diff --git a/1_data_prepare/data/disp-13/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-13/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-13/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-13/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-13/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-13/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-13/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-13/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-13/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-13/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-13/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-13/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-13/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-13/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-13/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-13/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-13/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..74a3056b7c36d7224c4b6f42d33aa477337b1bfb --- /dev/null +++ b/1_data_prepare/data/disp-13/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +2.356145582800904352e-03 9.031875398520866627e-01 1.789827817515992514e+00 2.677732204148573825e+00 1.791803357018666221e+00 2.670473423819368808e+00 3.577375397149582970e+00 4.448962359990385806e+00 7.569886160966330171e-03 9.053063780080145007e-01 1.775762106871220380e+00 2.690210441391026830e+00 1.786299685119733249e+00 2.676542210102532238e+00 3.571810090026827922e+00 4.463464680712645460e+00 +7.708651934829391372e-03 8.951349635025124263e-01 1.806206927421983188e+00 2.670656389296097277e+00 -8.560838250588212808e-03 8.965397976837573557e-01 1.778399834868861440e+00 2.670807065689590587e+00 1.774278345620387221e+00 2.679384347314355708e+00 3.554553450687433447e+00 4.465293653704954124e+00 1.772245108391043766e+00 2.676343946230089976e+00 3.569238837953800036e+00 4.477570242095412212e+00 +-1.478586244739448115e-02 8.875971202910806213e-01 1.818662550280387633e-03 8.832515557410896001e-01 1.784215661229782368e+00 2.678586619336384089e+00 1.780801249505457928e+00 2.679023003212566145e+00 1.792196058053849406e+00 2.694017956397557700e+00 1.765712796379397709e+00 2.674694151577106105e+00 3.591457517492484985e+00 4.466007663376138304e+00 3.559095253164444639e+00 4.472204197594396469e+00 diff --git a/1_data_prepare/data/disp-13/reconstruction/calc.py b/1_data_prepare/data/disp-13/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-13/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-13/reconstruction/hpro.log b/1_data_prepare/data/disp-13/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..a4fbf12bc59d71e7b9ab12bc1b9624854f35e01e --- /dev/null +++ b/1_data_prepare/data/disp-13/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<02:46, 6.38it/s] + 20%|████████ | 238/1184 [00:31<02:03, 7.68it/s] + 30%|████████████ | 357/1184 [00:47<01:46, 7.73it/s] + 40%|████████████████ | 476/1184 [01:03<01:33, 7.57it/s] + 50%|████████████████████ | 595/1184 [01:21<01:21, 7.24it/s] + 60%|████████████████████████ | 714/1184 [01:35<01:02, 7.49it/s] + 70%|████████████████████████████▏ | 833/1184 [01:53<00:48, 7.20it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:10<00:32, 7.16it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:24<00:15, 7.51it/s] +100%|████████████████████████████████████████| 1184/1184 [02:39<00:00, 7.42it/s] +Done, elapsed time: 159.5s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:43 + diff --git a/1_data_prepare/data/disp-13/scf/diamond.save/C.upf b/1_data_prepare/data/disp-13/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-13/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 -0.001322309518 -0.002822871995 0.003483411828 + C 0.123289114733 0.125546635438 0.127659851927 + C 1.002550851201 0.997959006537 0.503814982435 + C 0.122816896755 0.124800584688 0.625895295846 + C -0.002263601633 0.502464235884 -0.000136409092 + C 0.126808661870 0.624126751938 0.124534146725 + C -0.002547562768 0.501790974780 0.501117743875 + C 0.126278064128 0.624779688866 0.622476370243 + C 0.498865225651 0.003572693946 -0.001450494292 + C 0.626310054467 0.128951498133 0.124849000490 + C 0.496846669816 -0.001833269897 0.499663970208 + C 0.623742271761 0.126101897931 0.628092226856 + C 0.501458220221 0.505398387515 -0.004613502103 + C 0.625989543365 0.626045126172 0.124317142350 + C 0.498531539581 0.499252384009 0.502096113977 + C 0.628863156974 0.624908696253 0.626413054118 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-13/scf/pw.out b/1_data_prepare/data/disp-13/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..ffe705b040bc87ff02613142e3f4af88a378bff4 --- /dev/null +++ b/1_data_prepare/data/disp-13/scf/pw.out @@ -0,0 +1,520 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 5: 1 + + 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 + 10483 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) = ( 0.0009341 0.0030563 -0.0058622 ) + 2 C tau( 2) = ( 0.3580880 0.3548954 0.3519069 ) + 3 C tau( 3) = ( 2.1238291 2.1303230 2.8291482 ) + 4 C tau( 4) = ( 1.0616443 1.0588389 0.3501840 ) + 5 C tau( 5) = ( 0.7103988 -0.0033941 0.7073905 ) + 6 C tau( 6) = ( 1.0587664 0.3554524 1.0619830 ) + 7 C tau( 7) = ( 1.4183271 0.7050847 0.7060368 ) + 8 C tau( 8) = ( 1.7638864 1.0588987 1.0621561 ) + 9 C tau( 9) = ( 0.0030012 0.7034507 0.7105545 ) + 10 C tau( 10) = ( 0.3589281 1.0622993 1.0681011 ) + 11 C tau( 11) = ( 0.7040389 1.4092789 0.7000547 ) + 12 C tau( 12) = ( 1.0665916 1.7703613 1.0604398 ) + 13 C tau( 13) = ( 0.7082168 0.7026445 1.4239103 ) + 14 C tau( 14) = ( 1.0611725 1.0610939 1.7706444 ) + 15 C tau( 15) = ( 1.4161206 1.4151012 1.4110796 ) + 16 C tau( 16) = ( 1.7696362 1.7752286 1.7731012 ) + + 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 = -192.47435085 Ry + estimated scf accuracy < 0.86164991 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 = -192.52485372 Ry + estimated scf accuracy < 0.03000295 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 = -192.53674844 Ry + estimated scf accuracy < 0.00066794 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 = -192.53747289 Ry + estimated scf accuracy < 0.00008604 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 3.5 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.53749377 Ry + estimated scf accuracy < 0.00000633 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.90E-09, avg # of iterations = 4.2 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.53749688 Ry + estimated scf accuracy < 0.00000097 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.52E-09, avg # of iterations = 3.9 + + total cpu time spent up to now is 6.9 secs + + total energy = -192.53749705 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.91E-11, avg # of iterations = 4.7 + + total cpu time spent up to now is 7.9 secs + + total energy = -192.53749707 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.76E-11, avg # of iterations = 3.1 + + total cpu time spent up to now is 8.7 secs + + total energy = -192.53749707 Ry + estimated scf accuracy < 2.0E-10 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.08E-13, avg # of iterations = 5.7 + + total cpu time spent up to now is 10.0 secs + + total energy = -192.53749707 Ry + estimated scf accuracy < 1.0E-10 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.61E-13, avg # of iterations = 2.6 + + total cpu time spent up to now is 10.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1349 -2.4187 -2.3823 -2.3505 -2.3060 -0.1050 -0.0332 -0.0322 + 0.0105 0.4524 0.5284 0.5897 0.5952 0.6395 0.7271 6.9907 + 7.0010 7.0354 7.0486 7.0878 7.1162 10.4054 10.4581 10.4963 + 10.5184 10.5545 10.6036 10.6906 10.7300 13.2592 13.3748 13.4905 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3691 -5.1211 -2.4638 -2.3706 -2.3265 -1.6100 -1.5160 -1.4605 + 1.2648 1.3182 1.4129 3.0373 3.1280 3.2184 3.9799 5.6351 + 5.7031 5.7643 7.6760 7.7052 7.7462 8.2740 8.3798 8.4408 + 9.3453 9.3781 9.4313 9.6300 10.9749 11.1260 12.2777 12.4380 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1144 -4.1252 -3.5289 -3.4500 -3.4146 -3.3937 1.0525 1.1122 + 1.1380 1.1783 2.7280 2.8103 2.8308 2.8838 5.4982 5.5090 + 5.5735 5.5823 6.1771 7.5981 7.6618 7.6944 7.7608 8.0429 + 8.0515 10.3278 10.3797 10.4166 10.4523 10.8072 10.8145 11.1585 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1122 -5.3696 -5.3419 -3.2165 -3.1426 -0.7233 -0.6000 -0.5552 + 1.5791 1.6783 2.4087 3.9731 4.5995 4.7066 5.4978 5.5547 + 5.9979 6.0490 6.1372 6.1664 7.3766 7.4642 7.6698 8.4945 + 8.5394 8.6256 8.6738 9.4980 9.5436 9.9376 9.9687 12.0007 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3689 -5.1222 -2.4346 -2.3940 -2.3236 -1.5868 -1.5288 -1.4635 + 1.2538 1.3319 1.3685 3.0326 3.1056 3.1705 4.0098 5.6733 + 5.7565 5.8037 7.6484 7.6919 7.7188 8.3161 8.4229 8.5022 + 9.3072 9.3625 9.3885 9.6845 10.9805 11.0750 12.2780 12.3680 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3689 -5.1213 -2.4465 -2.3954 -2.3358 -1.5901 -1.5260 -1.4667 + 1.2931 1.3342 1.4089 3.0831 3.1429 3.2294 3.9516 5.6164 + 5.6374 5.7120 7.6870 7.7207 7.7753 8.2716 8.3069 8.3893 + 9.3794 9.4110 9.4882 9.5754 11.0160 11.0919 12.3478 12.4469 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3693 -5.1205 -2.4437 -2.3885 -2.3287 -1.5993 -1.5238 -1.4650 + 1.2599 1.3406 1.3956 3.0432 3.1343 3.2002 3.9822 5.6523 + 5.7130 5.7467 7.6524 7.6998 7.7663 8.3071 8.3796 8.4147 + 9.3246 9.3693 9.4499 9.6533 10.9649 11.1197 12.2821 12.4360 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1145 -4.1244 -3.5240 -3.4791 -3.4074 -3.3757 1.0237 1.0907 + 1.1266 1.2340 2.7298 2.7761 2.8472 2.9053 5.4761 5.5258 + 5.5636 5.6099 6.1718 7.6025 7.6490 7.7030 7.7590 8.0151 + 8.0756 10.2695 10.3489 10.4200 10.5133 10.7787 10.8656 11.1576 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1144 -4.1251 -3.5162 -3.4727 -3.4093 -3.3890 1.0616 1.1002 + 1.1310 1.1867 2.7338 2.7918 2.8425 2.8879 5.4978 5.5256 + 5.5570 5.5852 6.1733 7.6009 7.6460 7.7033 7.7603 8.0172 + 8.0833 10.3239 10.3494 10.4095 10.4873 10.7702 10.8445 11.1705 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1096 -5.3773 -5.3391 -3.1859 -3.1705 -0.7230 -0.5836 -0.5727 + 1.6265 1.6347 2.4063 3.9713 4.6434 4.6695 5.5046 5.5194 + 6.0321 6.0507 6.1021 6.1801 7.4203 7.4281 7.6644 8.4898 + 8.5464 8.6253 8.6766 9.5013 9.5581 9.8777 10.0122 11.9991 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1118 -5.3954 -5.3159 -3.2259 -3.1301 -0.7355 -0.6104 -0.5257 + 1.5702 1.6348 2.4365 3.9829 4.5509 4.6864 5.5149 5.6078 + 5.9931 6.0625 6.1180 6.2004 7.3792 7.4336 7.7208 8.5037 + 8.5497 8.6359 8.6730 9.4445 9.5306 9.9352 10.0182 11.9361 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1099 -5.3952 -5.3194 -3.2360 -3.1226 -0.7142 -0.6107 -0.5678 + 1.6329 1.6842 2.3802 3.9631 4.6083 4.7750 5.4519 5.5208 + 6.0054 6.0409 6.1118 6.1624 7.4243 7.4677 7.6234 8.4467 + 8.5247 8.5923 8.7148 9.4992 9.6125 9.8971 9.9598 12.0663 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1110 -5.3772 -5.3367 -3.2124 -3.1421 -0.7475 -0.5888 -0.5346 + 1.5754 1.6344 2.4309 3.9845 4.5700 4.6698 5.5193 5.5976 + 5.9916 6.0274 6.1443 6.2154 7.3739 7.4231 7.7196 8.4911 + 8.5768 8.6344 8.6724 9.4679 9.5124 9.9335 10.0145 11.9379 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1109 -5.3823 -5.3311 -3.2024 -3.1593 -0.7122 -0.5967 -0.5769 + 1.6310 1.6783 2.3815 3.9627 4.6548 4.7260 5.4757 5.4939 + 6.0214 6.0563 6.1007 6.1514 7.4186 7.4667 7.6171 8.4952 + 8.5238 8.5712 8.6998 9.5229 9.6055 9.8949 9.9497 12.0625 + + highest occupied level (ev): 13.4905 + +! total energy = -192.53749707 Ry + estimated scf accuracy < 1.4E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.98622312 Ry + hartree contribution = 15.46024875 Ry + xc contribution = -69.42413459 Ry + ewald contribution = -204.55983435 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00842038 -0.00421879 0.02572461 + atom 2 type 1 force = -0.00751364 -0.00156307 0.00618328 + atom 3 type 1 force = -0.00275664 -0.04264071 -0.00949781 + atom 4 type 1 force = 0.00579513 0.01944667 0.00477063 + atom 5 type 1 force = -0.01554449 0.01633887 -0.00080437 + atom 6 type 1 force = 0.01049017 -0.01328813 -0.00510056 + atom 7 type 1 force = -0.02729741 0.01519019 0.01250910 + atom 8 type 1 force = 0.02296148 0.01581271 -0.00737098 + atom 9 type 1 force = 0.00911024 0.01778847 -0.00645377 + atom 10 type 1 force = -0.01482916 -0.01318187 -0.02947666 + atom 11 type 1 force = 0.02746296 0.02199505 0.04071390 + atom 12 type 1 force = -0.02403039 -0.01326252 -0.00659984 + atom 13 type 1 force = 0.00720312 0.03162530 -0.02577561 + atom 14 type 1 force = 0.01718598 -0.00687741 0.00107291 + atom 15 type 1 force = -0.01097354 0.00541814 0.01909851 + atom 16 type 1 force = -0.00568418 -0.04858291 -0.01899336 + The non-local contrib. to forces + atom 1 type 1 force = 0.00711547 -0.00951139 0.02314191 + atom 2 type 1 force = -0.00846842 -0.00047069 0.00645854 + atom 3 type 1 force = -0.00336045 -0.03337289 -0.00654940 + atom 4 type 1 force = -0.00308225 0.01216035 0.00587984 + atom 5 type 1 force = -0.00847086 0.01606497 0.00008847 + atom 6 type 1 force = 0.01447297 -0.01070610 0.00023077 + atom 7 type 1 force = -0.01623941 0.01172783 0.00652646 + atom 8 type 1 force = 0.02075836 0.01149760 -0.00587296 + atom 9 type 1 force = 0.00117280 0.01375365 -0.00764970 + atom 10 type 1 force = -0.01376384 -0.00730841 -0.02638847 + atom 11 type 1 force = 0.02072322 0.02125567 0.03168495 + atom 12 type 1 force = -0.01057952 -0.00724066 -0.00008096 + atom 13 type 1 force = 0.00222398 0.02227059 -0.02589827 + atom 14 type 1 force = 0.00516954 -0.00508262 -0.00049704 + atom 15 type 1 force = -0.00588311 -0.00163588 0.01495654 + atom 16 type 1 force = -0.00189975 -0.03301203 -0.01579119 + The ionic contribution to forces + atom 1 type 1 force = 0.01948579 0.04888591 0.07861169 + atom 2 type 1 force = 0.02249805 -0.03758189 -0.01353904 + atom 3 type 1 force = -0.03017060 -0.15638973 -0.06317576 + atom 4 type 1 force = 0.14758528 0.06915105 0.11814441 + atom 5 type 1 force = -0.06616051 0.05872367 0.01099147 + atom 6 type 1 force = -0.05695014 0.08990521 -0.06941313 + atom 7 type 1 force = -0.17002539 0.05250146 0.06477466 + atom 8 type 1 force = -0.03457749 0.03969166 -0.03329597 + atom 9 type 1 force = 0.10542280 0.07709819 -0.06059890 + atom 10 type 1 force = 0.08556555 -0.03905510 -0.03843351 + atom 11 type 1 force = 0.08125740 -0.00480450 0.12274770 + atom 12 type 1 force = -0.21137084 -0.13010765 -0.00615961 + atom 13 type 1 force = 0.08285475 0.05789262 -0.13149655 + atom 14 type 1 force = 0.15522314 0.04487908 -0.05340348 + atom 15 type 1 force = -0.03628072 0.00698530 0.10360150 + atom 16 type 1 force = -0.09435707 -0.17777527 -0.02935548 + The local contribution to forces + atom 1 type 1 force = -0.01810940 -0.04380044 -0.07456251 + atom 2 type 1 force = -0.02169361 0.03621078 0.01333077 + atom 3 type 1 force = 0.03047133 0.14503419 0.05931503 + atom 4 type 1 force = -0.13752995 -0.06101300 -0.11842674 + atom 5 type 1 force = 0.05823630 -0.05769073 -0.01145257 + atom 6 type 1 force = 0.05315906 -0.09224832 0.06366786 + atom 7 type 1 force = 0.15733330 -0.04825283 -0.05822744 + atom 8 type 1 force = 0.03762881 -0.03480986 0.03116904 + atom 9 type 1 force = -0.09677983 -0.07170802 0.06111409 + atom 10 type 1 force = -0.08674624 0.03232710 0.03428353 + atom 11 type 1 force = -0.07325112 0.00662577 -0.11200700 + atom 12 type 1 force = 0.19582683 0.12318678 -0.00034941 + atom 13 type 1 force = -0.07739331 -0.04747836 0.12997263 + atom 14 type 1 force = -0.14209085 -0.04683959 0.05462067 + atom 15 type 1 force = 0.03119509 0.00021717 -0.09784552 + atom 16 type 1 force = 0.08984199 0.15987112 0.02516814 + The core correction contribution to forces + atom 1 type 1 force = -0.00006997 0.00020895 -0.00146661 + atom 2 type 1 force = 0.00015096 0.00027971 -0.00006844 + atom 3 type 1 force = 0.00030111 0.00208641 0.00091354 + atom 4 type 1 force = -0.00117870 -0.00085257 -0.00082478 + atom 5 type 1 force = 0.00085069 -0.00075809 -0.00043339 + atom 6 type 1 force = -0.00019043 -0.00023631 0.00041359 + atom 7 type 1 force = 0.00163303 -0.00078628 -0.00056273 + atom 8 type 1 force = -0.00085044 -0.00056832 0.00062967 + atom 9 type 1 force = -0.00070445 -0.00135516 0.00067871 + atom 10 type 1 force = 0.00011771 0.00085547 0.00106139 + atom 11 type 1 force = -0.00126663 -0.00108304 -0.00171041 + atom 12 type 1 force = 0.00209187 0.00089702 -0.00000927 + atom 13 type 1 force = -0.00048040 -0.00105789 0.00164569 + atom 14 type 1 force = -0.00111540 0.00016579 0.00035027 + atom 15 type 1 force = -0.00000623 -0.00015049 -0.00161385 + atom 16 type 1 force = 0.00073030 0.00233306 0.00098632 + 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 = -0.00000151 -0.00000183 0.00000011 + atom 2 type 1 force = -0.00000060 -0.00000097 0.00000144 + atom 3 type 1 force = 0.00000198 0.00000132 -0.00000124 + atom 4 type 1 force = 0.00000075 0.00000084 -0.00000211 + atom 5 type 1 force = -0.00000011 -0.00000095 0.00000164 + atom 6 type 1 force = -0.00000129 -0.00000261 0.00000033 + atom 7 type 1 force = 0.00000106 0.00000001 -0.00000187 + atom 8 type 1 force = 0.00000224 0.00000163 -0.00000078 + atom 9 type 1 force = -0.00000107 -0.00000020 0.00000202 + atom 10 type 1 force = -0.00000233 -0.00000093 0.00000040 + atom 11 type 1 force = 0.00000009 0.00000114 -0.00000135 + atom 12 type 1 force = 0.00000128 0.00000198 -0.00000060 + atom 13 type 1 force = -0.00000189 -0.00000165 0.00000089 + atom 14 type 1 force = -0.00000045 -0.00000008 0.00000248 + atom 15 type 1 force = 0.00000144 0.00000204 -0.00000018 + atom 16 type 1 force = 0.00000036 0.00000020 -0.00000115 + + Total force = 0.129260 Total SCF correction = 0.000009 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.48s WALL ( 1 calls) + electrons : 9.18s CPU 10.38s 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 : 8.33s CPU 9.36s WALL ( 11 calls) + sum_band : 0.78s CPU 0.93s WALL ( 11 calls) + v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) + mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.16s CPU 0.17s WALL ( 336 calls) + init_us_2:cp : 0.16s CPU 0.17s WALL ( 336 calls) + cegterg : 7.96s CPU 8.98s WALL ( 154 calls) + + Called by *egterg: + cdiaghg : 0.71s CPU 0.72s WALL ( 722 calls) + h_psi : 6.16s CPU 7.23s WALL ( 736 calls) + g_psi : 0.02s CPU 0.02s WALL ( 568 calls) + + Called by h_psi: + h_psi:calbec : 0.69s CPU 0.75s WALL ( 736 calls) + vloc_psi : 4.59s CPU 5.58s WALL ( 736 calls) + add_vuspsi : 0.84s CPU 0.85s WALL ( 736 calls) + + General routines + calbec : 0.74s CPU 0.80s WALL ( 792 calls) + fft : 0.03s CPU 0.04s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 4.87s CPU 5.91s WALL ( 39012 calls) + + Parallel routines + + PWSCF : 9.75s CPU 11.09s WALL + + + This run was terminated on: 13: 5:12 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-13/scf/pw2bgw.in b/1_data_prepare/data/disp-13/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-13/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-13/scf/pw2bgw.out b/1_data_prepare/data/disp-13/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..2310b658d72e79c71102ac79b59a7c8fcfaa2752 --- /dev/null +++ b/1_data_prepare/data/disp-13/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:41:38 + + 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 + 14093 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: 11:41:38 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-19/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-19/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-19/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-19/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-19/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-19/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-19/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-19/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-19/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-19/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-19/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-19/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-19/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-19/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-19/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-19/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-19/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..3a8772bbecb33fc8d1e9d3bfb83b1d45eb643167 --- /dev/null +++ b/1_data_prepare/data/disp-19/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-6.127886900231534206e-03 8.950945673274143255e-01 1.781730526581371210e+00 2.667940697889586765e+00 1.778323885869736332e+00 2.687133931012899879e+00 3.562105603293891143e+00 4.477217070386553921e+00 5.906548300989388975e-03 8.968227397355538200e-01 1.797321588758828526e+00 2.676717135151061022e+00 1.787186731944057083e+00 2.688034516902928939e+00 3.553401436313104345e+00 4.480382544362802477e+00 +-3.877015593761154542e-03 8.983354421511970944e-01 1.775517026416302269e+00 2.674918728555770731e+00 2.237879514872704277e-03 9.170193236728315656e-01 1.793941607623259493e+00 2.681089280136089048e+00 1.794587034653259083e+00 2.685916745172990616e+00 3.573487096584424538e+00 4.470815086799079019e+00 1.779566610737631338e+00 2.677160988963731558e+00 3.574462533369063610e+00 4.455672214793385599e+00 +2.858653905684839253e-03 9.118520448034463932e-01 -1.379319227298670542e-02 9.096955780506463807e-01 1.783335769896629897e+00 2.669941310559345915e+00 1.790318913750299723e+00 2.671657077380233503e+00 1.791704820662652464e+00 2.686942954182588217e+00 1.781828818055702257e+00 2.667080641580455325e+00 3.567287445942473045e+00 4.459214362624632777e+00 3.573454839522149040e+00 4.460941500417289873e+00 diff --git a/1_data_prepare/data/disp-19/reconstruction/calc.py b/1_data_prepare/data/disp-19/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-19/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-19/reconstruction/hpro.log b/1_data_prepare/data/disp-19/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..bb6b6879487bda4f55cf8da7dc701e544331d130 --- /dev/null +++ b/1_data_prepare/data/disp-19/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<02:40, 6.63it/s] + 20%|████████ | 238/1184 [00:31<02:00, 7.85it/s] + 30%|████████████ | 357/1184 [00:46<01:46, 7.78it/s] + 40%|████████████████ | 476/1184 [01:01<01:30, 7.79it/s] + 50%|████████████████████ | 595/1184 [01:18<01:17, 7.60it/s] + 60%|████████████████████████ | 714/1184 [01:33<01:00, 7.74it/s] + 70%|████████████████████████████▏ | 833/1184 [01:50<00:47, 7.34it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:07<00:31, 7.28it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:21<00:14, 7.61it/s] +100%|████████████████████████████████████████| 1184/1184 [02:36<00:00, 7.57it/s] +Done, elapsed time: 156.5s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:40 + diff --git a/1_data_prepare/data/disp-19/scf/diamond.save/C.upf b/1_data_prepare/data/disp-19/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-19/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 0.000716221645 0.000085195206 -0.001803133783 + C 0.128272066192 0.127363494612 0.123574147076 + C 0.997195585583 0.998937525636 0.500566407003 + C 0.128493637413 0.126537363045 0.621413491903 + C 0.001016227018 0.498937731782 -0.000388842797 + C 0.126132142388 0.622379579583 0.130952052807 + C 0.003105539402 0.498806127236 0.499821740882 + C 0.122726280865 0.626266452270 0.628910747970 + C 0.501876269878 0.000423932480 0.001231954345 + C 0.627423179491 0.125854912997 0.125567217732 + C 0.498737640617 0.000793847804 0.503081002185 + C 0.625340425580 0.122369314619 0.628041993726 + C 0.498972151250 0.501108434180 -0.000074867292 + C 0.623540907981 0.626589275782 0.126994833729 + C 0.503857014141 0.497952585470 0.498235090053 + C 0.621843450195 0.628770932557 0.627293700814 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-19/scf/pw.out b/1_data_prepare/data/disp-19/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..bb589dc86508a6aba958603cd9f5249516bb1a59 --- /dev/null +++ b/1_data_prepare/data/disp-19/scf/pw.out @@ -0,0 +1,502 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 6:18 + + 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 + 10257 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) = ( -0.0024295 -0.0015371 0.0011334 ) + 2 C tau( 2) = ( 0.3548794 0.3561643 0.3615233 ) + 3 C tau( 3) = ( 2.1206188 2.1181553 2.8229585 ) + 4 C tau( 4) = ( 1.0577622 1.0605288 0.3606683 ) + 5 C tau( 5) = ( 0.7050546 0.0008873 0.7070417 ) + 6 C tau( 6) = ( 1.0653718 0.3635720 1.0585554 ) + 7 C tau( 7) = ( 1.4122731 0.7112466 0.7098103 ) + 8 C tau( 8) = ( 1.7750886 1.0629753 1.0592357 ) + 9 C tau( 9) = ( 0.0023418 0.7115025 0.7103598 ) + 10 C tau( 10) = ( 0.3555646 1.0648892 1.0652961 ) + 11 C tau( 11) = ( 0.7125866 1.4167855 0.7064442 ) + 12 C tau( 12) = ( 1.0612418 1.7725504 1.0574213 ) + 13 C tau( 13) = ( 0.7085685 0.7055473 1.4143275 ) + 14 C tau( 14) = ( 1.0657289 1.0614178 1.7679511 ) + 15 C tau( 15) = ( 1.4088221 1.4171722 1.4167727 ) + 16 C tau( 16) = ( 1.7763436 1.7665467 1.7686358 ) + + 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 = -192.47466078 Ry + estimated scf accuracy < 0.86152168 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 = -192.52513082 Ry + estimated scf accuracy < 0.02999100 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-05, avg # of iterations = 3.4 + + total cpu time spent up to now is 2.8 secs + + total energy = -192.53700541 Ry + estimated scf accuracy < 0.00066239 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.03E-06, avg # of iterations = 5.5 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.53774177 Ry + estimated scf accuracy < 0.00008474 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.32E-07, avg # of iterations = 3.8 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.53776342 Ry + estimated scf accuracy < 0.00000400 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.25E-09, avg # of iterations = 5.3 + + total cpu time spent up to now is 6.1 secs + + total energy = -192.53776620 Ry + estimated scf accuracy < 0.00000087 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-09, avg # of iterations = 2.5 + + total cpu time spent up to now is 6.9 secs + + total energy = -192.53776638 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.74E-11, avg # of iterations = 5.6 + + total cpu time spent up to now is 8.1 secs + + total energy = -192.53776639 Ry + estimated scf accuracy < 9.4E-09 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.47E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 8.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1341 -2.4187 -2.4033 -2.3619 -2.2670 -0.1220 -0.0537 -0.0126 + 0.0363 0.4801 0.5297 0.5853 0.5968 0.6494 0.6737 6.9784 + 7.0038 7.0548 7.0643 7.0781 7.1107 10.3964 10.4201 10.4621 + 10.5176 10.5814 10.6418 10.6774 10.7531 13.2268 13.3378 13.5612 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3680 -5.1207 -2.4432 -2.3865 -2.3328 -1.5917 -1.5296 -1.4811 + 1.2898 1.3462 1.4073 3.0878 3.1568 3.2112 3.9498 5.6079 + 5.6671 5.6940 7.6905 7.7293 7.7764 8.2445 8.3373 8.3675 + 9.3734 9.4230 9.4479 9.5987 10.9748 11.1544 12.2922 12.4869 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1134 -4.1172 -3.5339 -3.4854 -3.4097 -3.3631 1.0270 1.1190 + 1.1470 1.1833 2.7093 2.7870 2.8519 2.9058 5.4978 5.5274 + 5.5596 5.5923 6.1751 7.5740 7.6536 7.7099 7.7813 7.9943 + 8.0948 10.2742 10.3354 10.4092 10.5384 10.7268 10.9028 11.1545 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1072 -5.3998 -5.3143 -3.2160 -3.1468 -0.6990 -0.6177 -0.5799 + 1.6411 1.7158 2.3570 3.9578 4.6696 4.7712 5.4416 5.4700 + 6.0210 6.0520 6.0912 6.1474 7.4326 7.4933 7.5819 8.4294 + 8.4851 8.5977 8.7312 9.4970 9.6710 9.8879 9.9186 12.1139 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3678 -5.1225 -2.4354 -2.3894 -2.3102 -1.5815 -1.5390 -1.4645 + 1.2555 1.3168 1.3554 3.0306 3.0847 3.1407 4.0284 5.7320 + 5.7694 5.8225 7.6379 7.6695 7.7250 8.3727 8.4319 8.5219 + 9.2827 9.3156 9.3617 9.7355 10.9724 11.0653 12.2510 12.3515 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3680 -5.1210 -2.4209 -2.4049 -2.3258 -1.5694 -1.5428 -1.4832 + 1.2682 1.3349 1.3906 3.0644 3.1373 3.1670 3.9839 5.6581 + 5.7138 5.7504 7.6519 7.7279 7.7414 8.2971 8.3743 8.4403 + 9.3254 9.3886 9.4330 9.6452 10.9339 11.1489 12.2298 12.4729 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3679 -5.1207 -2.4308 -2.3787 -2.3577 -1.5725 -1.5207 -1.4987 + 1.2954 1.3241 1.4075 3.1091 3.1301 3.2010 3.9572 5.6283 + 5.6620 5.7106 7.6807 7.7341 7.7573 8.2820 8.3272 8.3920 + 9.3663 9.4189 9.4567 9.5880 10.9529 11.1395 12.2892 12.5017 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1132 -4.1181 -3.5360 -3.4609 -3.4461 -3.3494 1.0654 1.0993 + 1.1442 