████████████████████████████████████████| 1202/1202 [02:37<00:00, 7.64it/s] +Done, elapsed time: 157.4s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:41 + diff --git a/1_data_prepare/data/disp-46/scf/diamond.save/C.upf b/1_data_prepare/data/disp-46/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-46/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 +0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 +0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 +0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 +0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 +0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 +0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 +0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 +0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 +0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 +1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 +1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 +1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 +1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 +1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 +1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 +1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 +1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 +1.6800 1.6900 1.7000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.020815076915 -0.009641053960 -0.015286514460 + C 0.118555340131 0.108678319710 0.166892726851 + C 0.992366243826 1.002385203124 0.479429038284 + C 0.129990469509 0.118306115326 0.642153281914 + C -0.004076673800 0.485346247074 0.007480273290 + C 0.085611615700 0.668531710992 0.128332067459 + C -0.024747355309 0.520485195847 0.524899860934 + C 0.142380456582 0.638409528832 0.603573752966 + C 0.526031269528 -0.057967510682 0.008360290916 + C 0.629776688295 0.133423272900 0.110596299195 + C 0.545804391828 -0.000403559234 0.464561129138 + C 0.634990445690 0.100162743482 0.619264248285 + C 0.488245289175 0.497367564000 0.012184153548 + C 0.637622058124 0.608096387814 0.152845519331 + C 0.466700675337 0.511848550863 0.504294043859 + C 0.640333031673 0.617642597119 0.642952441353 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-46/scf/pw.out b/1_data_prepare/data/disp-46/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..0eccd5e5ab5f75af8d8bc370d494204ba04d0855 --- /dev/null +++ b/1_data_prepare/data/disp-46/scf/pw.out @@ -0,0 +1,547 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:12:30 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 9248 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( -0.0352529 0.0078186 0.0158025 ) + 2 C tau( 2) = ( 0.3897163 0.4036845 0.3213569 ) + 3 C tau( 3) = ( 2.0956018 2.0814328 2.8210045 ) + 4 C tau( 4) = ( 1.0754520 1.0919762 0.3511444 ) + 5 C tau( 5) = ( 0.6969619 0.0048134 0.6806180 ) + 6 C tau( 6) = ( 1.1269356 0.3025621 1.0665197 ) + 7 C tau( 7) = ( 1.4783977 0.7073225 0.7010792 ) + 8 C tau( 8) = ( 1.7564296 1.0549386 1.1042038 ) + 9 C tau( 9) = ( -0.0701552 0.7557438 0.6619421 ) + 10 C tau( 10) = ( 0.3450958 1.0470455 1.0793277 ) + 11 C tau( 11) = ( 0.6564179 1.4288726 0.7713133 ) + 12 C tau( 12) = ( 1.0174234 1.7737840 1.0396636 ) + 13 C tau( 13) = ( 0.7206149 0.7077141 1.3938671 ) + 14 C tau( 14) = ( 1.0761344 1.1178900 1.7617119 ) + 15 C tau( 15) = ( 1.4370426 1.3731939 1.3838776 ) + 16 C tau( 16) = ( 1.7827506 1.8148397 1.7790462 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.4 secs + + total energy = -191.86698535 Ry + estimated scf accuracy < 0.99131873 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.55E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.1 secs + + total energy = -191.95350736 Ry + estimated scf accuracy < 0.06021892 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.41E-05, avg # of iterations = 2.4 + + total cpu time spent up to now is 3.0 secs + + total energy = -191.97022974 Ry + estimated scf accuracy < 0.00994472 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.55E-05, avg # of iterations = 2.5 + + total cpu time spent up to now is 3.8 secs + + total energy = -191.97297112 Ry + estimated scf accuracy < 0.00021052 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.29E-07, avg # of iterations = 6.6 + + total cpu time spent up to now is 5.3 secs + + total energy = -191.97319309 Ry + estimated scf accuracy < 0.00017655 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.76E-07, avg # of iterations = 2.9 + + total cpu time spent up to now is 6.1 secs + + total energy = -191.97323504 Ry + estimated scf accuracy < 0.00000365 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.70E-09, avg # of iterations = 6.1 + + total cpu time spent up to now is 7.5 secs + + total energy = -191.97323668 Ry + estimated scf accuracy < 0.00000691 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.70E-09, avg # of iterations = 3.1 + + total cpu time spent up to now is 8.3 secs + + total energy = -191.97323743 Ry + estimated scf accuracy < 0.00000043 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.68E-10, avg # of iterations = 5.1 + + total cpu time spent up to now is 9.6 secs + + total energy = -191.97323769 Ry + estimated scf accuracy < 0.00000023 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.57E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 10.2 secs + + total energy = -191.97323767 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.82E-11, avg # of iterations = 4.8 + + total cpu time spent up to now is 11.3 secs + + total energy = -191.97323770 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.84E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 12.0 secs + + total energy = -191.97323770 Ry + estimated scf accuracy < 4.1E-09 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.45E-12, avg # of iterations = 4.8 + + total cpu time spent up to now is 13.0 secs + + total energy = -191.97323770 Ry + estimated scf accuracy < 6.0E-10 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.32E-13, avg # of iterations = 3.0 + + total cpu time spent up to now is 13.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.4435 -3.2969 -3.1020 -2.7660 -2.5389 -1.1847 -0.7114 -0.5678 + -0.0288 0.2607 0.4880 0.6776 1.0327 1.5065 1.5959 6.1038 + 6.7309 6.8147 7.0206 7.0817 7.2047 9.0976 9.5868 10.0001 + 10.3786 10.7803 10.9294 11.2132 11.8429 12.9378 13.7117 14.8814 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.7275 -5.4775 -3.3634 -3.0239 -2.7312 -1.9744 -1.2996 -1.0521 + 0.7394 0.9902 1.5522 2.8119 3.0359 3.5441 4.0876 4.8318 + 5.2760 5.5871 6.9621 7.2804 7.7554 7.8605 8.1191 8.6760 + 8.9419 9.7321 9.9245 10.2137 10.7075 11.3559 12.8574 13.5332 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.4913 -4.8673 -4.2015 -3.8227 -3.4323 -3.0371 0.0266 0.7164 + 0.9165 1.1815 2.2681 2.5497 2.9977 3.3367 4.8824 5.2356 + 5.5164 5.6247 6.3457 6.8144 7.3353 7.4977 7.8926 8.1468 + 8.6488 9.7132 9.9434 10.1590 10.7639 11.0038 11.7167 12.1167 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.7320 -5.7316 -5.4416 -3.7803 -3.1432 -1.2801 -0.9938 -0.4806 + 1.2327 1.8499 2.0521 3.7380 4.2419 4.4251 4.7937 5.1962 + 5.6506 5.8570 6.3567 6.4077 6.9728 7.1566 7.7413 7.9584 + 8.2913 8.7531 9.0020 9.5179 10.0972 10.2510 10.7376 12.9897 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.7407 -5.4475 -3.2280 -2.9243 -2.7202 -1.9312 -1.5113 -1.2370 + 0.7227 0.9921 1.3476 2.5211 2.7231 3.2104 4.1610 5.8289 + 5.9821 6.2568 6.7153 7.2728 7.5777 8.1641 8.3871 8.8335 + 8.9318 9.2494 9.6298 10.6193 10.7431 11.1638 12.0765 12.8677 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.7245 -5.4795 -3.4425 -2.9464 -2.6741 -1.8861 -1.5374 -0.9594 + 0.5816 1.1623 1.8289 2.3194 2.7417 3.7500 4.0504 5.0732 + 5.3094 5.8328 7.0448 7.3085 7.5472 7.7102 8.3372 8.7940 + 9.1649 9.4883 9.7234 10.3821 10.6955 11.8426 12.1229 13.3719 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.7415 -5.3990 -3.4914 -3.0479 -2.5915 -2.0298 -1.3928 -0.9533 + 0.6157 0.8519 1.8899 2.6584 2.9732 3.5644 3.9934 5.0114 + 5.2993 5.8826 6.9528 7.3889 7.5151 7.7866 8.1554 8.6713 + 9.0050 9.7293 9.8555 10.1418 10.7988 11.2562 12.7733 13.6673 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.4844 -4.9720 -3.9333 -3.8158 -3.4846 -3.2476 0.4183 0.5351 + 0.9026 1.0828 2.3334 2.6773 3.0386 3.2584 4.8544 5.1956 + 5.4880 5.5830 5.9318 7.0100 7.2720 7.4113 7.8163 8.2827 + 8.7380 9.3638 10.1461 10.4459 10.8792 11.0448 11.6648 12.3406 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.4937 -4.9066 -4.2079 -3.6736 -3.4632 -3.0878 -0.0873 0.5948 + 1.1632 1.2848 2.1871 2.5504 2.9088 3.5505 4.8727 5.0149 + 5.5572 5.7304 5.9878 6.7809 7.1655 7.4822 7.8605 8.3008 + 8.5934 9.5154 10.0772 10.6754 10.9101 11.2858 11.5057 12.4018 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.7172 -5.8198 -5.3831 -3.6285 -3.1913 -1.4419 -0.9788 -0.3077 + 0.9821 1.3668 2.5595 3.6749 3.8988 4.3942 5.1357 5.2706 + 5.4427 5.8166 6.4698 6.6522 7.0278 7.2316 7.9482 8.2477 + 8.6643 8.8460 9.2143 9.4608 9.5791 10.4665 10.8051 11.6409 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.7530 -5.7737 -5.3277 -3.5886 -3.4131 -1.4892 -0.7152 -0.2864 + 1.0478 1.1994 2.4252 3.8403 3.9455 4.3573 5.0364 5.2724 + 5.7917 5.9755 6.2879 6.4496 6.8723 7.2715 7.7708 8.2215 + 8.4415 8.9368 9.2140 9.4440 9.8645 10.3481 10.6545 12.2333 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.6665 -5.8445 -5.4765 -3.5113 -3.2839 -1.6639 -0.6684 -0.3072 + 1.1367 1.6398 2.2928 3.6358 4.1791 4.5393 4.8645 5.1251 + 5.3769 5.8792 6.1578 6.6248 7.0055 7.1013 7.6620 8.0709 + 8.4944 8.7420 8.9975 9.5637 9.9804 10.4901 10.7471 12.8372 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.7452 -5.6694 -5.5131 -3.5522 -3.2893 -1.5950 -0.5644 -0.4515 + 1.0644 1.2575 2.3982 3.8144 3.9971 