1.1709 2.7198 2.7948 2.8287 2.9139 5.4923 5.5155 + 5.5690 5.5887 6.1694 7.5777 7.6381 7.6916 7.7962 8.0374 + 8.0710 10.2907 10.3789 10.4436 10.4606 10.7573 10.8221 11.2024 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1135 -4.1167 -3.5221 -3.4737 -3.4297 -3.3680 1.0329 1.1004 + 1.1383 1.2079 2.7251 2.8079 2.8272 2.8933 5.4852 5.5170 + 5.5699 5.6027 6.1697 7.5906 7.6635 7.6761 7.7804 8.0293 + 8.0675 10.2946 10.3629 10.4165 10.4963 10.7657 10.8283 11.1867 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1083 -5.3986 -5.3143 -3.2146 -3.1384 -0.7389 -0.6140 -0.5121 + 1.5576 1.6085 2.4575 3.9872 4.5450 4.6398 5.5260 5.6470 + 5.9948 6.0740 6.0975 6.2361 7.3728 7.4073 7.7519 8.5119 + 8.5523 8.6351 8.7098 9.4203 9.4980 9.9344 10.0490 11.8833 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1076 -5.3803 -5.3345 -3.1865 -3.1697 -0.7260 -0.5932 -0.5499 + 1.5761 1.6347 2.4318 3.9779 4.6185 4.6337 5.5345 5.5715 + 6.0297 6.0472 6.0934 6.2022 7.3803 7.4373 7.7031 8.4985 + 8.5609 8.6503 8.6572 9.4620 9.5447 9.8833 10.0401 11.9513 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1082 -5.3799 -5.3337 -3.1898 -3.1711 -0.7454 -0.5961 -0.5421 + 1.5931 1.7137 2.3786 3.9634 4.6821 4.6952 5.4617 5.5260 + 5.9758 6.0115 6.1320 6.2075 7.3821 7.4682 7.6574 8.4546 + 8.5159 8.6051 8.7064 9.5118 9.5787 9.8962 9.9800 12.0550 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1073 -5.4074 -5.3067 -3.2165 -3.1389 -0.7405 -0.6129 -0.5233 + 1.5807 1.6478 2.4248 3.9810 4.5876 4.6772 5.4836 5.6114 + 5.9893 6.0343 6.0943 6.2433 7.3895 7.4290 7.6963 8.4931 + 8.5449 8.6512 8.6790 9.4404 9.5645 9.8641 10.0583 11.9580 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1079 -5.4062 -5.3063 -3.1947 -3.1670 -0.7128 -0.6257 -0.5455 + 1.5794 1.7151 2.3880 3.9673 4.6653 4.6895 5.4566 5.5317 + 6.0223 6.0632 6.0877 6.1816 7.3778 7.4976 7.6337 8.4803 + 8.5155 8.6117 8.6905 9.4485 9.6134 9.9126 9.9785 12.0431 + + highest occupied level (ev): 13.5612 + +! total energy = -192.53776639 Ry + estimated scf accuracy < 5.0E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.98985416 Ry + hartree contribution = 15.45832233 Ry + xc contribution = -69.42410100 Ry + ewald contribution = -204.56184189 Ry + + convergence has been achieved in 9 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.01013591 0.02135860 0.01292710 + atom 2 type 1 force = -0.00973987 -0.01138860 -0.03626876 + atom 3 type 1 force = 0.00145129 0.01865915 0.03338052 + atom 4 type 1 force = 0.01428293 -0.00161159 -0.03861246 + atom 5 type 1 force = 0.02689134 0.01085794 0.00295502 + atom 6 type 1 force = -0.01649812 -0.04237699 0.01414984 + atom 7 type 1 force = 0.03129394 -0.00514114 -0.01161331 + atom 8 type 1 force = -0.03726963 0.00094633 0.01196180 + atom 9 type 1 force = 0.00530229 0.00023083 -0.00504273 + atom 10 type 1 force = -0.00284219 -0.00537541 -0.00491826 + atom 11 type 1 force = -0.01971786 -0.00499598 0.01110912 + atom 12 type 1 force = 0.00648991 -0.01152771 0.01730240 + atom 13 type 1 force = 0.00853853 0.01726949 0.00391269 + atom 14 type 1 force = -0.02130168 0.00582465 0.00272953 + atom 15 type 1 force = 0.04175722 -0.00352050 -0.01107516 + atom 16 type 1 force = -0.03877403 0.01079094 -0.00289733 + The non-local contrib. to forces + atom 1 type 1 force = 0.01378770 0.01497180 0.00501137 + atom 2 type 1 force = -0.00274787 -0.00503934 -0.02682410 + atom 3 type 1 force = 0.00474068 0.01973961 0.02564979 + atom 4 type 1 force = 0.01592105 0.00638036 -0.02501479 + atom 5 type 1 force = 0.01491785 0.00740858 0.00333306 + atom 6 type 1 force = -0.01457603 -0.03194654 0.01422660 + atom 7 type 1 force = 0.01416478 -0.00816703 -0.00646392 + atom 8 type 1 force = -0.02657059 -0.00409358 0.00464057 + atom 9 type 1 force = -0.00261562 -0.00719486 -0.00629638 + atom 10 type 1 force = -0.00357969 -0.00963749 -0.00954581 + atom 11 type 1 force = -0.01598126 -0.00284205 0.00710446 + atom 12 type 1 force = 0.00182988 -0.01113976 0.01720059 + atom 13 type 1 force = 0.00684841 0.01601458 0.00393202 + atom 14 type 1 force = -0.01321890 0.00837337 0.00336107 + atom 15 type 1 force = 0.03305280 -0.00424446 -0.00833494 + atom 16 type 1 force = -0.02595874 0.01169494 -0.00214228 + The ionic contribution to forces + atom 1 type 1 force = -0.03695815 0.03894273 0.01868651 + atom 2 type 1 force = -0.04223848 0.00326249 -0.12328587 + atom 3 type 1 force = -0.01718703 0.00554754 0.11449423 + atom 4 type 1 force = -0.01249803 -0.08660278 -0.18049811 + atom 5 type 1 force = 0.14436924 0.01177731 0.00492851 + atom 6 type 1 force = 0.00841336 -0.18073338 0.00988206 + atom 7 type 1 force = 0.17697074 -0.04322050 -0.13138076 + atom 8 type 1 force = -0.07876001 0.06390728 0.11270882 + atom 9 type 1 force = 0.05069948 0.06987257 0.01039286 + atom 10 type 1 force = 0.01331658 0.06210606 0.01711341 + atom 11 type 1 force = -0.10599246 -0.03754276 0.07062109 + atom 12 type 1 force = 0.07683678 -0.01754078 0.05333319 + atom 13 type 1 force = -0.04773117 0.04318386 0.02989117 + atom 14 type 1 force = -0.04765307 0.00577856 0.02107574 + atom 15 type 1 force = 0.08487743 0.04229831 -0.02962391 + atom 16 type 1 force = -0.16646521 0.01896350 0.00166107 + The local contribution to forces + atom 1 type 1 force = 0.03346232 -0.03155436 -0.01023720 + atom 2 type 1 force = 0.03476604 -0.00966011 0.11206019 + atom 3 type 1 force = 0.01410626 -0.00586085 -0.10495553 + atom 4 type 1 force = 0.01119822 0.07827764 0.16491668 + atom 5 type 1 force = -0.13064664 -0.00792068 -0.00511378 + atom 6 type 1 force = -0.01114519 0.16792964 -0.00935521 + atom 7 type 1 force = -0.15796150 0.04583471 0.12511929 + atom 8 type 1 force = 0.06624726 -0.05865977 -0.10453920 + atom 9 type 1 force = -0.04270646 -0.06240258 -0.00922038 + atom 10 type 1 force = -0.01222952 -0.05795994 -0.01309118 + atom 11 type 1 force = 0.10116273 0.03504801 -0.06560311 + atom 12 type 1 force = -0.07164924 0.01651413 -0.05262691 + atom 13 type 1 force = 0.04959451 -0.04089126 -0.02961820 + atom 14 type 1 force = 0.03848189 -0.00830095 -0.02131874 + atom 15 type 1 force = -0.07433631 -0.04146133 0.02598371 + atom 16 type 1 force = 0.15165979 -0.01919418 -0.00224662 + The core correction contribution to forces + atom 1 type 1 force = -0.00015681 -0.00100140 -0.00053240 + atom 2 type 1 force = 0.00047997 0.00004809 0.00178162 + atom 3 type 1 force = -0.00020854 -0.00076638 -0.00180661 + atom 4 type 1 force = -0.00033821 0.00033437 0.00198303 + atom 5 type 1 force = -0.00174996 -0.00040588 -0.00019199 + atom 6 type 1 force = 0.00080827 0.00237318 -0.00060269 + atom 7 type 1 force = -0.00188098 0.00041206 0.00111205 + atom 8 type 1 force = 0.00181283 -0.00020554 -0.00084766 + atom 9 type 1 force = -0.00007394 -0.00004549 0.00008136 + atom 10 type 1 force = -0.00034943 0.00011497 0.00060526 + atom 11 type 1 force = 0.00109337 0.00033993 -0.00101432 + atom 12 type 1 force = -0.00052590 0.00063806 -0.00060435 + atom 13 type 1 force = -0.00017330 -0.00103894 -0.00029332 + atom 14 type 1 force = 0.00108882 -0.00002599 -0.00038960 + atom 15 type 1 force = -0.00183533 -0.00011291 0.00089926 + atom 16 type 1 force = 0.00199030 -0.00067414 -0.00017157 + 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 = 0.00000083 -0.00000017 -0.00000122 + atom 2 type 1 force = 0.00000044 0.00000026 -0.00000064 + atom 3 type 1 force = -0.00000009 -0.00000077 -0.00000139 + atom 4 type 1 force = -0.00000012 -0.00000118 0.00000070 + atom 5 type 1 force = 0.00000083 -0.00000139 -0.00000082 + atom 6 type 1 force = 0.00000144 0.00000011 -0.00000096 + atom 7 type 1 force = 0.00000088 -0.00000039 -0.00000000 + atom 8 type 1 force = 0.00000088 -0.00000208 -0.00000076 + atom 9 type 1 force = -0.00000118 0.00000118 -0.00000023 + atom 10 type 1 force = -0.00000015 0.00000099 0.00000002 + atom 11 type 1 force = -0.00000026 0.00000088 0.00000096 + atom 12 type 1 force = -0.00000163 0.00000064 -0.00000016 + atom 13 type 1 force = 0.00000007 0.00000126 0.00000100 + atom 14 type 1 force = -0.00000044 -0.00000035 0.00000102 + atom 15 type 1 force = -0.00000139 -0.00000010 0.00000069 + atom 16 type 1 force = -0.00000018 0.00000082 0.00000205 + + Total force = 0.129362 Total SCF correction = 0.000006 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.47s WALL ( 1 calls) + electrons : 7.35s CPU 8.40s 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 : 6.66s CPU 7.55s WALL ( 9 calls) + sum_band : 0.64s CPU 0.77s WALL ( 9 calls) + v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) + + Called by c_bands: + init_us_2 : 0.12s CPU 0.14s WALL ( 280 calls) + init_us_2:cp : 0.12s CPU 0.14s WALL ( 280 calls) + cegterg : 6.37s CPU 7.25s WALL ( 126 calls) + + Called by *egterg: + cdiaghg : 0.57s CPU 0.57s WALL ( 574 calls) + h_psi : 5.03s CPU 5.96s WALL ( 588 calls) + g_psi : 0.02s CPU 0.02s WALL ( 448 calls) + + Called by h_psi: + h_psi:calbec : 0.56s CPU 0.61s WALL ( 588 calls) + vloc_psi : 3.76s CPU 4.62s WALL ( 588 calls) + add_vuspsi : 0.67s CPU 0.68s WALL ( 588 calls) + + General routines + calbec : 0.62s CPU 0.67s WALL ( 644 calls) + fft : 0.03s CPU 0.03s WALL ( 110 calls) + ffts : 0.00s CPU 0.00s WALL ( 9 calls) + fftw : 4.00s CPU 4.93s WALL ( 32306 calls) + + Parallel routines + + PWSCF : 7.89s CPU 9.07s WALL + + + This run was terminated on: 13: 6:27 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-19/scf/pw2bgw.in b/1_data_prepare/data/disp-19/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-19/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-19/scf/pw2bgw.out b/1_data_prepare/data/disp-19/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..b7b87b389017143e4eeee0f95a8334fd7707e117 --- /dev/null +++ b/1_data_prepare/data/disp-19/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:42:30 + + 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 + R & G space division: proc/nbgrp/npool/nimage = 8 + 13824 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: 11:42:30 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-21/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-21/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-21/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-21/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-21/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-21/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-21/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-21/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-21/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-21/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-21/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-21/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-21/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-21/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-21/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-21/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-21/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..a0c225b0104cbf964dee1c07481b131f79e7f172 --- /dev/null +++ b/1_data_prepare/data/disp-21/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +1.928168278450703710e-02 9.130201121438014100e-01 1.763208229806500826e+00 2.632326745248858124e+00 1.808719305311103032e+00 2.618563776395140597e+00 3.519482913039458705e+00 4.471513723987958322e+00 -1.080761726637293428e-04 9.180708681310237873e-01 1.789751483091816198e+00 2.654790470860148854e+00 1.837430594628351122e+00 2.692427481714306570e+00 3.568788908808897986e+00 4.470554558698035308e+00 +3.987457587734169473e-02 8.890579286031944362e-01 1.837528211807703427e+00 2.679093130732149053e+00 -1.957871936595066004e-02 8.781808098614076741e-01 1.806312438529277697e+00 2.646240714008701644e+00 1.748749058202164752e+00 2.668621073076475003e+00 3.505747951702569587e+00 4.428701396864599182e+00 1.802725284681949036e+00 2.717230661356630161e+00 3.547591894396223466e+00 4.485605793728283608e+00 +5.895635085898383657e-03 9.349535158674370239e-01 -1.204738518757864692e-03 8.713184497177689503e-01 1.770114495871318416e+00 2.602533618533319437e+00 1.807074003601378598e+00 2.673818657602313298e+00 1.828601947879908485e+00 2.676056573457782140e+00 1.776084677386973842e+00 2.666816989504379176e+00 3.549864628031163871e+00 4.486489007611357493e+00 3.587946697109809069e+00 4.477805151182062460e+00 diff --git a/1_data_prepare/data/disp-21/reconstruction/calc.py b/1_data_prepare/data/disp-21/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-21/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-21/reconstruction/hpro.log b/1_data_prepare/data/disp-21/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..fa921e4a050039730cddf300a1576514d750700d --- /dev/null +++ b/1_data_prepare/data/disp-21/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 [00:13<02:01, 8.88it/s] + 20%|████████ | 240/1196 [00:34<02:20, 6.79it/s] + 30%|████████████ | 360/1196 [00:49<01:57, 7.12it/s] + 40%|████████████████ | 480/1196 [01:06<01:39, 7.20it/s] + 50%|████████████████████ | 600/1196 [01:23<01:23, 7.13it/s] + 60%|████████████████████████ | 720/1196 [01:36<01:02, 7.66it/s] + 70%|████████████████████████████ | 840/1196 [01:55<00:49, 7.21it/s] + 80%|████████████████████████████████ | 960/1196 [02:11<00:32, 7.30it/s] + 90%|████████████████████████████████████ | 1080/1196 [02:26<00:15, 7.54it/s] +100%|████████████████████████████████████████| 1196/1196 [02:37<00:00, 7.57it/s] +Done, elapsed time: 157.9s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:41 + diff --git a/1_data_prepare/data/disp-21/scf/diamond.save/C.upf b/1_data_prepare/data/disp-21/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-21/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 0.003712998065 -0.002060170734 0.007465744829 + C 0.127697131050 0.134414872445 0.121548153271 + C 1.010248842659 0.989413411751 0.504897838862 + C 0.128691454414 0.115580609022 0.622385958664 + C -0.008155807239 0.504403213184 0.002666959642 + C 0.120850946531 0.608763188653 0.125344963316 + C 0.013162815973 0.493446100416 0.493232597452 + C 0.118943881156 0.630654845874 0.622923434713 + C 0.501466089788 0.011178134785 -0.011208433684 + C 0.620494362383 0.129731759056 0.127647234137 + C 0.489498338693 0.008422793498 0.493329795299 + C 0.622473776052 0.125162049912 0.619102170038 + C 0.492733294132 0.502462845567 0.012656469209 + C 0.632365039269 0.625411526609 0.129404140181 + C 0.499964912389 0.505907445169 0.494594071819 + C 0.629780822693 0.625561244605 0.627748136265 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-21/scf/pw.out b/1_data_prepare/data/disp-21/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..01b234f424a6c62e0456da9f1f2e9d0a595dc284 --- /dev/null +++ b/1_data_prepare/data/disp-21/scf/pw.out @@ -0,0 +1,538 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 6:39 + + 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 + 10183 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) = ( 0.0076446 0.0158091 0.0023375 ) + 2 C tau( 2) = ( 0.3619864 0.3524861 0.3706823 ) + 3 C tau( 3) = ( 2.1132752 2.1427410 2.8279495 ) + 4 C tau( 4) = ( 1.0436423 1.0621839 0.3454529 ) + 5 C tau( 5) = ( 0.7171055 -0.0077624 0.7017998 ) + 6 C tau( 6) = ( 1.0381857 0.3481736 1.0318302 ) + 7 C tau( 7) = ( 1.3953744 0.7161513 0.7164532 ) + 8 C tau( 8) = ( 1.7728274 1.0491588 1.0600927 ) + 9 C tau( 9) = ( -0.0000428 0.6933290 0.7249884 ) + 10 C tau( 10) = ( 0.3639889 1.0580320 1.0609800 ) + 11 C tau( 11) = ( 0.7095853 1.3899289 0.7041668 ) + 12 C tau( 12) = ( 1.0525486 1.7558535 1.0573167 ) + 13 C tau( 13) = ( 0.7284887 0.7147291 1.4074199 ) + 14 C tau( 14) = ( 1.0674706 1.0773043 1.7787647 ) + 15 C tau( 15) = ( 1.4149228 1.4065188 1.4225183 ) + 16 C tau( 16) = ( 1.7724471 1.7784145 1.7753218 ) + + 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 = -192.40879017 Ry + estimated scf accuracy < 0.86940334 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.46270311 Ry + estimated scf accuracy < 0.03031579 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.74E-05, avg # of iterations = 3.3 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.47471820 Ry + estimated scf accuracy < 0.00082715 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.29E-06, avg # of iterations = 5.3 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.47552481 Ry + estimated scf accuracy < 0.00018119 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.83E-07, avg # of iterations = 3.0 + + total cpu time spent up to now is 5.1 secs + + total energy = -192.47559521 Ry + estimated scf accuracy < 0.00002580 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.03E-08, avg # of iterations = 3.1 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.47560075 Ry + estimated scf accuracy < 0.00000175 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.73E-09, avg # of iterations = 5.0 + + total cpu time spent up to now is 7.1 secs + + total energy = -192.47560187 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.26E-10, avg # of iterations = 4.4 + + total cpu time spent up to now is 8.1 secs + + total energy = -192.47560188 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.81E-10, avg # of iterations = 3.0 + + total cpu time spent up to now is 9.0 secs + + total energy = -192.47560192 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.73E-11, avg # of iterations = 2.9 + + total cpu time spent up to now is 9.8 secs + + total energy = -192.47560192 Ry + estimated scf accuracy < 6.2E-09 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.62E-12, avg # of iterations = 2.1 + + total cpu time spent up to now is 10.5 secs + + total energy = -192.47560192 Ry + estimated scf accuracy < 3.0E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.63E-13, avg # of iterations = 6.0 + + total cpu time spent up to now is 11.9 secs + + total energy = -192.47560192 Ry + estimated scf accuracy < 5.6E-10 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.63E-13, avg # of iterations = 3.0 + + total cpu time spent up to now is 12.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1706 -2.7670 -2.4717 -2.3101 -2.1404 -0.2490 -0.1879 -0.0506 + 0.0400 0.3732 0.4961 0.5552 0.7076 0.8045 0.9282 6.8262 + 6.8819 7.0400 7.0700 7.1525 7.2105 9.9609 10.1489 10.3549 + 10.5904 10.7168 10.7606 10.9215 11.0382 13.2362 13.4030 13.6153 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4119 -5.1745 -2.6222 -2.3887 -2.2954 -1.7411 -1.4755 -1.3493 + 1.1736 1.2525 1.4813 2.9586 3.1215 3.2965 4.0142 5.5642 + 5.6558 5.8541 7.5699 7.6189 7.8540 8.1428 8.2988 8.6125 + 9.2091 9.3629 9.5203 9.7256 11.0111 11.2252 12.3095 12.5430 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1625 -4.1989 -3.7612 -3.5856 -3.3935 -3.0847 0.8350 0.9169 + 1.2391 1.3764 2.5634 2.7019 2.8021 3.1775 5.3736 5.4335 + 5.5927 5.6482 6.2170 7.3553 7.5454 7.7066 7.9186 8.0854 + 8.1457 9.9576 10.3426 10.4665 10.7605 10.8805 10.9655 11.2635 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1799 -5.5869 -5.1810 -3.2369 -3.1504 -0.8235 -0.6400 -0.4765 + 1.5286 1.6339 2.4313 3.9123 4.5422 4.6280 5.4675 5.6014 + 5.8784 6.0321 6.1386 6.3787 7.2620 7.3986 7.8067 8.3817 + 8.5475 8.6935 8.8083 9.2195 9.8174 9.9902 10.1287 11.9727 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4117 -5.1690 -2.7257 -2.3965 -2.2133 -1.7855 -1.4806 -1.2834 + 1.1831 1.2857 1.5544 2.9150 3.1773 3.3761 3.9454 5.4014 + 5.6207 5.7686 7.5778 7.7212 7.8114 7.9923 8.2416 8.5603 + 9.2683 9.5151 9.5855 9.7315 11.0767 11.1767 12.3705 12.5517 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4128 -5.1661 -2.6968 -2.4213 -2.2167 -1.6828 -1.5607 -1.2900 + 1.1391 1.2714 1.5102 2.9674 3.0659 3.3412 4.0026 5.4661 + 5.6714 5.8976 7.5174 7.6981 7.7312 8.0484 8.4374 8.6562 + 9.3449 9.3810 9.5469 9.6887 10.9033 11.1817 12.3271 12.5771 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4096 -5.1819 -2.5298 -2.4723 -2.3261 -1.6055 -1.5438 -1.3835 + 1.2089 1.3016 1.3835 3.0215 3.0645 3.1662 4.0392 5.6320 + 5.7295 5.8911 7.5207 7.6511 7.7716 8.1882 8.4287 8.6442 + 9.1402 9.2780 9.4949 9.8435 11.0536 11.1694 12.2778 12.4144 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1579 -4.2617 -3.7709 -3.5133 -3.3620 -3.1191 0.8965 1.0228 + 1.1321 1.2987 2.4433 2.8124 2.8810 3.1334 5.4050 5.4434 + 5.5350 5.6170 6.2420 7.2650 7.6479 7.7207 7.9635 8.0499 + 8.1486 10.0384 10.2326 10.4652 10.7218 10.8633 11.0288 11.2405 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1594 -4.2097 -3.8894 -3.4289 -3.3136 -3.1863 0.8668 1.0047 + 1.1838 1.3197 2.4199 2.7945 2.9922 3.0466 5.3994 5.4425 + 5.5399 5.6112 6.2117 7.2312 7.6163 7.8094 7.9559 8.0494 + 8.1388 9.9628 10.3616 10.5308 10.6716 10.8372 10.9803 11.3081 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1952 -5.5633 -5.1717 -3.3971 -3.0209 -0.8534 -0.7043 -0.3685 + 1.5503 1.7707 2.3412 3.8850 4.4804 4.9478 5.1055 5.6063 + 5.8621 5.9873 6.1909 6.3646 7.3627 7.4566 7.6695 8.0877 + 8.4703 8.7981 8.9354 9.4301 9.6812 9.9492 10.1632 12.1490 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1794 -5.5193 -5.2670 -3.2492 -3.1304 -0.7785 -0.6890 -0.4610 + 1.5829 1.6631 2.3928 3.8734 4.6033 4.7266 5.3322 5.4538 + 5.9434 6.0703 6.1306 6.2908 7.3434 7.4395 7.7254 8.3322 + 8.4315 8.7127 8.8973 9.3526 9.7939 9.9336 10.1350 12.0421 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1935 -5.5205 -5.2354 -3.2854 -3.1189 -0.7966 -0.6503 -0.4480 + 1.4932 1.6859 2.3961 3.8532 4.6035 4.7335 5.2980 5.6067 + 5.9558 6.0572 6.1159 6.3257 7.2979 7.4667 7.7148 8.2309 + 8.5178 8.6660 8.9186 9.3981 9.7217 9.9470 10.1148 12.0746 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1897 -5.5362 -5.2226 -3.3475 -3.0515 -0.8470 -0.6731 -0.4029 + 1.5648 1.7382 2.3440 3.8536 4.5614 4.8523 5.2479 5.5552 + 5.8334 5.9972 6.1873 6.3746 7.2882 7.4159 7.7186 8.1814 + 8.4940 8.7090 8.9054 9.4295 9.7770 9.9557 10.0980 12.1628 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1882 -5.5256 -5.2405 -3.2625 -3.1324 -0.7877 -0.6678 -0.4378 + 1.4942 1.6503 2.4174 3.8867 4.5770 4.6360 5.3609 5.6022 + 5.9642 6.0227 6.1521 6.3556 7.2683 7.4112 7.8087 8.2556 + 8.5501 8.7127 8.9098 9.2815 9.7524 10.0295 10.1099 11.9657 + + highest occupied level (ev): 13.6153 + +! total energy = -192.47560192 Ry + estimated scf accuracy < 2.7E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.74073046 Ry + hartree contribution = 15.57680239 Ry + xc contribution = -69.43053975 Ry + ewald contribution = -204.36259501 Ry + + convergence has been achieved in 13 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.02943864 -0.05288311 -0.02527325 + atom 2 type 1 force = -0.05097155 0.02289446 -0.06904918 + atom 3 type 1 force = 0.02527183 -0.13093044 0.00154968 + atom 4 type 1 force = 0.09212805 0.02508657 0.00699768 + atom 5 type 1 force = -0.07239107 0.00790414 0.00938109 + atom 6 type 1 force = 0.12366494 0.04769422 0.14138656 + atom 7 type 1 force = 0.06025360 -0.04505799 -0.07993742 + atom 8 type 1 force = -0.06614710 0.05880329 0.00834416 + atom 9 type 1 force = 0.01004411 0.03909770 -0.02711884 + atom 10 type 1 force = -0.04065216 -0.00417558 0.03757511 + atom 11 type 1 force = -0.03807686 0.11807265 0.00522485 + atom 12 type 1 force = 0.02576232 0.01264058 0.04087923 + atom 13 type 1 force = -0.08661393 -0.02369246 0.04153314 + atom 14 type 1 force = 0.03356304 -0.11168324 -0.04669053 + atom 15 type 1 force = 0.02741788 0.06750990 -0.01539852 + atom 16 type 1 force = -0.01381446 -0.03128069 -0.02940374 + The non-local contrib. to forces + atom 1 type 1 force = -0.02963819 -0.06172383 -0.01287952 + atom 2 type 1 force = -0.03992682 0.00297524 -0.06020651 + atom 3 type 1 force = 0.01751991 -0.09354274 0.00508997 + atom 4 type 1 force = 0.04836045 0.00633401 0.02895255 + atom 5 type 1 force = -0.03978356 0.03330103 0.01968437 + atom 6 type 1 force = 0.10146415 0.04861130 0.11115317 + atom 7 type 1 force = 0.06066515 -0.03498359 -0.05684421 + atom 8 type 1 force = -0.03850419 0.04762385 0.00616059 + atom 9 type 1 force = 0.01765502 0.03851407 -0.04051056 + atom 10 type 1 force = -0.02178470 0.00220110 0.01055667 + atom 11 type 1 force = -0.01534805 0.09973953 0.01625093 + atom 12 type 1 force = 0.03644193 0.02888252 0.02465714 + atom 13 type 1 force = -0.07560155 -0.02452771 0.02396036 + atom 14 type 1 force = -0.00401131 -0.07982687 -0.03594667 + atom 15 type 1 force = 0.00064682 0.02941449 -0.01273936 + atom 16 type 1 force = -0.01694654 -0.04516156 -0.02913691 + The ionic contribution to forces + atom 1 type 1 force = -0.04818296 0.07588999 -0.08141527 + atom 2 type 1 force = -0.15741410 0.01699718 -0.26053939 + atom 3 type 1 force = 0.10438275 -0.55931185 -0.17148991 + atom 4 type 1 force = 0.70890830 0.13519545 -0.39428913 + atom 5 type 1 force = -0.47808571 -0.38976840 0.02118126 + atom 6 type 1 force = 0.31354687 -0.17357923 0.52813612 + atom 7 type 1 force = 0.34239056 0.05524851 -0.23122345 + atom 8 type 1 force = -0.20957507 0.16673704 -0.28248393 + atom 9 type 1 force = -0.24139654 0.05175711 -0.00732180 + atom 10 type 1 force = -0.50486641 0.08123594 0.38507707 + atom 11 type 1 force = -0.18234899 0.54159754 -0.03919188 + atom 12 type 1 force = -0.17570525 0.07451825 0.20804946 + atom 13 type 1 force = -0.00273955 -0.17259537 0.48704379 + atom 14 type 1 force = 0.17248162 -0.53397890 0.02610545 + atom 15 type 1 force = 0.28572312 0.32798238 -0.16277724 + atom 16 type 1 force = 0.07288136 0.30207435 -0.02486116 + The local contribution to forces + atom 1 type 1 force = 0.04626176 -0.06892780 0.06765729 + atom 2 type 1 force = 0.14568605 0.00391570 0.24864703 + atom 3 type 1 force = -0.09545453 0.51446481 0.16810355 + atom 4 type 1 force = -0.65942755 -0.11594838 0.37178950 + atom 5 type 1 force = 0.44055122 0.36336693 -0.03035113 + atom 6 type 1 force = -0.28618103 0.17365132 -0.49125973 + atom 7 type 1 force = -0.33983459 -0.06580771 0.20509830 + atom 8 type 1 force = 0.17930274 -0.15161295 0.28271323 + atom 9 type 1 force = 0.23364590 -0.04850531 0.01844298 + atom 10 type 1 force = 0.48274973 -0.08739975 -0.35627851 + atom 11 type 1 force = 0.15809688 -0.51719338 0.02863539 + atom 12 type 1 force = 0.16462391 -0.08970789 -0.18911102 + atom 13 type 1 force = -0.01014571 0.17196904 -0.46661932 + atom 14 type 1 force = -0.13398155 0.49591616 -0.03769952 + atom 15 type 1 force = -0.25713835 -0.28759213 0.15820183 + atom 16 type 1 force = -0.07000083 -0.28881079 0.02365690 + The core correction contribution to forces + atom 1 type 1 force = 0.00212083 0.00187861 0.00136497 + atom 2 type 1 force = 0.00068150 -0.00099540 0.00304876 + atom 3 type 1 force = -0.00117660 0.00745934 -0.00015715 + atom 4 type 1 force = -0.00571127 -0.00049307 0.00054360 + atom 5 type 1 force = 0.00492599 0.00100134 -0.00113346 + atom 6 type 1 force = -0.00516416 -0.00099011 -0.00664137 + atom 7 type 1 force = -0.00296424 0.00048563 0.00303202 + atom 8 type 1 force = 0.00263050 -0.00394567 0.00195236 + atom 9 type 1 force = 0.00013685 -0.00266899 0.00227060 + atom 10 type 1 force = 0.00324803 -0.00021229 -0.00177830 + atom 11 type 1 force = 0.00152402 -0.00606795 -0.00046949 + atom 12 type 1 force = 0.00040098 -0.00105094 -0.00271794 + atom 13 type 1 force = 0.00187275 0.00146154 -0.00284869 + atom 14 type 1 force = -0.00092758 0.00620451 0.00085136 + atom 15 type 1 force = -0.00181368 -0.00229488 0.00191543 + atom 16 type 1 force = 0.00025312 0.00061941 0.00093827 + 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 = -0.00000008 -0.00000009 -0.00000074 + atom 2 type 1 force = 0.00000181 0.00000173 0.00000091 + atom 3 type 1 force = 0.00000028 0.00000000 0.00000321 + atom 4 type 1 force = -0.00000190 -0.00000144 0.00000114 + atom 5 type 1 force = 0.00000098 0.00000323 0.00000003 + atom 6 type 1 force = -0.00000090 0.00000094 -0.00000164 + atom 7 type 1 force = -0.00000329 -0.00000084 -0.00000010 + atom 8 type 1 force = -0.00000108 0.00000103 0.00000189 + atom 9 type 1 force = 0.00000287 0.00000083 -0.00000008 + atom 10 type 1 force = 0.00000118 -0.00000059 -0.00000184 + atom 11 type 1 force = -0.00000073 -0.00000310 -0.00000012 + atom 12 type 1 force = 0.00000076 -0.00000137 0.00000158 + atom 13 type 1 force = 0.00000012 0.00000004 -0.00000302 + atom 14 type 1 force = 0.00000185 0.00000186 -0.00000116 + atom 15 type 1 force = -0.00000004 0.00000003 0.00000080 + atom 16 type 1 force = -0.00000159 -0.00000211 -0.00000086 + + Total force = 0.398186 Total SCF correction = 0.000011 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.40s CPU 0.48s WALL ( 1 calls) + electrons : 10.73s CPU 12.25s 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 : 9.71s CPU 11.03s WALL ( 13 calls) + sum_band : 0.93s CPU 1.12s 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 : 0.18s CPU 0.19s WALL ( 392 calls) + init_us_2:cp : 0.17s CPU 0.19s WALL ( 392 calls) + cegterg : 9.28s CPU 10.59s WALL ( 182 calls) + + Called by *egterg: + cdiaghg : 0.81s CPU 0.82s WALL ( 812 calls) + h_psi : 7.22s CPU 8.55s WALL ( 826 calls) + g_psi : 0.02s CPU 0.02s WALL ( 