4.4445 5.0713 5.2154 + 5.5419 5.8280 6.1552 6.6606 6.9584 7.3845 7.6554 8.1190 + 8.7209 8.9265 9.0695 9.5359 9.9242 10.1798 10.7042 12.4542 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.7122 -5.9063 -5.2099 -3.9616 -2.9333 -1.6867 -0.8438 -0.2725 + 1.2699 1.8207 2.1947 3.4890 3.7312 4.6316 5.0332 5.2563 + 5.5216 5.9449 6.2673 6.5111 6.9254 7.2176 7.6047 7.9470 + 8.4073 8.8132 9.1637 9.4318 9.9447 10.4354 11.1410 12.6675 + + highest occupied level (ev): 14.8814 + +! total energy = -191.97323770 Ry + estimated scf accuracy < 4.6E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 62.72805862 Ry + hartree contribution = 16.94258312 Ry + xc contribution = -69.60249548 Ry + ewald contribution = -202.04138396 Ry + + convergence has been achieved in 14 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.26348608 -0.10188575 0.04844971 + atom 2 type 1 force = -0.34258686 -0.26649569 0.30739762 + atom 3 type 1 force = 0.27121136 0.33025488 -0.09855795 + atom 4 type 1 force = -0.10809200 -0.13919161 0.14787055 + atom 5 type 1 force = 0.07199846 0.08257820 0.10548944 + atom 6 type 1 force = -0.29249749 0.28168384 -0.18432528 + atom 7 type 1 force = -0.26936872 0.07922721 0.06989266 + atom 8 type 1 force = 0.18495654 -0.08982962 -0.29108039 + atom 9 type 1 force = 0.25744882 -0.17099957 0.19124349 + atom 10 type 1 force = -0.08234771 0.02243257 -0.03921308 + atom 11 type 1 force = 0.11894292 -0.05060903 -0.26331130 + atom 12 type 1 force = 0.14217966 -0.00741050 0.02959431 + atom 13 type 1 force = 0.02006829 -0.01690846 0.03903697 + atom 14 type 1 force = -0.14345395 -0.10792468 -0.11921079 + atom 15 type 1 force = -0.17417707 0.35486073 0.16654599 + atom 16 type 1 force = 0.08223165 -0.19978252 -0.10982194 + The non-local contrib. to forces + atom 1 type 1 force = 0.17935545 -0.06390836 -0.02609266 + atom 2 type 1 force = -0.22435514 -0.20056002 0.17738974 + atom 3 type 1 force = 0.11529050 0.24483011 -0.04348070 + atom 4 type 1 force = -0.02158011 -0.09879584 0.04790295 + atom 5 type 1 force = 0.11450373 0.04483617 0.06157255 + atom 6 type 1 force = -0.23958300 0.23038850 -0.06688581 + atom 7 type 1 force = -0.19994666 0.02129159 0.07723743 + atom 8 type 1 force = 0.12111478 -0.02885672 -0.24127622 + atom 9 type 1 force = 0.21574502 -0.13999078 0.15208782 + atom 10 type 1 force = -0.00507149 0.08416002 -0.06057285 + atom 11 type 1 force = 0.13899089 -0.01193785 -0.21989489 + atom 12 type 1 force = 0.06783799 0.01693890 0.04962211 + atom 13 type 1 force = -0.06716812 0.01375916 0.05666830 + atom 14 type 1 force = -0.08301092 -0.14840210 -0.06493180 + atom 15 type 1 force = -0.12482938 0.20715628 0.12429898 + atom 16 type 1 force = 0.02872692 -0.15529811 -0.02462603 + The ionic contribution to forces + atom 1 type 1 force = 0.63139235 -0.51831209 1.18868940 + atom 2 type 1 force = -1.07654660 -0.60827697 2.35241890 + atom 3 type 1 force = 1.90429264 1.33325608 0.25016911 + atom 4 type 1 force = -0.91656746 -0.76722813 1.03748446 + atom 5 type 1 force = -1.01516136 0.64675710 0.84940715 + atom 6 type 1 force = -1.45401253 1.02764846 -1.23633318 + atom 7 type 1 force = -1.70777020 0.80586784 -0.28144231 + atom 8 type 1 force = 0.89472938 0.80708593 -0.77529371 + atom 9 type 1 force = 0.96246484 -1.35191792 0.98109516 + atom 10 type 1 force = -0.46589768 -1.44290633 -0.06983261 + atom 11 type 1 force = 0.26714838 -1.16544856 -1.21220198 + atom 12 type 1 force = 2.27343691 0.05573505 0.05935331 + atom 13 type 1 force = 0.39852802 -0.57167388 -0.81145399 + atom 14 type 1 force = -0.69397788 0.53381090 -0.55182886 + atom 15 type 1 force = -0.09431322 2.14200952 -0.14063779 + atom 16 type 1 force = 0.09225441 -0.92640701 -1.63959306 + The local contribution to forces + atom 1 type 1 force = -0.53023702 0.47635566 -1.10880774 + atom 2 type 1 force = 0.93901364 0.52883375 -2.20414177 + atom 3 type 1 force = -1.73320863 -1.22901392 -0.31146963 + atom 4 type 1 force = 0.82273904 0.71753115 -0.92987453 + atom 5 type 1 force = 0.97188133 -0.60645632 -0.79842865 + atom 6 type 1 force = 1.38597479 -0.96038038 1.10702452 + atom 7 type 1 force = 1.62230732 -0.74262949 0.28037791 + atom 8 type 1 force = -0.81773404 -0.87039892 0.71050638 + atom 9 type 1 force = -0.90740073 1.30784886 -0.93134709 + atom 10 type 1 force = 0.38289145 1.38005946 0.08952076 + atom 11 type 1 force = -0.28355658 1.12234229 1.15386305 + atom 12 type 1 force = -2.18534417 -0.07805174 -0.07643363 + atom 13 type 1 force = -0.30819801 0.53988456 0.79438491 + atom 14 type 1 force = 0.62485598 -0.49489544 0.48978537 + atom 15 type 1 force = 0.03687091 -1.97386658 0.18969141 + atom 16 type 1 force = -0.03529066 0.86808336 1.54576408 + The core correction contribution to forces + atom 1 type 1 force = -0.01702616 0.00397498 -0.00533623 + atom 2 type 1 force = 0.01930150 0.01350533 -0.01826508 + atom 3 type 1 force = -0.01515948 -0.01881630 0.00622438 + atom 4 type 1 force = 0.00731799 0.00930100 -0.00764177 + atom 5 type 1 force = 0.00077330 -0.00255872 -0.00706122 + atom 6 type 1 force = 0.01511978 -0.01597304 0.01186850 + atom 7 type 1 force = 0.01603927 -0.00530013 -0.00628382 + atom 8 type 1 force = -0.01315372 0.00234382 0.01498109 + atom 9 type 1 force = -0.01336038 0.01305896 -0.01059001 + atom 10 type 1 force = 0.00572978 0.00111602 0.00167321 + atom 11 type 1 force = -0.00363730 0.00443350 0.01492161 + atom 12 type 1 force = -0.01374730 -0.00203261 -0.00294804 + atom 13 type 1 force = -0.00309574 0.00112179 -0.00056257 + atom 14 type 1 force = 0.00867691 0.00156201 0.00776545 + atom 15 type 1 force = 0.00809451 -0.02043605 -0.00680800 + atom 16 type 1 force = -0.00345894 0.01384096 0.00863001 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000144 0.00000406 -0.00000301 + atom 2 type 1 force = -0.00000028 0.00000222 -0.00000412 + atom 3 type 1 force = -0.00000368 -0.00000109 -0.00000107 + atom 4 type 1 force = -0.00000148 0.00000022 -0.00000050 + atom 5 type 1 force = 0.00000144 -0.00000004 -0.00000034 + atom 6 type 1 force = 0.00000345 0.00000031 0.00000074 + atom 7 type 1 force = 0.00000152 -0.00000260 0.00000350 + atom 8 type 1 force = 0.00000012 -0.00000374 0.00000212 + atom 9 type 1 force = 0.00000004 0.00000131 -0.00000234 + atom 10 type 1 force = 0.00000020 0.00000340 -0.00000155 + atom 11 type 1 force = -0.00000249 0.00000160 0.00000096 + atom 12 type 1 force = -0.00000379 -0.00000011 0.00000060 + atom 13 type 1 force = 0.00000213 -0.00000009 0.00000036 + atom 14 type 1 force = 0.00000195 -0.00000006 -0.00000092 + atom 15 type 1 force = 0.00000009 -0.00000244 0.00000143 + atom 16 type 1 force = -0.00000009 -0.00000173 0.00000311 + + Total force = 1.257983 Total SCF correction = 0.000014 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.41s CPU 0.49s WALL ( 1 calls) + electrons : 11.59s CPU 13.22s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.37s CPU 0.46s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 10.44s CPU 11.85s WALL ( 14 calls) + sum_band : 1.06s CPU 1.25s WALL ( 14 calls) + v_of_rho : 0.08s CPU 0.09s WALL ( 15 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) + + Called by c_bands: + init_us_2 : 0.19s CPU 0.21s WALL ( 420 calls) + init_us_2:cp : 0.19s CPU 0.21s WALL ( 420 calls) + cegterg : 9.97s CPU 11.36s WALL ( 196 calls) + + Called by *egterg: + cdiaghg : 0.90s CPU 0.91s WALL ( 885 calls) + h_psi : 7.85s CPU 9.28s WALL ( 899 calls) + g_psi : 0.02s CPU 0.03s WALL ( 689 calls) + + Called by h_psi: + h_psi:calbec : 0.85s CPU 0.93s WALL ( 899 calls) + vloc_psi : 5.93s CPU 7.26s WALL ( 899 calls) + add_vuspsi : 1.01s CPU 1.03s WALL ( 899 calls) + + General routines + calbec : 0.91s CPU 0.98s WALL ( 955 calls) + fft : 0.04s CPU 0.05s WALL ( 160 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 6.35s CPU 7.77s WALL ( 48110 calls) + + Parallel routines + + PWSCF : 12.16s CPU 13.92s WALL + + + This run was terminated on: 13:12:44 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-46/scf/pw2bgw.in b/1_data_prepare/data/disp-46/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-46/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-46/scf/pw2bgw.out b/1_data_prepare/data/disp-46/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..6a25926e5e4b14e2ef4e14d81d09bd5d69a8bde8 --- /dev/null +++ b/1_data_prepare/data/disp-46/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:46:54 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 12990 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:46:54 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..f5d81c364c0feefdb96f20fc968fde8378c65175 --- /dev/null +++ b/1_data_prepare/data/disp-49/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +1.596533990805593661e-01 8.770942699407731080e-01 1.757846588827620904e+00 2.715069445385889235e+00 1.850615238848892785e+00 2.587237659701780768e+00 3.603621826981706189e+00 4.512249329555226396e+00 5.564302057014144237e-02 8.860220592854163302e-01 1.854730651891221438e+00 2.679231893256475150e+00 1.839406272437883016e+00 2.633167210898437638e+00 3.528693001255860828e+00 4.427388985968279123e+00 +2.487934843214100467e-01 9.345104512784849771e-01 1.927116907234567966e+00 2.728523938414015859e+00 -4.938025489161434328e-02 9.269100978545633529e-01 1.917459393436418580e+00 2.587913928247941975e+00 1.851428167675829073e+00 2.553820098631303104e+00 3.613016398971953258e+00 4.459315049831709565e+00 1.817177834386211277e+00 2.502982564806423227e+00 3.497977936634676599e+00 4.543544907809712541e+00 +4.853784470268725920e-02 9.627624334511377668e-01 1.840566072249849236e-02 9.254769282564478949e-01 1.738835858569672821e+00 2.737564918524207247e+00 1.783052317350060978e+00 2.644282022106911434e+00 1.759982643059099905e+00 2.646687662240241323e+00 1.823553256540058509e+00 2.622424307159051171e+00 3.606361505528647537e+00 4.546522214025219277e+00 3.622478310632295528e+00 4.508110473076008873e+00 diff --git a/1_data_prepare/data/disp-49/reconstruction/calc.py b/1_data_prepare/data/disp-49/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-49/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-49/reconstruction/hpro.log b/1_data_prepare/data/disp-49/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..433d79d9c205cbc901f1e2d5f11adf3db41d667f --- /dev/null +++ b/1_data_prepare/data/disp-49/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1199 blocks + 10%|████ | 120/1199 [00:16<02:27, 7.32it/s] + 20%|████████ | 240/1199 [00:32<02:11, 7.28it/s] + 30%|████████████ | 360/1199 [00:47<01:47, 7.79it/s] + 40%|████████████████ | 480/1199 [01:03<01:34, 7.59it/s] + 50%|████████████████████ | 600/1199 [01:19<01:18, 7.59it/s] + 60%|████████████████████████ | 720/1199 [01:34<01:01, 7.74it/s] + 70%|████████████████████████████ | 840/1199 [01:49<00:46, 7.71it/s] + 80%|████████████████████████████████ | 960/1199 [02:04<00:30, 7.80it/s] + 90%|████████████████████████████████████ | 1080/1199 [02:21<00:15, 7.62it/s] +100%|████████████████████████████████████████| 1199/1199 [02:35<00:00, 7.73it/s] +Done, elapsed time: 155.2s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:38 + diff --git a/1_data_prepare/data/disp-49/scf/diamond.save/C.upf b/1_data_prepare/data/disp-49/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-49/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 +0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 +0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 +0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 +0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 +0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 +0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 +0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 +0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 +0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 +1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 +1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 +1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 +1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 +1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 +1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 +1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 +1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 +1.6800 1.6900 1.7000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.019298840767 -0.005691370979 0.050449823231 + C 0.143002329050 0.126905838617 0.118985462337 + C 1.026307258095 0.978852725290 0.513955401975 + C 0.131613599928 0.127841664678 0.633321622994 + C -0.022590360986 0.510068875055 0.008746723497 + C 0.151000470615 0.616469369665 0.108856579693 + C 0.013581424708 0.486293068842 0.523973774245 + C 0.100917664881 0.640400536353 0.624597874762 + C 0.498425538610 -0.005018573601 0.020617962613 + C 0.604777923234 0.137214693513 0.111179492036 + C 0.502080040078 0.009148795837 0.510820549013 + C 0.617116269492 0.118074173132 0.633042141691 + C 0.502401607762 0.508633297716 0.007039893654 + C 0.619054887968 0.655551845124 0.082650345116 + C 0.503471159001 0.512082054611 0.477178669672 + C 0.648201065024 0.615637027481 0.625570987323 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-49/scf/pw.out b/1_data_prepare/data/disp-49/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..de8d8c693e440647d9b6e2d72b2502430af579a1 --- /dev/null +++ b/1_data_prepare/data/disp-49/scf/pw.out @@ -0,0 +1,547 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:13:17 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 9106 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0632980 0.0986395 0.0192439 ) + 2 C tau( 2) = ( 0.3477428 0.3705067 0.3817078 ) + 3 C tau( 3) = ( 2.1111495 2.1782603 2.8357244 ) + 4 C tau( 4) = ( 1.0764474 1.0817818 0.3669252 ) + 5 C tau( 5) = ( 0.7337161 -0.0195779 0.6893987 ) + 6 C tau( 6) = ( 1.0257658 0.3674934 1.0853663 ) + 7 C tau( 7) = ( 1.4287331 0.7602179 0.7069293 ) + 8 C tau( 8) = ( 1.7889779 1.0260339 1.0483823 ) + 9 C tau( 9) = ( 0.0220609 0.7340384 0.6977828 ) + 10 C tau( 10) = ( 0.3512824 1.0125167 1.0493360 ) + 11 C tau( 11) = ( 0.7353477 1.4324577 0.7229868 ) + 12 C tau( 12) = ( 1.0622389 1.7679910 1.0397163 ) + 13 C tau( 13) = ( 0.7292720 0.7204591 1.4298193 ) + 14 C tau( 14) = ( 1.0439755 0.9923611 1.8025661 ) + 15 C tau( 15) = ( 1.3990259 1.3868483 1.4362091 ) + 16 C tau( 16) = ( 1.7553332 1.8013857 1.7873370 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.4 secs + + total energy = -191.97665989 Ry + estimated scf accuracy < 0.93455746 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.46E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.1 secs + + total energy = -192.05365644 Ry + estimated scf accuracy < 0.04697217 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.34E-05, avg # of iterations = 2.5 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.06784777 Ry + estimated scf accuracy < 0.00536383 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.38E-06, avg # of iterations = 3.2 + + total cpu time spent up to now is 3.8 secs + + total energy = -192.06991829 Ry + estimated scf accuracy < 0.00029439 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.60E-07, avg # of iterations = 5.1 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.07011255 Ry + estimated scf accuracy < 0.00003954 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.18E-08, avg # of iterations = 3.9 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.07012859 Ry + estimated scf accuracy < 0.00000221 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.45E-09, avg # of iterations = 5.1 + + total cpu time spent up to now is 7.2 secs + + total energy = -192.07013001 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.44E-10, avg # of iterations = 2.9 + + total cpu time spent up to now is 8.1 secs + + total energy = -192.07013011 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.80E-11, avg # of iterations = 5.3 + + total cpu time spent up to now is 9.2 secs + + total energy = -192.07013014 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.17E-11, avg # of iterations = 2.1 + + total cpu time spent up to now is 10.0 secs + + total energy = -192.07013014 Ry + estimated scf accuracy < 2.3E-09 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.58E-12, avg # of iterations = 5.6 + + total cpu time spent up to now is 11.2 secs + + total energy = -192.07013014 Ry + estimated scf accuracy < 1.9E-09 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.96E-12, avg # of iterations = 2.3 + + total cpu time spent up to now is 11.9 secs + + total energy = -192.07013014 Ry + estimated scf accuracy < 1.9E-10 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.95E-13, avg # of iterations = 5.9 + + total cpu time spent up to now is 13.2 secs + + total energy = -192.07013014 Ry + estimated scf accuracy < 3.0E-10 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.95E-13, avg # of iterations = 3.1 + + total cpu time spent up to now is 14.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.4013 -3.3619 -3.0155 -2.5135 -2.2100 -1.0758 -0.5412 -0.1165 + 0.0404 0.1839 0.3258 0.7080 0.7808 1.4046 1.6156 6.1034 + 6.5257 6.8327 7.2021 7.3627 7.4608 8.6168 9.7222 9.8562 + 10.3156 10.9936 11.2743 11.7844 12.0931 12.4597 13.7391 15.0563 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.6933 -5.4046 -3.1360 -2.7173 -2.4778 -1.8855 -1.6565 -0.9673 + 0.6071 1.1154 1.4268 2.4276 2.8859 3.2563 4.3096 5.8621 + 6.0684 6.4479 6.6690 7.1567 7.4300 8.1248 8.5964 8.8842 + 9.1069 9.2880 9.5643 10.2251 10.7478 11.7647 11.9919 13.0458 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.4297 -4.9434 -4.1999 -3.6556 -3.2708 -2.7460 0.4137 0.7076 + 0.9364 1.3917 1.8726 2.6608 3.1480 3.5765 4.6302 4.9882 + 5.5615 5.8474 6.1656 6.4307 7.3957 7.6715 8.0177 8.3710 + 8.6303 9.7312 9.9528 10.5411 10.9752 11.2399 11.6482 12.3942 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.6532 -5.7358 -5.4153 -3.5524 -2.9885 -1.3294 -0.5770 -0.1384 + 0.8045 1.4509 2.4619 3.4909 3.9725 4.4763 5.1637 5.4084 + 5.8242 5.9091 6.2662 6.5046 7.0686 7.4252 7.7599 8.0883 + 8.6545 8.8753 9.1834 9.5753 9.9672 10.2717 11.1418 12.0133 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.7150 -5.3450 -3.2271 -2.9385 -2.4034 -1.8137 -1.6019 -1.1304 + 0.8815 1.3625 1.8092 2.7997 3.2227 3.6964 4.0355 4.7381 + 4.9898 5.4434 6.7740 7.3552 7.6934 7.9531 8.0844 8.3510 + 9.2448 9.5139 10.1027 10.3672 11.1484 11.8394 12.5888 13.6420 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.6737 -5.5028 -3.0935 -2.7664 -2.4682 -1.8464 -1.4864 -1.1283 + 0.7366 1.1856 1.5127 2.5736 3.1257 3.3847 4.0787 5.1888 + 5.5467 5.9415 6.8192 7.6234 7.8067 8.0454 8.1302 8.3264 + 9.1547 9.7250 9.8721 10.4177 10.5368 11.6571 12.3607 13.7050 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.6758 -5.4904 -3.2039 -2.8904 -2.4538 -1.7750 -1.2275 -0.9677 + 0.4626 1.0982 1.7102 2.6594 2.9507 3.4464 4.1323 5.0052 + 5.3128 5.8833 6.8755 7.3714 7.8131 7.8463 8.1722 8.7552 + 9.3292 9.7913 9.9131 10.2946 10.6346 11.8210 12.3315 13.7721 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.4781 -4.6921 -3.9444 -3.7038 -3.6315 -2.8910 0.2968 0.5397 + 0.8518 1.6072 2.2077 2.5378 3.0594 3.4726 5.0426 5.2312 + 5.6222 5.8767 6.2160 6.9284 7.2077 7.3498 7.9438 8.3708 + 8.5914 8.7838 10.0420 10.6999 10.9781 11.2631 11.6355 12.2651 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.4525 -4.7308 -4.3499 -3.6701 -3.2471 -2.8449 0.3110 0.7350 + 1.1516 1.3940 1.9378 2.5542 3.2520 3.4087 4.6846 4.9406 + 5.5062 5.7112 6.2210 6.5574 7.4488 7.6971 7.9353 8.0841 + 8.7577 