630 calls) + + Called by h_psi: + h_psi:calbec : 0.81s CPU 0.88s WALL ( 826 calls) + vloc_psi : 5.41s CPU 6.65s WALL ( 826 calls) + add_vuspsi : 0.94s CPU 0.95s WALL ( 826 calls) + + General routines + calbec : 0.87s CPU 0.94s WALL ( 882 calls) + fft : 0.04s CPU 0.05s WALL ( 150 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 5.77s CPU 7.09s WALL ( 45334 calls) + + Parallel routines + + PWSCF : 11.29s CPU 12.93s WALL + + + This run was terminated on: 13: 6:52 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-21/scf/pw2bgw.in b/1_data_prepare/data/disp-21/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-21/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-21/scf/pw2bgw.out b/1_data_prepare/data/disp-21/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..392791e83b3f2093cc05b65ff0d69c2c36f7f4e7 --- /dev/null +++ b/1_data_prepare/data/disp-21/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:42:48 + + 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 + 13727 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: 11:42:48 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-23/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-23/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-23/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-23/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-23/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-23/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-23/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-23/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-23/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-23/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-23/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-23/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-23/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-23/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-23/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-23/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-23/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..ffaa3d2a4eaf2007aa34d9ba951dc0c2e8ad7024 --- /dev/null +++ b/1_data_prepare/data/disp-23/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-7.666221292746578254e-04 8.806315694735211697e-01 1.817962969844730381e+00 2.641659901467822813e+00 1.769468962826511893e+00 2.689561223093039022e+00 3.596888002281153351e+00 4.445906542321429455e+00 -1.045956402772928520e-02 9.540524388983733228e-01 1.814408502458704220e+00 2.669359502818444252e+00 1.805328885150288665e+00 2.672828500882351133e+00 3.594489827935890336e+00 4.371862335851689707e+00 +3.518187055584233447e-02 9.149009607340453654e-01 1.731308585527808530e+00 2.636409554038532832e+00 1.039511644556158874e-02 8.940546561581702578e-01 1.768687301372734000e+00 2.720272791975751225e+00 1.773022267734372548e+00 2.686708061846568185e+00 3.574163672481140086e+00 4.456601959360319221e+00 1.785058375430552235e+00 2.677609053994434607e+00 3.577394651983219820e+00 4.521401238246702370e+00 +1.630800462533692555e-02 8.062937208651422827e-01 -1.087322823629116066e-02 9.265748030258412760e-01 1.782092381488261212e+00 2.636760231583281211e+00 1.736802541928208043e+00 2.700756650534651637e+00 1.773850947327528127e+00 2.688151247694821055e+00 1.775728734486518912e+00 2.674133331190276852e+00 3.588979200015995463e+00 4.398803976644347635e+00 3.596940300989493799e+00 4.454562308301145634e+00 diff --git a/1_data_prepare/data/disp-23/reconstruction/calc.py b/1_data_prepare/data/disp-23/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-23/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-23/reconstruction/hpro.log b/1_data_prepare/data/disp-23/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..022815dfd171c1669de212bfa8618721b9f76d7d --- /dev/null +++ b/1_data_prepare/data/disp-23/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 1193 blocks + 10%|████ | 120/1193 [00:15<02:16, 7.89it/s] + 20%|████████ | 240/1193 [00:30<02:00, 7.89it/s] + 30%|████████████ | 360/1193 [00:45<01:46, 7.83it/s] + 40%|████████████████ | 480/1193 [01:03<01:36, 7.38it/s] + 50%|████████████████████ | 600/1193 [01:19<01:20, 7.41it/s] + 60%|████████████████████████▏ | 720/1193 [01:31<00:58, 8.10it/s] + 70%|████████████████████████████▏ | 840/1193 [01:51<00:47, 7.37it/s] + 80%|████████████████████████████████▏ | 960/1193 [02:08<00:32, 7.21it/s] + 91%|████████████████████████████████████▏ | 1080/1193 [02:24<00:15, 7.24it/s] +100%|████████████████████████████████████████| 1193/1193 [02:37<00:00, 7.57it/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-23/scf/diamond.save/C.upf b/1_data_prepare/data/disp-23/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-23/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 0.007324992619 -0.002753082152 0.002538161454 + C 0.117824938697 0.108217596033 0.138665378466 + C 0.986329182420 1.010622533800 0.499039078482 + C 0.129145564366 0.130617486831 0.609965609093 + C 0.003226595896 0.496378781909 -0.000312349624 + C 0.117921736079 0.621287748999 0.132724368976 + C -0.012811628685 0.499720107250 0.508658924033 + C 0.136686697619 0.620464031920 0.625935335944 + C 0.498644909079 -0.001349997819 -0.001582316180 + C 0.619681367182 0.133935467530 0.133530873796 + C 0.495582268962 0.002239075480 0.506426050290 + C 0.625368067086 0.124318877939 0.624029735610 + C 0.500239513959 0.505922303343 0.000197373222 + C 0.617267245946 0.615927029205 0.133394109734 + C 0.501800550509 0.506593142593 0.501113566193 + C 0.645374434209 0.603451557144 0.622189692829 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-23/scf/pw.out b/1_data_prepare/data/disp-23/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..ef496afd1e73416139d7dba0de1d0029f895e2e9 --- /dev/null +++ b/1_data_prepare/data/disp-23/scf/pw.out @@ -0,0 +1,538 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 7: 7 + + 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 + 10087 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) = ( -0.0003039 0.0139486 0.0064657 ) + 2 C tau( 2) = ( 0.3491453 0.3627321 0.3196724 ) + 3 C tau( 3) = ( 2.1349839 2.1006279 2.8241162 ) + 4 C tau( 4) = ( 1.0473427 1.0452610 0.3673604 ) + 5 C tau( 5) = ( 0.7015439 0.0041214 0.7065487 ) + 6 C tau( 6) = ( 1.0663342 0.3544671 1.0454001 ) + 7 C tau( 7) = ( 1.4260633 0.7012340 0.6885926 ) + 8 C tau( 8) = ( 1.7626749 1.0785104 1.0707728 ) + 9 C tau( 9) = ( -0.0041469 0.7029527 0.7032812 ) + 10 C tau( 10) = ( 0.3782545 1.0652030 1.0657751 ) + 11 C tau( 11) = ( 0.7193611 1.4170538 0.7040257 ) + 12 C tau( 12) = ( 1.0583248 1.7669153 1.0602174 ) + 13 C tau( 13) = ( 0.7157613 0.7077246 1.4229277 ) + 14 C tau( 14) = ( 1.0597001 1.0615955 1.7440001 ) + 15 C tau( 15) = ( 1.4251125 1.4183347 1.4260840 ) + 16 C tau( 16) = ( 1.7333185 1.7926064 1.7661067 ) + + 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 = -192.38023869 Ry + estimated scf accuracy < 0.87653783 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.37E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 2.1 secs + + total energy = -192.43496431 Ry + estimated scf accuracy < 0.03058737 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 3.0 secs + + total energy = -192.44715569 Ry + estimated scf accuracy < 0.00086826 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.2 secs + + total energy = -192.44799366 Ry + estimated scf accuracy < 0.00020117 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.14E-07, avg # of iterations = 3.0 + + total cpu time spent up to now is 5.1 secs + + total energy = -192.44807063 Ry + estimated scf accuracy < 0.00003319 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.19E-08, avg # of iterations = 2.8 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.44807588 Ry + estimated scf accuracy < 0.00000279 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.37E-09, avg # of iterations = 5.0 + + total cpu time spent up to now is 7.1 secs + + total energy = -192.44807756 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.30E-10, avg # of iterations = 3.5 + + total cpu time spent up to now is 8.0 secs + + total energy = -192.44807754 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.87E-10, avg # of iterations = 3.0 + + total cpu time spent up to now is 8.9 secs + + total energy = -192.44807761 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.71E-11, avg # of iterations = 4.0 + + total cpu time spent up to now is 9.8 secs + + total energy = -192.44807760 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.71E-11, avg # of iterations = 2.1 + + total cpu time spent up to now is 10.5 secs + + total energy = -192.44807760 Ry + estimated scf accuracy < 1.7E-09 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.60E-12, avg # of iterations = 5.0 + + total cpu time spent up to now is 11.7 secs + + total energy = -192.44807760 Ry + estimated scf accuracy < 1.3E-09 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.97E-12, avg # of iterations = 2.1 + + total cpu time spent up to now is 12.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1833 -2.7302 -2.4581 -2.4514 -2.1705 -0.4826 -0.1303 -0.0855 + 0.0695 0.3593 0.4434 0.5061 0.7290 0.8830 1.0702 6.7216 + 6.8862 6.9888 7.0795 7.1269 7.2427 9.8905 10.0398 10.2276 + 10.6264 10.6582 10.8104 11.0003 11.1177 13.1624 13.3237 13.9980 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4325 -5.1559 -2.7266 -2.5347 -2.2260 -1.7120 -1.5429 -1.2785 + 1.0214 1.2666 1.5769 2.9247 3.1253 3.3697 3.9863 5.4854 + 5.6455 5.8133 7.3174 7.6673 7.7938 8.1676 8.3311 8.5713 + 9.3059 9.5342 9.6246 9.7253 10.5240 11.3159 12.3588 12.8352 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1716 -4.2920 -3.7987 -3.5252 -3.3687 -3.1338 0.8215 1.0290 + 1.0408 1.3067 2.4801 2.7328 2.9870 3.1175 5.3150 5.4282 + 5.5669 5.6554 6.1768 7.2201 7.5751 7.7453 7.8405 8.0260 + 8.3105 9.7416 10.2601 10.5494 10.7349 10.8991 11.0178 11.4970 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.2463 -5.3908 -5.3424 -3.3333 -3.1389 -0.8481 -0.5527 -0.4874 + 1.3983 1.4883 2.4810 3.9234 4.3749 4.6427 5.5556 5.6202 + 5.9373 6.0098 6.1690 6.3778 7.2898 7.3296 7.8981 8.1760 + 8.4523 8.7442 8.9406 9.3785 9.5944 9.9972 10.2518 11.9052 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4231 -5.1989 -2.6546 -2.4910 -2.3109 -1.7100 -1.4984 -1.3375 + 1.1153 1.2910 1.5326 3.0010 3.1247 3.3852 3.9377 5.3860 + 5.5205 5.7980 7.5377 7.7245 7.8122 8.0055 8.1738 8.5636 + 9.2372 9.3588 9.5725 9.8521 10.8745 11.3705 12.3158 12.8177 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4234 -5.1879 -2.7677 -2.4877 -2.2562 -1.6996 -1.5840 -1.1988 + 1.0896 1.3598 1.5890 2.8590 3.1170 3.4376 3.9213 5.3189 + 5.5696 5.7525 7.5192 7.7190 7.7975 7.9175 8.2198 8.5365 + 9.3235 9.4803 9.5525 9.8601 10.9299 11.4121 12.1954 12.7697 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4262 -5.1859 -2.6188 -2.4882 -2.2851 -1.6900 -1.5385 -1.3244 + 1.0853 1.2026 1.3873 2.8415 2.9910 3.2127 4.1285 5.7562 + 5.8762 6.0730 7.3984 7.5403 7.6550 8.3982 8.5172 8.7736 + 9.0066 9.1553 9.3517 9.9923 10.9828 11.1180 12.2409 12.3605 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1758 -4.2681 -3.7682 -3.5376 -3.3695 -3.1813 0.7707 0.9751 + 1.2549 1.2990 2.5329 2.6691 2.8714 3.0927 5.2652 5.3790 + 5.6053 5.7106 6.2138 7.3227 7.4456 7.7593 7.9438 8.0246 + 8.2046 9.9566 10.3884 10.5426 10.6610 10.8096 10.9310 11.4462 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1757 -4.2799 -3.7133 -3.5950 -3.3199 -3.2114 0.7139 0.9753 + 1.1839 1.3461 2.5127 2.7686 2.9173 3.0891 5.2671 5.4411 + 5.5794 5.7111 6.1662 7.2876 7.4979 7.7169 7.8985 8.0174 + 8.2661 9.9306 10.1279 10.5410 10.6325 10.8086 11.2528 11.4387 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1829 -5.5019 -5.3519 -3.3028 -3.0816 -0.9423 -0.6261 -0.4744 + 1.5982 1.8363 2.2918 3.7902 4.6472 4.9484 5.1214 5.4130 + 5.7444 5.9224 6.2050 6.2676 7.2785 7.3998 7.7876 8.1100 + 8.4074 8.6335 8.9554 9.5912 9.7019 9.9682 10.1892 12.3535 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1948 -5.5836 -5.2327 -3.2450 -3.1516 -0.8844 -0.6615 -0.4648 + 1.4808 1.5929 2.4355 4.0163 4.3958 4.5600 5.4840 5.5508 + 5.8291 5.9650 6.1966 6.4447 7.1242 7.4145 7.8112 8.4354 + 8.5008 8.7754 8.9403 9.2478 9.7232 9.8616 10.2971 11.9371 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.2312 -5.5074 -5.2409 -3.4214 -3.0488 -0.9220 -0.5983 -0.4571 + 1.5023 1.8638 2.2780 3.8293 4.4948 4.9058 5.1013 5.3725 + 5.8893 6.1058 6.2399 6.3758 7.1362 7.4133 7.6382 8.2857 + 8.4024 8.7675 8.8743 9.3867 9.7635 9.9633 10.2883 12.2286 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2219 -5.5654 -5.1910 -3.3406 -3.1307 -0.8273 -0.7470 -0.3972 + 1.4003 1.8625 2.3226 3.8471 4.5880 4.8309 5.2009 5.5817 + 5.8178 5.9757 6.1650 6.2847 7.2353 7.5889 7.6490 8.1452 + 8.4119 8.6629 8.8226 9.5008 9.7338 9.9201 10.2540 12.3247 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2033 -5.5387 -5.2682 -3.3428 -3.0478 -0.9524 -0.6554 -0.4194 + 1.5367 1.5890 2.4396 3.9457 4.3387 4.7150 5.3690 5.5687 + 5.7793 5.9470 6.2211 6.4628 7.2478 7.3864 7.9126 8.3293 + 8.4115 8.7293 8.8744 9.2070 9.7344 10.0515 10.3289 11.8960 + + highest occupied level (ev): 13.9980 + +! total energy = -192.44807760 Ry + estimated scf accuracy < 9.4E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.58326988 Ry + hartree contribution = 15.64353873 Ry + xc contribution = -69.44646158 Ry + ewald contribution = -204.22842464 Ry + + convergence has been achieved in 13 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00708622 -0.08443475 -0.07378185 + atom 2 type 1 force = 0.00096913 -0.03470888 0.15168117 + atom 3 type 1 force = -0.06597115 0.11245155 -0.00418029 + atom 4 type 1 force = 0.06870765 0.06657537 -0.07894738 + atom 5 type 1 force = 0.01202300 0.00184269 -0.04007853 + atom 6 type 1 force = -0.01848911 -0.01829655 0.04996035 + atom 7 type 1 force = -0.11175293 0.10166907 0.14162154 + atom 8 type 1 force = 0.06874934 -0.06581123 -0.06017100 + atom 9 type 1 force = 0.04619986 0.04968899 -0.01423672 + atom 10 type 1 force = -0.09571555 -0.00382896 -0.02279554 + atom 11 type 1 force = -0.07257313 -0.01437267 0.02936571 + atom 12 type 1 force = 0.05602729 -0.00811551 -0.03968206 + atom 13 type 1 force = -0.03482918 0.00926170 -0.08550455 + atom 14 type 1 force = 0.01131591 0.00088226 0.14147804 + atom 15 type 1 force = -0.07296589 0.00145195 -0.06302175 + atom 16 type 1 force = 0.21539095 -0.11425505 -0.03170715 + The non-local contrib. to