9.7041 10.1489 10.6432 10.9903 11.1598 11.7315 12.4013 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.6937 -5.7291 -5.3412 -3.4069 -3.2753 -1.1715 -0.8257 -0.2529 + 1.3249 1.8924 2.2029 3.2675 4.4618 4.7892 4.9398 5.1402 + 5.5162 5.7257 5.9733 6.3623 7.0228 7.4559 7.7339 7.9692 + 8.3799 8.9569 9.1632 9.6237 9.9134 10.5142 10.8434 13.0360 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.7383 -5.8477 -5.0269 -3.6211 -3.1495 -1.4778 -0.7200 -0.2774 + 1.4766 2.0043 2.2226 3.4017 4.2543 4.3850 4.9515 5.2235 + 5.6548 5.9181 6.2627 6.4528 6.9622 7.3110 7.4134 8.0828 + 8.5265 8.7876 9.0931 9.4137 10.0184 10.4541 10.8324 13.2187 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.6800 -5.9426 -5.0044 -3.5600 -3.1337 -1.3132 -0.8066 -0.3493 + 0.9082 1.5395 2.7094 3.6719 3.9195 4.3511 5.1997 5.6059 + 5.6972 6.2480 6.3727 6.6214 6.9344 7.3372 7.5428 8.1032 + 8.4163 8.8772 9.0533 9.6308 9.8579 10.5546 11.0870 11.6140 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.7733 -5.6318 -5.2134 -3.6548 -3.2236 -1.0749 -0.8070 -0.3196 + 1.2728 1.6597 2.1803 3.5734 4.4035 4.5981 4.9067 5.1502 + 5.5361 5.7615 6.1673 6.6928 7.1256 7.4375 7.6570 8.0794 + 8.4857 8.9451 9.1348 9.4113 9.8034 10.5153 11.1321 12.4180 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.5896 -5.9655 -5.2669 -3.5000 -2.9686 -1.3663 -0.8029 -0.1113 + 0.9403 1.9123 2.4061 3.3385 4.0524 4.6347 4.8437 5.3972 + 5.5336 5.9183 6.1633 6.5277 6.8979 7.4999 7.6837 8.1521 + 8.4255 8.7619 9.3813 9.4297 9.9928 10.6220 11.0485 12.6356 + + highest occupied level (ev): 15.0563 + +! total energy = -192.07013014 Ry + estimated scf accuracy < 2.3E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 63.93146120 Ry + hartree contribution = 16.41447399 Ry + xc contribution = -69.50530036 Ry + ewald contribution = -202.91076497 Ry + + convergence has been achieved in 14 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.29918057 -0.35488122 -0.17454666 + atom 2 type 1 force = 0.22781108 0.07949944 -0.03075582 + atom 3 type 1 force = 0.16578534 -0.19570350 0.03630567 + atom 4 type 1 force = -0.00295584 0.11885749 -0.04916628 + atom 5 type 1 force = -0.09706314 0.07000133 0.15511390 + atom 6 type 1 force = 0.23451381 -0.02727392 -0.07795464 + atom 7 type 1 force = -0.09695914 -0.19252089 -0.02435457 + atom 8 type 1 force = -0.08116161 0.26429347 0.07754059 + atom 9 type 1 force = -0.08666828 -0.21928211 0.12171083 + atom 10 type 1 force = 0.15192924 0.35202748 0.13913853 + atom 11 type 1 force = -0.12947875 -0.05945884 -0.08598886 + atom 12 type 1 force = 0.04616974 0.01325121 0.20498845 + atom 13 type 1 force = -0.22613992 -0.14827315 -0.06296121 + atom 14 type 1 force = 0.11522729 0.33666147 -0.12909236 + atom 15 type 1 force = 0.05943090 0.11437277 -0.06306545 + atom 16 type 1 force = 0.01873986 -0.15157102 -0.03691211 + The non-local contrib. to forces + atom 1 type 1 force = -0.22499476 -0.28683148 -0.06681122 + atom 2 type 1 force = 0.14165026 0.04437570 -0.06116936 + atom 3 type 1 force = 0.10775349 -0.14059778 -0.00890025 + atom 4 type 1 force = -0.03826711 0.02625626 -0.00424578 + atom 5 type 1 force = -0.07768082 0.06030547 0.11535848 + atom 6 type 1 force = 0.18064092 -0.01828815 -0.04754405 + atom 7 type 1 force = -0.01680279 -0.13503188 -0.01599293 + atom 8 type 1 force = -0.06508113 0.19487695 0.06986430 + atom 9 type 1 force = -0.07786312 -0.16345319 0.08107114 + atom 10 type 1 force = 0.09286640 0.24526035 0.08151663 + atom 11 type 1 force = -0.08096407 -0.02343046 -0.05091477 + atom 12 type 1 force = 0.03469685 -0.00441192 0.12396644 + atom 13 type 1 force = -0.13938637 -0.08389010 -0.03136428 + atom 14 type 1 force = 0.09889944 0.28332405 -0.10528441 + atom 15 type 1 force = 0.04348231 0.10628577 -0.04252051 + atom 16 type 1 force = 0.03449198 -0.10672471 -0.03363931 + The ionic contribution to forces + atom 1 type 1 force = -0.33639470 -1.45048468 -1.63643346 + atom 2 type 1 force = 1.63305336 -0.08233884 0.67063437 + atom 3 type 1 force = 1.14168986 -0.54593744 0.67769179 + atom 4 type 1 force = 0.15246835 0.04105060 -1.10195640 + atom 5 type 1 force = 0.34759457 0.94811869 0.10030933 + atom 6 type 1 force = 0.24041832 -0.87022713 -0.99124667 + atom 7 type 1 force = -1.05250455 -0.89669476 -0.17192993 + atom 8 type 1 force = -0.08010997 1.16570566 0.33145281 + atom 9 type 1 force = 0.13663646 0.07018522 0.82625507 + atom 10 type 1 force = -0.15744803 1.04233513 0.81268730 + atom 11 type 1 force = -1.12150854 -0.47270146 -0.05619418 + atom 12 type 1 force = 0.50418524 0.32908950 1.48838543 + atom 13 type 1 force = -0.95493842 0.01143653 -0.60010940 + atom 14 type 1 force = 0.16489040 1.07389117 -0.07233190 + atom 15 type 1 force = 0.10366209 0.64365737 0.17169662 + atom 16 type 1 force = -0.72169445 -1.00708556 -0.44891076 + The local contribution to forces + atom 1 type 1 force = 0.25005262 1.36348230 