forces + atom 1 type 1 force = 0.01365118 -0.04387839 -0.05639222 + atom 2 type 1 force = 0.01268792 -0.03389759 0.11674585 + atom 3 type 1 force = -0.05745489 0.08632422 0.01021003 + atom 4 type 1 force = 0.05968530 0.05982680 -0.06780584 + atom 5 type 1 force = 0.02433350 -0.00435470 -0.01623240 + atom 6 type 1 force = -0.02055441 0.00042977 0.04923148 + atom 7 type 1 force = -0.08416016 0.05053264 0.08304867 + atom 8 type 1 force = 0.03149176 -0.05173618 -0.05676816 + atom 9 type 1 force = 0.02603175 0.01935082 -0.01684134 + atom 10 type 1 force = -0.07966202 -0.00856460 -0.02763806 + atom 11 type 1 force = -0.03739263 -0.02562676 0.03140529 + atom 12 type 1 force = 0.02402399 0.00814633 -0.01755494 + atom 13 type 1 force = -0.03478208 0.02553885 -0.05632839 + atom 14 type 1 force = 0.01258467 0.00374247 0.09300867 + atom 15 type 1 force = -0.05170652 0.00385692 -0.05372642 + atom 16 type 1 force = 0.16099138 -0.09191569 -0.01578711 + The ionic contribution to forces + atom 1 type 1 force = -0.53543694 -0.63937137 -0.15267793 + atom 2 type 1 force = -0.06575510 0.07068455 0.56987841 + atom 3 type 1 force = -0.01516243 0.64861905 -0.30165915 + atom 4 type 1 force = -0.04155330 0.35464067 -0.35682106 + atom 5 type 1 force = -0.08601491 -0.12332708 0.02833373 + atom 6 type 1 force = -0.15762156 -0.15466498 0.12174389 + atom 7 type 1 force = 0.03988375 0.57842324 0.72224606 + atom 8 type 1 force = 0.23140443 -0.19062669 -0.04947034 + atom 9 type 1 force = 0.16024620 0.29951073 0.24259900 + atom 10 type 1 force = -0.53023734 -0.11174336 -0.19579414 + atom 11 type 1 force = -0.32399931 0.29841618 -0.49652416 + atom 12 type 1 force = 0.33657799 0.02101230 -0.30467164 + atom 13 type 1 force = -0.06125146 -0.58500492 -0.09334494 + atom 14 type 1 force = 0.07150678 0.04759248 0.54771670 + atom 15 type 1 force = 0.13727976 -0.07662087 -0.12859104 + atom 16 type 1 force = 0.84013343 -0.43753992 -0.15296339 + The local contribution to forces + atom 1 type 1 force = 0.51217572 0.59293767 0.13247150 + atom 2 type 1 force = 0.05527167 -0.07213615 -0.52701067 + atom 3 type 1 force = 0.00441617 -0.61579095 0.28608026 + atom 4 type 1 force = 0.05323361 -0.34481597 0.34118373 + atom 5 type 1 force = 0.07410587 0.12908121 -0.05449062 + atom 6 type 1 force = 0.15863304 0.13684168 -0.11891637 + atom 7 type 1 force = -0.07123422 -0.52113774 -0.65520183 + atom 8 type 1 force = -0.19269790 0.17182116 0.04372426 + atom 9 type 1 force = -0.13808631 -0.26716751 -0.23982501 + atom 10 type 1 force = 0.50867372 0.11586894 0.19911412 + atom 11 type 1 force = 0.28512719 -0.28522263 0.49280309 + atom 12 type 1 force = -0.30149481 -0.03834473 0.28156764 + atom 13 type 1 force = 0.05929611 0.56560251 0.06174501 + atom 14 type 1 force = -0.07183639 -0.04889751 -0.49332521 + atom 15 type 1 force = -0.16113537 0.07490541 0.11661014 + atom 16 type 1 force = -0.77413390 0.40856966 0.13490915 + The core correction contribution to forces + atom 1 type 1 force = 0.00251805 0.00587684 0.00281730 + atom 2 type 1 force = -0.00123846 0.00064115 -0.00792946 + atom 3 type 1 force = 0.00223064 -0.00669501 0.00118771 + atom 4 type 1 force = -0.00265935 -0.00307274 0.00449357 + atom 5 type 1 force = -0.00040231 0.00044256 0.00231669 + atom 6 type 1 force = 0.00105084 -0.00090584 -0.00209581 + atom 7 type 1 force = 0.00375812 -0.00614831 -0.00847167 + atom 8 type 1 force = -0.00144650 0.00473384 0.00234451 + atom 9 type 1 force = -0.00199272 -0.00200595 -0.00016858 + atom 10 type 1 force = 0.00550786 0.00060760 0.00152120 + atom 11 type 1 force = 0.00369288 -0.00193890 0.00167625 + atom 12 type 1 force = -0.00307683 0.00107271 0.00097361 + atom 13 type 1 force = 0.00190798 0.00311960 0.00242430 + atom 14 type 1 force = -0.00093794 -0.00155789 -0.00591959 + atom 15 type 1 force = 0.00260192 -0.00068912 0.00268424 + atom 16 type 1 force = -0.01159682 0.00662898 0.00213120 + 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 = 0.00000575 0.00000051 -0.00000047 + atom 2 type 1 force = 0.00000308 -0.00000083 -0.00000292 + atom 3 type 1 force = -0.00000065 -0.00000576 0.00000089 + atom 4 type 1 force = 0.00000137 -0.00000337 0.00000227 + atom 5 type 1 force = 0.00000084 0.00000071 -0.00000589 + atom 6 type 1 force = 0.00000297 0.00000283 -0.00000281 + atom 7 type 1 force = -0.00000043 -0.00000076 0.00000035 + atom 8 type 1 force = -0.00000246 -0.00000333 -0.00000123 + atom 9 type 1 force = 0.00000092 0.00000090 -0.00000075 + atom 10 type 1 force = 0.00000222 0.00000249 0.00000137 + atom 11 type 1 force = -0.00000127 -0.00000055 0.00000528 + atom 12 type 1 force = -0.00000307 -0.00000211 0.00000330 + atom 13 type 1 force = 0.00000026 0.00000567 -0.00000051 + atom 14 type 1 force = -0.00000122 0.00000274 -0.00000250 + atom 15 type 1 force = -0.00000569 -0.00000037 0.00000137 + atom 16 type 1 force = -0.00000315 0.00000193 0.00000304 + + Total force = 0.503832 Total SCF correction = 0.000019 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.41s CPU 0.51s WALL ( 1 calls) + electrons : 10.59s CPU 11.94s WALL ( 1 calls) + forces : 0.11s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.39s CPU 0.48s 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 : 9.49s CPU 10.66s WALL ( 13 calls) + sum_band : 1.00s 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 : 0.18s CPU 0.20s WALL ( 392 calls) + init_us_2:cp : 0.18s CPU 0.19s WALL ( 392 calls) + cegterg : 9.06s CPU 10.22s WALL ( 182 calls) + + Called by *egterg: + cdiaghg : 0.78s CPU 0.79s WALL ( 783 calls) + h_psi : 7.24s CPU 8.45s WALL ( 797 calls) + g_psi : 0.02s CPU 0.02s WALL ( 601 calls) + + Called by h_psi: + h_psi:calbec : 0.77s CPU 0.84s WALL ( 797 calls) + vloc_psi : 5.50s CPU 6.62s WALL ( 797 calls) + add_vuspsi : 0.92s CPU 0.94s WALL ( 797 calls) + + General routines + calbec : 0.83s CPU 0.89s WALL ( 853 calls) + fft : 0.04s CPU 0.05s WALL ( 150 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 5.91s CPU 7.10s WALL ( 44006 calls) + + Parallel routines + + PWSCF : 11.16s CPU 12.66s WALL + + + This run was terminated on: 13: 7:20 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-23/scf/pw2bgw.in b/1_data_prepare/data/disp-23/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-23/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-23/scf/pw2bgw.out b/1_data_prepare/data/disp-23/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..48ca740b570c9c50229a87d1f94b5cb1e5741ee6 --- /dev/null +++ b/1_data_prepare/data/disp-23/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:43: 7 + + 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 + 13676 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: 7 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-31/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-31/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-31/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-31/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-31/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-31/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-31/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-31/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-31/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-31/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-31/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-31/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-31/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-31/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-31/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-31/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-31/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..6c288c8cc241ba0373cae6e2d130e114314f8afc --- /dev/null +++ b/1_data_prepare/data/disp-31/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +3.314406341094639635e-02 8.269084020714451144e-01 1.757069164787922855e+00 2.676313577120273290e+00 1.795537657823567779e+00 2.587211860382670814e+00 3.631487635376037915e+00 4.397535085366673258e+00 -2.902617247002862652e-02 9.114835759080885946e-01 1.843331573151586245e+00 2.675984408021925276e+00 1.777452591427483908e+00 2.653377083280435311e+00 3.653348190219483538e+00 4.505379538704965547e+00 +5.867369283669602448e-02 9.117343970036274614e-01 1.812818199776194295e+00 2.690691648902580724e+00 1.300841556263908072e-01 9.294170804600013769e-01 1.817159066398136513e+00 2.664798835427267587e+00 1.812928919060186050e+00 2.615455845220051589e+00 3.536510852515344361e+00 4.419505081512917322e+00 1.804476621038259898e+00 2.711369066151709806e+00 3.547018188443056719e+00 4.387831710538976360e+00 +9.051077930485009609e-03 8.591821547616663723e-01 6.191415353177914804e-02 9.768607466043008891e-01 1.811775481121126852e+00 2.694307917517042572e+00 1.776577199661509177e+00 2.632723975599999822e+00 1.866995224021775979e+00 2.697480131682218563e+00 1.776799140527298482e+00 2.707664019958176294e+00 3.522625388850995076e+00 4.440108339547975902e+00 3.578234233994158409e+00 4.370709556598416867e+00 diff --git a/1_data_prepare/data/disp-31/reconstruction/calc.py b/1_data_prepare/data/disp-31/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-31/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-31/reconstruction/hpro.log b/1_data_prepare/data/disp-31/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..7ed779cb0e44185a538ab6379ab359975e6cfdf9 --- /dev/null +++ b/1_data_prepare/data/disp-31/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 1213 blocks + 10%|████ | 122/1213 [00:12<01:53, 9.58it/s] + 20%|████████ | 244/1213 [00:28<01:54, 8.50it/s] + 30%|████████████ | 366/1213 [00:42<01:40, 8.41it/s] + 40%|████████████████ | 488/1213 [01:00<01:33, 7.74it/s] + 50%|████████████████████ | 610/1213 [01:16<01:17, 7.79it/s] + 60%|████████████████████████▏ | 732/1213 [01:32<01:03, 7.61it/s] + 70%|████████████████████████████▏ | 854/1213 [01:48<00:46, 7.66it/s] + 80%|████████████████████████████████▏ | 976/1213 [02:06<00:31, 7.43it/s] + 91%|████████████████████████████████████▏ | 1098/1213 [02:23<00:15, 7.26it/s] +100%|████████████████████████████████████████| 1213/1213 [02:40<00:00, 7.55it/s] +Done, elapsed time: 160.7s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:44 + diff --git a/1_data_prepare/data/disp-31/scf/diamond.save/C.upf b/1_data_prepare/data/disp-31/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-31/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 0.004847309697 -0.002309861439 0.011601721106 + C 0.132325224320 0.108544457573 0.123277354202 + C 1.016493298093 1.000864188190 0.491725990087 + C 0.138945727365 0.134914868999 0.615383302808 + C 0.020510510095 0.487416454380 0.015958274797 + C 0.145292001438 0.610050841075 0.115267875505 + C -0.005291753482 0.503350963126 0.514727993337 + C 0.126154713518 0.611923216756 0.620915327731 + C 0.519897717680 0.003509970915 -0.011647389611 + C 0.616968377322 0.139263787918 0.116268473504 + C 0.486400115239 0.011721315001 0.505052325126 + C 0.623939542515 0.135147651680 0.615058238350 + C 0.497567903103 0.489991780415 0.008312843237 + C 0.630515885240 0.614257970211 0.129610009879 + C 0.486670063701 0.516479427829 0.507728083402 + C 0.596181907928 0.629136163112 0.633936318411 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-31/scf/pw.out b/1_data_prepare/data/disp-31/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..1d41480a7ddce8afa3d92c298e169d14345598a8 --- /dev/null +++ b/1_data_prepare/data/disp-31/scf/pw.out @@ -0,0 +1,529 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 8:53 + + 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 + 9826 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) = ( 0.0131407 0.0232624 0.0035885 ) + 2 C tau( 2) = ( 0.3278455 0.3614766 0.3406412 ) + 3 C tau( 3) = ( 2.1108413 2.1329442 2.8529743 ) + 4 C tau( 4) = ( 1.0610818 1.0667823 0.3872974 ) + 5 C tau( 5) = ( 0.7118794 0.0515747 0.7183172 ) + 6 C tau( 6) = ( 1.0257556 0.3684873 1.0682161 ) + 7 C tau( 7) = ( 1.4397811 0.7204516 0.7043621 ) + 8 C tau( 8) = ( 1.7434970 1.0565166 1.0437998 ) + 9 C tau( 9) = ( -0.0115080 0.7187745 0.7402103 ) + 10 C tau( 10) = ( 0.3613772 1.0369535 1.0694738 ) + 11 C tau( 11) = ( 0.7308283 1.4021255 0.7044501 ) + 12 C tau( 12) = ( 1.0609513 1.7522075 1.0735114 ) + 13 C tau( 13) = ( 0.7047092 0.7154234 1.3966203 ) + 14 C tau( 14) = ( 1.0519882 1.0749803 1.7603761 ) + 15 C tau( 15) = ( 1.4484482 1.4062913 1.4186676 ) + 16 C tau( 16) = ( 1.7862542 1.7396499 1.7328614 ) + + 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 = -192.29206466 Ry + estimated scf accuracy < 0.89814859 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.40E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.35377684 Ry + estimated scf accuracy < 0.03304690 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.16E-05, avg # of iterations = 3.0 + + total cpu time spent up to now is 2.8 secs + + total energy = -192.36683902 Ry + estimated scf accuracy < 0.00152338 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.38E-06, avg # of iterations = 4.6 + + total cpu time spent up to now is 3.9 secs + + total energy = -192.36782653 Ry + estimated scf accuracy < 0.00040450 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.32E-07, avg # of iterations = 3.3 + + total cpu time spent up to now is 4.9 secs + + total energy = -192.36798925 Ry + estimated scf accuracy < 0.00014397 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.25E-07, avg # of iterations = 2.1 + + total cpu time spent up to now is 5.5 secs + + total energy = -192.36799052 Ry + estimated scf accuracy < 0.00002167 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.39E-08, avg # of iterations = 5.1 + + total cpu time spent up to now is 6.7 secs + + total energy = -192.36800374 Ry + estimated scf accuracy < 0.00000953 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.49E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.3 secs + + total energy = -192.36800249 Ry + estimated scf accuracy < 0.00000325 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.08E-09, avg # of iterations = 3.6 + + total cpu time spent up to now is 8.2 secs + + total energy = -192.36800372 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.27E-10, avg # of iterations = 4.3 + + total cpu time spent up to now is 9.1 secs + + total energy = -192.36800369 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.27E-10, avg # of iterations = 2.4 + + total cpu time spent up to now is 9.9 secs + + total energy = -192.36800371 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.01E-11, avg # of iterations = 4.9 + + total cpu time spent up to now is 10.