1.51651246 + atom 2 type 1 force = -1.53165331 0.12171628 -0.63516276 + atom 3 type 1 force = -1.07502648 0.48067564 -0.62824085 + atom 4 type 1 force = -0.11745119 0.05439274 1.05119210 + atom 5 type 1 force = -0.36987043 -0.93252477 -0.05654725 + atom 6 type 1 force = -0.17767382 0.85694074 0.95404856 + atom 7 type 1 force = 0.96595739 0.82982344 0.16426772 + atom 8 type 1 force = 0.06095484 -1.08200380 -0.32129876 + atom 9 type 1 force = -0.14983086 -0.13403537 -0.78153053 + atom 10 type 1 force = 0.22123452 -0.92060637 -0.74669978 + atom 11 type 1 force = 1.06267027 0.43257350 0.01775436 + atom 12 type 1 force = -0.48744263 -0.30646758 -1.39688634 + atom 13 type 1 force = 0.85823172 -0.07753826 0.56579996 + atom 14 type 1 force = -0.14421698 -1.00737350 0.04488513 + atom 15 type 1 force = -0.08581158 -0.63158836 -0.19331782 + atom 16 type 1 force = 0.70688437 0.95439310 0.44249351 + The core correction contribution to forces + atom 1 type 1 force = 0.01215669 0.01895294 0.01218552 + atom 2 type 1 force = -0.01523925 -0.00425448 -0.00505835 + atom 3 type 1 force = -0.00863181 0.01015575 -0.00424498 + atom 4 type 1 force = 0.00029404 -0.00284155 0.00584425 + atom 5 type 1 force = 0.00289355 -0.00589778 -0.00400721 + atom 6 type 1 force = -0.00887161 0.00430043 0.00678765 + atom 7 type 1 force = 0.00639072 0.00938243 -0.00069902 + atom 8 type 1 force = 0.00307429 -0.01428464 -0.00247764 + atom 9 type 1 force = 0.00438909 0.00802101 -0.00408535 + atom 10 type 1 force = -0.00472324 -0.01496107 -0.00836560 + atom 11 type 1 force = 0.01032365 0.00409978 0.00336605 + atom 12 type 1 force = -0.00526980 -0.00495995 -0.01047687 + atom 13 type 1 force = 0.00995355 0.00171899 0.00271260 + atom 14 type 1 force = -0.00434555 -0.01317916 0.00363817 + atom 15 type 1 force = -0.00190236 -0.00398225 0.00107629 + atom 16 type 1 force = -0.00094204 0.00784550 0.00314429 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000041 -0.00000027 0.00000005 + atom 2 type 1 force = 0.00000003 0.00000081 0.00000029 + atom 3 type 1 force = 0.00000029 0.00000036 -0.00000004 + atom 4 type 1 force = 0.00000009 -0.00000052 -0.00000044 + atom 5 type 1 force = 0.00000000 -0.00000024 0.00000055 + atom 6 type 1 force = 0.00000002 0.00000021 -0.00000011 + atom 7 type 1 force = 0.00000010 -0.00000007 -0.00000041 + atom 8 type 1 force = 0.00000037 -0.00000067 -0.00000011 + atom 9 type 1 force = 0.00000017 0.00000026 0.00000051 + atom 10 type 1 force = -0.00000039 -0.00000052 -0.00000001 + atom 11 type 1 force = -0.00000004 -0.00000017 -0.00000031 + atom 12 type 1 force = 0.00000009 0.00000121 -0.00000020 + atom 13 type 1 force = -0.00000038 -0.00000028 -0.00000009 + atom 14 type 1 force = -0.00000001 -0.00000107 0.00000065 + atom 15 type 1 force = 0.00000046 0.00000027 -0.00000003 + atom 16 type 1 force = 0.00000001 0.00000069 0.00000017 + + Total force = 1.092195 Total SCF correction = 0.000003 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.41s CPU 0.48s WALL ( 1 calls) + electrons : 11.74s CPU 13.48s WALL ( 1 calls) + forces : 0.11s CPU 0.11s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.38s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 10.62s CPU 12.10s WALL ( 14 calls) + sum_band : 1.03s CPU 1.27s WALL ( 14 calls) + v_of_rho : 0.07s CPU 0.08s WALL ( 15 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) + + Called by c_bands: + init_us_2 : 0.17s CPU 0.19s WALL ( 420 calls) + init_us_2:cp : 0.17s CPU 0.19s WALL ( 420 calls) + cegterg : 10.16s CPU 11.63s WALL ( 196 calls) + + Called by *egterg: + cdiaghg : 0.92s CPU 0.94s WALL ( 909 calls) + h_psi : 7.98s CPU 9.46s WALL ( 923 calls) + g_psi : 0.03s CPU 0.03s WALL ( 713 calls) + + Called by h_psi: + h_psi:calbec : 0.86s CPU 0.94s WALL ( 923 calls) + vloc_psi : 6.04s CPU 7.42s WALL ( 923 calls) + add_vuspsi : 1.01s CPU 1.03s WALL ( 923 calls) + + General routines + calbec : 0.91s CPU 0.99s WALL ( 979 calls) + fft : 0.04s CPU 0.05s WALL ( 160 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 6.45s CPU 7.96s WALL ( 48630 calls) + + Parallel routines + + PWSCF : 12.31s CPU 14.16s WALL + + + This run was terminated on: 13:13:31 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-49/scf/pw2bgw.in b/1_data_prepare/data/disp-49/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-49/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-49/scf/pw2bgw.out b/1_data_prepare/data/disp-49/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..0ad0aed2bf41a2d56cad2a50218c96043a07e055 --- /dev/null +++ b/1_data_prepare/data/disp-49/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:47:26 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 12869 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.01s WALL ( 1 calls) + + PW2BGW : 0.07s CPU 0.08s WALL + + + This run was terminated on: 11:47:26 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=