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.2388 -2.7987 -2.6241 -2.5002 -2.2435 -0.6663 -0.3140 -0.0791 + 0.0666 0.2599 0.4348 0.6063 0.8411 0.9874 1.1522 6.7011 + 6.7209 6.9159 7.0813 7.1410 7.3803 9.6123 9.7862 10.2645 + 10.3793 10.7465 10.9824 11.1580 11.4596 12.3994 13.7828 14.2734 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4804 -5.2755 -2.8949 -2.5359 -2.2780 -1.6655 -1.5424 -1.1186 + 0.7162 1.2525 1.4270 2.5729 3.0381 3.2262 4.1836 5.6428 + 6.0122 6.1203 7.3220 7.4575 7.6941 8.1795 8.4718 8.8169 + 9.1605 9.2684 9.4844 10.0245 10.5272 11.4446 11.8203 12.8040 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.2432 -4.4795 -3.6778 -3.5709 -3.4237 -3.1865 0.5255 0.9735 + 1.1268 1.3902 2.2538 2.8739 2.9816 3.0691 5.2119 5.3196 + 5.6682 5.7895 6.1006 7.1432 7.4686 7.6581 7.8833 8.1970 + 8.2805 9.8169 10.1476 10.3879 10.4710 10.9214 11.4125 11.6511 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.2897 -5.6121 -5.3330 -3.3665 -2.9908 -1.1363 -0.7168 -0.2533 + 1.0369 1.6758 2.6353 3.7866 4.0036 4.6037 5.4698 5.7636 + 5.8575 6.1125 6.2546 6.4220 6.9717 7.3429 8.1049 8.2740 + 8.5102 8.7724 9.0085 9.1699 9.4201 10.2383 10.6109 11.6112 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4881 -5.2468 -2.7858 -2.6785 -2.4402 -1.7165 -1.5357 -1.2133 + 1.2468 1.3646 1.5594 3.0054 3.3242 3.5105 3.9092 5.0537 + 5.1962 5.4229 7.3718 7.5521 7.7977 8.0111 8.0549 8.2961 + 9.1966 9.6424 9.7261 10.0207 10.8698 11.4117 12.6452 12.9263 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.5133 -5.1577 -2.8818 -2.5870 -2.3272 -1.6735 -1.5812 -1.3209 + 0.8577 1.4100 1.5489 2.7206 3.1138 3.3578 3.9781 5.4648 + 5.6995 5.9374 7.2885 7.5980 7.8069 8.1042 8.2496 8.5657 + 9.3431 9.4460 9.7494 9.8454 10.4446 11.5608 11.8195 13.1757 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4925 -5.2220 -2.8938 -2.6883 -2.2529 -1.6917 -1.4847 -1.1667 + 0.7633 1.3380 1.6023 2.5733 3.0387 3.4158 4.0228 5.4902 + 5.7787 5.9703 7.3202 7.5481 7.8339 8.0095 8.2801 8.6776 + 9.2700 9.4765 9.5860 9.9116 10.4305 11.6542 11.9052 13.0348 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.2403 -4.4967 -3.8098 -3.4112 -3.3476 -3.2707 0.5502 0.9733 + 1.0665 1.4417 2.3523 2.7844 2.8970 3.1418 5.1844 5.3402 + 5.5406 5.7707 6.1367 7.1686 7.4706 7.6673 7.8595 8.0849 + 8.4419 9.8546 10.1552 10.3932 10.6636 10.9097 11.1890 11.7067 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.2438 -4.4477 -3.7234 -3.6034 -3.4050 -3.1685 0.6174 0.8232 + 1.1378 1.4245 2.5083 2.7383 2.8950 3.0977 5.2066 5.2682 + 5.6864 5.7489 6.0545 7.2384 7.3556 7.6686 7.9622 8.1016 + 8.3177 9.9282 10.1473 10.3848 10.5882 10.7832 11.2752 11.8061 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.3917 -5.5211 -5.2145 -3.3342 -3.2859 -0.9558 -0.7016 -0.4745 + 1.6948 1.7990 2.1358 3.8323 4.7139 4.8744 5.1063 5.1939 + 5.7092 5.8826 6.1169 6.2762 7.1934 7.4088 7.7972 8.2034 + 8.4406 8.5899 8.8103 9.4447 9.7933 10.0981 10.1941 12.6480 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.3170 -5.5202 -5.3821 -3.3764 -3.0848 -1.0455 -0.6747 -0.4750 + 1.6401 1.7932 2.2371 3.8466 4.5537 4.9701 5.0614 5.2084 + 5.7319 5.8624 6.1101 6.3173 7.0910 7.3589 7.7247 8.2090 + 8.5117 8.6742 8.9571 9.3725 9.8733 9.9659 10.3528 12.5365 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.3676 -5.5059 -5.2944 -3.3905 -3.1060 -1.0391 -0.6614 -0.3273 + 1.0628 1.6837 2.5198 3.8752 4.1004 4.5345 5.3976 5.6620 + 5.9791 6.1256 6.2470 6.3628 6.9614 7.4375 8.0803 8.3282 + 8.4994 8.8083 9.0208 9.0826 9.3792 10.2689 10.5288 11.7208 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2618 -5.6545 -5.3408 -3.2453 -3.1193 -1.1380 -0.7280 -0.3648 + 1.5808 1.6415 2.3291 3.9355 4.5543 4.7150 5.2147 5.3649 + 5.6279 5.9226 5.9665 6.4827 7.1322 7.4174 7.7540 8.3892 + 8.5079 8.7597 8.8250 9.4349 9.5044 9.9651 10.5077 12.3233 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.4118 -5.4604 -5.2325 -3.4755 -3.1516 -0.8408 -0.7978 -0.3506 + 1.0328 1.8714 2.4778 3.8622 4.2277 4.5600 5.2272 5.6847 + 5.8400 6.1226 6.2409 6.3466 6.9506 7.6443 7.9680 8.1979 + 8.4324 8.6324 8.8667 9.2961 9.4647 10.2642 10.5293 12.0291 + + highest occupied level (ev): 14.2734 + +! total energy = -192.36800371 Ry + estimated scf accuracy < 9.9E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 64.94805006 Ry + hartree contribution = 15.93333509 Ry + xc contribution = -69.47647993 Ry + ewald contribution = -203.77290893 Ry + + convergence has been achieved in 12 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.10662475 -0.10083481 -0.02181935 + atom 2 type 1 force = 0.09148756 0.08308704 0.11958783 + atom 3 type 1 force = 0.02128214 -0.03517423 -0.08279140 + atom 4 type 1 force = 0.07370495 -0.04163782 -0.15305133 + atom 5 type 1 force = -0.09911608 -0.18730176 -0.11799740 + atom 6 type 1 force = 0.22394714 0.00292933 -0.02920721 + atom 7 type 1 force = -0.11777630 -0.10164510 -0.04611717 + atom 8 type 1 force = 0.19376711 0.05868721 0.08998934 + atom 9 type 1 force = -0.03554865 -0.04660656 -0.11879924 + atom 10 type 1 force = -0.06545756 0.15835706 -0.04227640 + atom 11 type 1 force = -0.08609945 0.04664031 0.06419887 + atom 12 type 1 force = 0.00289680 0.08350408 0.02154116 + atom 13 type 1 force = 0.01787864 -0.01820915 0.11901847 + atom 14 type 1 force = 0.04484591 0.00977043 0.09197699 + atom 15 type 1 force = -0.18171602 -0.02739738 -0.05734027 + atom 16 type 1 force = 0.02252855 0.11583137 0.16308710 + The non-local contrib. to forces + atom 1 type 1 force = -0.07224078 -0.05418584 0.00099803 + atom 2 type 1 force = 0.08787483 0.03922348 0.08854661 + atom 3 type 1 force = 0.02411145 -0.04039486 -0.06458943 + atom 4 type 1 force = 0.02635143 -0.03047799 -0.11970458 + atom 5 type 1 force = -0.05624234 -0.14961092 -0.06926133 + atom 6 type 1 force = 0.14763759 -0.01018686 -0.03241935 + atom 7 type 1 force = -0.09280911 -0.03211214 -0.01323996 + atom 8 type 1 force = 0.12276953 0.04555014 0.08884911 + atom 9 type 1 force = 0.01219632 -0.02980116 -0.09530840 + atom 10 type 1 force = -0.04369853 0.11281588 -0.01633628 + atom 11 type 1 force = -0.06303017 0.02860892 0.03538683 + atom 12 type 1 force = 0.01127745 0.06197948 -0.01968856 + atom 13 type 1 force = 0.01049502 -0.03284759 0.07515241 + atom 14 type 1 force = 0.03103768 -0.01515158 0.04605410 + atom 15 type 1 force = -0.13417859 0.00826533 -0.03769350 + atom 16 type 1 force = -0.01005502 0.09431762 0.12859084 + The ionic contribution to forces + atom 1 type 1 force = -0.32887792 -0.54242759 -0.76246847 + atom 2 type 1 force = -0.02967167 0.15662223 0.13993260 + atom 3 type 1 force = 0.45238024 0.13195609 -0.56681230 + atom 4 type 1 force = 0.50399782 -0.35028994 -0.98167410 + atom 5 type 1 force = 0.07137613 -0.86846708 -0.50345239 + atom 6 type 1 force = 1.28090918 -0.35580538 -0.08873844 + atom 7 type 1 force = 0.32712204 -1.26834778 -0.52677804 + atom 8 type 1 force = 1.04559922 -0.22100174 -0.21681801 + atom 9 type 1 force = -0.73232369 0.31427657 -0.26715206 + atom 10 type 1 force = -0.61209938 1.01632326 -0.10163373 + atom 11 type 1 force = -0.83005836 0.75000089 0.44433686 + atom 12 type 1 force = -0.52972652 0.43895274 0.38371708 + atom 13 type 1 force = 0.18123665 0.39738268 1.12727106 + atom 14 type 1 force = -0.22196826 0.03877191 0.57720577 + atom 15 type 1 force = -0.59998372 -0.11669567 0.28430362 + atom 16 type 1 force = 0.02208821 0.47874882 1.05876053 + The local contribution to forces + atom 1 type 1 force = 0.28839117 0.48979079 0.73520329 + atom 2 type 1 force = 0.03663192 -0.10937311 -0.10178557 + atom 3 type 1 force = -0.45224305 -0.12658143 0.54401277 + atom 4 type 1 force = -0.45228730 0.33597756 0.93855158 + atom 5 type 1 force = -0.11880234 0.82081759 0.44916702 + atom 6 type 1 force = -1.19148625 0.36895237 0.09143374 + atom 7 type 1 force = -0.35603093 1.18945146 0.48997730 + atom 8 type 1 force = -0.96416140 0.23736518 0.22139239 + atom 9 type 1 force = 0.68291826 -0.33205853 0.23750672 + atom 10 type 1 force = 0.58721238 -0.96094582 0.07399909 + atom 11 type 1 force = 0.79911696 -0.72755852 -0.41115673 + atom 12 type 1 force = 0.52026297 -0.41470352 -0.34063162 + atom 13 type 1 force = -0.17240740 -0.38248960 -1.07457097 + atom 14 type 1 force = 0.23579502 -0.01454135 -0.52829325 + atom 15 type 1 force = 0.54380475 0.07995777 -0.30582512 + atom 16 type 1 force = 0.01189182 -0.45029384 -1.01447396 + The core correction contribution to forces + atom 1 type 1 force = 0.00610444 0.00598930 0.00445349 + atom 2 type 1 force = -0.00334986 -0.00338884 -0.00710508 + atom 3 type 1 force = -0.00296635 -0.00015691 0.00459848 + atom 4 type 1 force = -0.00435242 0.00315377 0.00977562 + atom 5 type 1 force = 0.00454918 0.00995802 0.00554538 + atom 6 type 1 force = -0.01311450 -0.00002992 0.00051921 + atom 7 type 1 force = 0.00394200 0.00936681 0.00392198 + atom 8 type 1 force = -0.01044228 -0.00322339 -0.00343612 + atom 9 type 1 force = 0.00165847 0.00097216 0.00615213 + atom 10 type 1 force = 0.00312781 -0.00983817 0.00169894 + atom 11 type 1 force = 0.00787681 -0.00440854 -0.00436768 + atom 12 type 1 force = 0.00108633 -0.00272578 -0.00185562 + atom 13 type 1 force = -0.00144432 -0.00025330 -0.00883019 + atom 14 type 1 force = -0.00002092 0.00069015 -0.00299188 + atom 15 type 1 force = 0.00863872 0.00107605 0.00187236 + atom 16 type 1 force = -0.00139556 -0.00693815 -0.00979427 + 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 = -0.00000152 -0.00000131 -0.00000574 + atom 2 type 1 force = 0.00000248 0.00000343 -0.00000079 + atom 3 type 1 force = -0.00000000 0.00000304 -0.00000096 + atom 4 type 1 force = -0.00000442 -0.00000106 0.00000011 + atom 5 type 1 force = 0.00000345 0.00000078 0.00000387 + atom 6 type 1 force = 0.00000127 -0.00000072 -0.00000243 + atom 7 type 1 force = -0.00000015 -0.00000328 0.00000151 + atom 8 type 1 force = 0.00000218 -0.00000281 0.00000192 + atom 9 type 1 force = 0.00000213 0.00000456 0.00000232 + atom 10 type 1 force = 0.00000031 0.00000207 -0.00000447 + atom 11 type 1 force = -0.00000455 -0.00000229 -0.00000047 + atom 12 type 1 force = -0.00000328 0.00000131 -0.00000017 + atom 13 type 1 force = -0.00000117 -0.00000119 -0.00000389 + atom 14 type 1 force = 0.00000255 0.00000147 0.00000220 + atom 15 type 1 force = 0.00000296 -0.00000070 0.00000232 + atom 16 type 1 force = -0.00000074 -0.00000291 0.00000391 + + Total force = 0.669926 Total SCF correction = 0.000018 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.47s WALL ( 1 calls) + electrons : 9.56s CPU 10.46s WALL ( 1 calls) + forces : 0.11s 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 : 8.57s CPU 9.33s WALL ( 12 calls) + sum_band : 0.91s CPU 1.04s 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 : 0.18s CPU 0.20s WALL ( 364 calls) + init_us_2:cp : 0.18s CPU 0.20s WALL ( 364 calls) + cegterg : 8.15s CPU 8.90s WALL ( 168 calls) + + Called by *egterg: + cdiaghg : 0.74s CPU 0.75s WALL ( 714 calls) + h_psi : 6.51s CPU 7.30s WALL ( 728 calls) + g_psi : 0.02s CPU 0.02s WALL ( 546 calls) + + Called by h_psi: + h_psi:calbec : 0.71s CPU 0.75s WALL ( 728 calls) + vloc_psi : 4.88s CPU 5.61s WALL ( 728 calls) + add_vuspsi : 0.88s CPU 0.89s WALL ( 728 calls) + + General routines + calbec : 0.75s CPU 0.79s WALL ( 784 calls) + fft : 0.03s CPU 0.04s WALL ( 140 calls) + ffts : 0.00s CPU 0.00s WALL ( 12 calls) + fftw : 5.20s CPU 5.98s WALL ( 39702 calls) + + Parallel routines + + PWSCF : 10.11s CPU 11.15s WALL + + + This run was terminated on: 13: 9: 4 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-31/scf/pw2bgw.in b/1_data_prepare/data/disp-31/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-31/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-31/scf/pw2bgw.out b/1_data_prepare/data/disp-31/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..b81a72e30ca59ac6f4e0e130468192377671520c --- /dev/null +++ b/1_data_prepare/data/disp-31/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:44:23 + + 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 + 13603 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 : 0.05s CPU 0.08s WALL + + + This run was terminated on: 11:44:23 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-38/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-38/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-38/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-38/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-38/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-38/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-38/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-38/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-38/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-38/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-38/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-38/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-38/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-38/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-38/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-38/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-38/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..9afdd18a101c1dfbed3e7afdfb55f69206caeeae --- /dev/null +++ b/1_data_prepare/data/disp-38/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-3.058845452341833054e-02 8.571289504579614471e-01 1.708263980205573240e+00 2.602372423356460462e+00 1.799458724365593953e+00 2.681001302239179651e+00 3.577659829115877432e+00 4.418948704327532617e+00 9.505953422869072023e-02 8.160642798453022762e-01 1.796856331401660789e+00 2.720001913960254480e+00 1.864111030217757481e+00 2.630690387042558420e+00 3.556443485779409386e+00 4.462592591285969412e+00 +-1.851839848618123778e-03 8.214341262903377405e-01 1.821502797017882536e+00 2.659789544441724551e+00 6.702252225832912302e-02 8.837433596539288061e-01 1.745901532291341818e+00 2.729050355182176979e+00 1.780466958170144220e+00 2.585093014529157518e+00 3.592436248861766046e+00 4.434596944573264921e+00 1.828341964620278759e+00 2.567659228289039142e+00 3.517641021386185063e+00 4.447507198057351729e+00 +-2.146511120973663977e-02 8.875947207987183729e-01 4.121987643982147689e-03 8.541421791722905166e-01 1.689741375434520299e+00 2.708817002084573655e+00 1.767547302081197369e+00 2.676315580718440668e+00 1.748079660536243418e+00 2.596043201182769433e+00 1.704440463808268857e+00 2.682589648878768163e+00 3.553573465328603298e+00 4.422792331203297955e+00 3.560437149364291898e+00 4.426249868121677089e+00 diff --git a/1_data_prepare/data/disp-38/reconstruction/calc.py b/1_data_prepare/data/disp-38/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-38/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-38/reconstruction/hpro.log b/1_data_prepare/data/disp-38/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..315990cf473aa2ad12cc12510e21b7831e37cb8c --- /dev/null +++ b/1_data_prepare/data/disp-38/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<02:00, 9.05it/s] + 20%|████████ | 242/1208 [00:29<02:00, 7.99it/s] + 30%|████████████ | 363/1208 [00:48<01:58, 7.13it/s] + 40%|████████████████ | 484/1208 [01:08<01:46, 6.79it/s] + 50%|████████████████████ | 605/1208 [01:25<01:28, 6.84it/s] + 60%|████████████████████████ | 726/1208 [01:38<01:03, 7.53it/s] + 70%|████████████████████████████ | 847/1208 [01:52<00:46, 7.78it/s] + 80%|████████████████████████████████ | 968/1208 [02:08<00:30, 7.82it/s] + 90%|████████████████████████████████████ | 1089/1208 [02:23<00:15, 7.92it/s] +100%|████████████████████████████████████████| 1208/1208 [02:40<00:00, 7.51it/s] +Done, elapsed time: 160.8s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:44 + diff --git a/1_data_prepare/data/disp-38/scf/diamond.save/C.upf b/1_data_prepare/data/disp-38/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-38/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 0.001019274386 -0.007036967468 -0.001538433301 + C 0.119414059038 0.129421018441 0.110873052489 + C 1.016450911765 0.984704677707 0.494203082680 + C 0.127776745282 0.111679991393 0.617888953105 + C -0.005984696762 0.479699688777 0.024774302117 + C 0.127776711534 0.631633718469 0.119978645971 + C -0.009000700138 0.504528399385 0.498460059098 + C 0.138269867144 0.612028866367 0.626812935472 + C 0.481284985517 0.008785006537 0.017864708711 + C 0.611868788711 0.115925773343 0.112855914453 + C 0.490611211594 -0.012775364972 0.516519781163 + C 0.616370154515 0.135687499143 0.626858594410 + C 0.493104065319 0.503131838131 0.019467273563 + C 0.611124358739 0.628794994790 0.108712823749 + C 0.493640971016 0.504519149995 0.492521356890 + C 0.618329755778 0.622558910036 0.628518352130 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-38/scf/pw.out b/1_data_prepare/data/disp-38/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..9d43df67454f0266014bed8f218ab61c25ceb254 --- /dev/null +++ b/1_data_prepare/data/disp-38/scf/pw.out @@ -0,0 +1,547 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:10:30 + + 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 + 9499 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) = ( -0.0121274 -0.0007342 -0.0085103 ) + 2 C tau( 2) = ( 0.3398271 0.3256752 0.3519059 ) + 3 C tau( 3) = ( 2.0914914 2.1363874 2.8300614 ) + 4 C tau( 4) = ( 1.0317663 1.0545305 0.3386430 ) + 5 C tau( 5) = ( 0.7134340 0.0265725 0.6699342 ) + 6 C tau( 6) = ( 1.0629404 0.3503790 1.0739685 ) + 7 C tau( 7) = ( 1.4184399 0.6922001 0.7007820 ) + 8 C tau( 8) = ( 1.7519869 1.0819905 1.0610826 ) + 9 C tau( 9) = ( 0.0376884 0.7059043 0.6930636 ) + 10 C tau( 10) = ( 0.3235462 1.0249155 1.0292569 ) + 11 C tau( 11) = ( 0.7124022 1.4242983 0.6757619 ) + 12 C tau( 12) = ( 1.0784030 1.7581910 1.0635701 ) + 13 C tau( 13) = ( 0.7390668 0.7248853 1.4088903 ) + 14 C tau( 14) = ( 1.0429936 1.0180035 1.7535108 ) + 15 C tau( 15) = ( 1.4100282 1.3946441 1.4116116 ) + 16 C tau( 16) = ( 1.7692904 1.7633095 1.7548816 ) + + 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 = -192.27657575 Ry + estimated scf accuracy < 0.89279149 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.39E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.33556662 Ry + estimated scf accuracy < 0.03155436 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.93E-05, avg # of iterations = 3.0 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.34819570 Ry + estimated scf accuracy < 0.00118793 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.86E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.34912253 Ry + estimated scf accuracy < 0.00034727 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.43E-07, avg # of iterations = 3.3 + + total cpu time spent up to now is 5.1 secs + + total energy = -192.34925789 Ry + estimated scf accuracy < 0.00009177 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.43E-07, avg # of iterations = 2.1 + + total cpu time spent up to now is 5.8 secs + + total energy = -192.34926205 Ry + estimated scf accuracy < 0.00001216 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.90E-08, avg # of iterations = 5.1 + + total cpu time spent up to now is 6.9 secs + + total energy = -192.34926899 Ry + estimated scf accuracy < 0.00000317 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.96E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.6 secs + + total energy = -192.34926849 Ry + estimated scf accuracy < 0.00000131 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.04E-09, avg # of iterations = 3.4 + + total cpu time spent up to now is 8.5 secs + + total energy = -192.34926897 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.19E-10, avg # of iterations = 5.0 + + total cpu time spent up to now is 9.6 secs + + total energy = -192.34926895 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.19E-10, avg # of iterations = 2.5 + + total cpu time spent up to now is 10.4 secs + + total energy = -192.34926895 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.90E-11, avg # of iterations = 4.9 + + total cpu time spent up to now is 11.4 secs + + total energy = -192.34926896 Ry + estimated scf accuracy < 1.2E-09 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.82E-12, avg # of iterations = 2.6 + + total cpu time spent up to now is 12.2 secs + + total energy = -192.34926896 Ry + estimated scf accuracy < 4.8E-10 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.49E-13, avg # of iterations = 3.1 + + 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): + + -8.2299 -2.7753 -2.6823 -2.4379 -2.3018 -0.6884 -0.3694 0.0046 + 0.0952 0.2780 0.3327 0.6365 0.8742 0.9790 1.2292 6.6132 + 6.7039 6.8488 7.1171 7.2057 7.3898 9.6061 9.9385 10.0284 + 10.3266 10.8468 11.0404 11.1417 11.5207 12.9135 13.2747 14.4312 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4847 -5.2032 -2.9842 -2.5258 -2.1840 -1.9047 -1.5032 -1.0392 + 0.7448 1.1977 1.4841 2.5114 2.9273 3.3310 4.2147 5.7134 + 6.0720 6.3589 7.1749 7.2675 7.5368 8.2885 8.6915 9.0135 + 9.1372 9.2584 9.3658 10.1566 10.4847 11.2813 12.2430 12.4011 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.2295 -4.4421 -3.7716 -3.6073 -3.3563 -3.1914 0.7204 0.8663 + 1.0751 1.3152 2.5224 2.6171 2.9396 3.2217 5.1482 5.3429 + 5.6085 5.7431 6.1944 7.2951 7.3924 7.4831 7.9157 8.0934 + 8.4604 9.6914 10.1351 10.5305 10.7661 10.9601 11.1441 11.7138 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.3022 -5.5405 -5.3416 -3.2876 -3.2035 -1.0240 -0.6216 -0.3900 + 1.1620 1.5561 2.5567 3.8762 4.3254 4.4579 5.4625 5.6290 + 5.8917 5.9927 6.2181 6.4335 7.0852 7.4259 7.8445 8.1990 + 8.4733 8.8967 9.0910 9.3892 9.4739 10.0059 10.5937 11.7759 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4756 -5.2606 -2.8130 -2.6101 -2.4180 -1.7128 -1.6156 -1.1316 + 1.1271 1.3227 1.5991 3.0260 3.1787 3.3197 3.9981 5.1258 + 5.2777 5.6208 7.4551 7.5904 7.7118 8.0287 8.1334 8.3922 + 9.3258 9.5374 9.8232 10.0028 10.7873 11.5838 12.1836 13.0629 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4923 -5.1816 -3.0078 -2.6052 -2.1650 -1.8241 -1.5565 -1.1266 + 0.6667 1.4606 1.6721 2.6617 3.1864 3.5077 3.9691 5.2893 + 5.6563 5.8884 7.2281 7.6978 7.8556 7.9659 8.2628 8.6035 + 9.0559 9.5121 9.6875 9.8292 10.6799 11.6609 12.0922 13.1859 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4747 -5.2661 -2.7092 -2.5802 -2.4930 -1.7196 -1.5019 -1.2682 + 1.0229 1.2299 1.5722 2.9387 3.1430 3.2712 4.0193 5.4277 + 5.4932 5.7910 7.3235 7.7800 7.8505 8.0143 8.1570 8.3494 + 9.1556 9.5781 9.6974 9.8777 10.7119 11.5994 12.0956 13.1534 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.2275 -4.3983 -3.9825 -3.6016 -3.3868 -2.9175 0.3685 0.7227 + 1.2990 1.5372 2.3846 2.6686 2.9271 3.3376 5.0567 5.3543 + 5.6220 5.9047 6.1045 7.2053 7.2771 7.5450 7.8848 8.1394 + 8.4798 9.7643 10.0585 10.4676 10.8393 10.9655 11.3192 11.6633 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.2361 -4.4197 -3.6357 -3.5735 -3.4721 -3.2857 0.6386 0.9407 + 1.1663 1.3581 2.5657 2.7162 2.8149 3.0659 5.1739 5.2073 + 5.6567 5.7227 6.1999 7.2470 7.4785 7.5888 7.9233 8.0536 + 8.3247 10.0746 10.3045 10.4701 10.5224 10.8515 11.0981 11.8279 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.3271 -5.5011 -5.3395 -3.4284 -3.1020 -1.0351 -0.7120 -0.4221 + 1.5004 1.9954 2.1821 3.7762 4.5550 4.8930 5.0793 5.2293 + 5.7150 6.0262 6.1419 6.3086 7.1099 7.5029 7.7264 8.0843 + 8.3587 8.7360 8.9332 9.5267 9.7276 10.0313 10.4223 12.5578 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.2502 -5.6052 -5.3842 -3.3349 -3.0599 -1.1047 -0.7458 -0.3966 + 1.5656 1.8615 2.2911 3.7417 4.7164 4.8265 5.1351 5.2260 + 5.5952 5.9074 6.0710 6.3451 7.2368 7.3924 7.8556 8.1374 + 8.2876 8.6687 8.9902 9.5588 9.7218 10.0774 10.3082 12.6354 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.3737 -5.4095 -5.3035 -3.7148 -2.8584 -0.8870 -0.6977 -0.5230 + 1.2482 1.5562 2.5508 3.8209 3.9677 4.8738 5.3833 5.7096 + 5.8732 6.0759 6.1703 6.4426 7.2047 7.4372 7.6489 8.1228 + 8.5843 8.8207 9.1388 9.3140 9.4681 10.1003 10.6801 11.7623 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.3020 -5.6246 -5.2390 -3.3693 -3.1472 -1.0511 -0.7414 -0.2812 + 1.3800 1.6283 2.3724 3.9550 4.4565 4.5613 5.0638 5.2811 + 5.8152 6.1617 6.2219 6.5658 7.2011 7.3724 7.6033 8.4626 + 8.5101 8.6591 9.1368 9.3419 9.7331 9.8545 10.6292 11.9179 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.3254 -5.5918 -5.2378 -3.3206 -3.2136 -0.9552 -0.7704 -0.4379 + 1.2744 2.0137 2.3006 3.8812 4.4455 4.5989 5.1878 5.4722 + 5.8244 6.0121 6.2150 6.3626 6.8573 7.5308 7.7772 8.3022 + 8.5274 8.7019 8.8392 9.2482 9.6307 10.1944 10.5393 12.4033 + + highest occupied level (ev): 14.4312 + +! total energy = -192.34926896 Ry + estimated scf accuracy < 7.7E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.17021074 Ry + hartree contribution = 15.83121179 Ry + xc contribution = -69.46870237 Ry + ewald contribution = -203.88198913 Ry + + convergence has been achieved in 14 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00837049 -0.10527153 -0.01259021 + atom 2 type 1 force = 0.05143707 0.11399723 -0.08871798 + atom 3 type 1 force = 0.07841340 -0.07458466 -0.07111095 + atom 4 type 1 force = 0.08284216 0.00210469 0.03128187 + atom 5 type 1 force = -0.01032077 -0.15655824 0.15287024 + atom 6 type 1 force = 0.02098976 0.02866280 -0.12652992 + atom 7 type 1 force = -0.02860079 0.06928219 0.00067217 + atom 8 type 1 force = 0.05359426 -0.09577071 -0.07897764 + atom 9 type 1 force = -0.24143940 -0.15235927 -0.01867008 + atom 10 type 1 force = 0.21260975 0.23408992 0.13584669 + atom 11 type 1 force = -0.02719848 -0.04255037 0.09751466 + atom 12 type 1 force = -0.09552723 0.02981513 -0.03498344 + atom 13 type 1 force = -0.23136111 -0.17361797 -0.10417279 + atom 14 type 1 force = 0.15632441 0.23178766 0.10014936 + atom 15 type 1 force = -0.01569713 0.07598721 -0.00432350 + atom 16 type 1 force = 0.00230458 0.01498591 0.02174150 + The non-local contrib. to forces + atom 1 type 1 force = 0.01511273 -0.04068586 -0.01136180 + atom 2 type 1 force = 0.04444141 0.10982592 -0.04711032 + atom 3 type 1 force = 0.08670308 -0.05470438 -0.03838354 + atom 4 type 1 force = 0.06747883 0.02130033 0.01147848 + atom 5 type 1 force = -0.03879199 -0.13472450 0.11931668 + atom 6 type 1 force = -0.00082037 0.01305686 -0.10962607 + atom 7 type 1 force = -0.03025896 0.05569148 -0.00530552 + atom 8 type 1 force = 0.03241863 -0.10274144 -0.02265404 + atom 9 type 1 force = -0.19042376 -0.08766179 -0.00362462 + atom 10 type 1 force = 0.14233678 0.13347035 0.10167783 + atom 11 type 1 force = -0.02785049 -0.04850146 0.06093552 + atom 12 type 1 force = -0.07658363 0.00308381 -0.04487935 + atom 13 type 1 force = -0.14921863 -0.13624568 -0.04593577 + atom 14 type 1 force = 0.11805238 0.18805562 0.03199546 + atom 15 type 1 force = 0.01078040 0.07659504 -0.02710307 + atom 16 type 1 force = -0.00767231 0.00092843 0.03273078 + The ionic contribution to forces + atom 1 type 1 force = 0.46821621 -0.67381052 -0.21916180 + atom 2 type 1 force = 0.06693920 -0.32647542 -0.59229085 + atom 3 type 1 force = 0.21406278 -0.66254290 -0.72049563 + atom 4 type 1 force = 0.71060124 -0.43398823 0.13612043 + atom 5 type 1 force = 0.62352583 -0.51493093 0.26416807 + atom 6 type 1 force = -0.07902411 -0.25736677 -0.51845379 + atom 7 type 1 force = 0.11196883 0.16422217 -0.26776706 + atom 8 type 1 force = 0.53551568 -0.10705990 -0.91899729 + atom 9 type 1 force = -0.86019078 -0.21481115 -0.08615591 + atom 10 type 1 force = 0.53598129 0.94170204 0.87827528 + atom 11 type 1 force = -0.08179255 0.22836720 1.00608737 + atom 12 type 1 force = -0.57716560 0.42557382 0.15285186 + atom 13 type 1 force = -1.07524696 0.03599456 -0.52609637 + atom 14 type 1 force = 0.10545429 0.59484668 1.08075524 + atom 15 type 1 force = -0.43661494 0.34697369 0.50141771 + atom 16 type 1 force = -0.26223042 0.45330566 -0.17025726 + The local contribution to forces + atom 1 type 1 force = -0.48863329 0.60437072 0.21712581 + atom 2 type 1 force = -0.05971368 0.33492296 0.54550149 + atom 3 type 1 force = -0.21980096 0.63651165 0.68378729 + atom 4 type 1 force = -0.68835737 0.41378014 -0.11487449 + atom 5 type 1 force = -0.59229831 0.48519030 -0.22363016 + atom 6 type 1 force = 0.09903252 0.27261548 0.49511386 + atom 7 type 1 force = -0.11205257 -0.14702918 0.27293428 + atom 8 type 1 force = -0.51010907 0.11033356 0.85658205 + atom 9 type 1 force = 0.79600752 0.14380901 0.06651327 + atom 10 type 1 force = -0.45521568 -0.83013137 -0.83393146 + atom 11 type 1 force = 0.08073665 -0.22403189 -0.96188541 + atom 12 type 1 force = 0.55338521 -0.39587282 -0.14489243 + atom 13 type 1 force = 0.98021562 -0.08016727 0.46106015 + atom 14 type 1 force = -0.05887746 -0.54026355 -1.00384026 + atom 15 type 1 force = 0.40818008 -0.34414761 -0.47484176 + atom 16 type 1 force = 0.27129367 -0.43713766 0.15710006 + The core correction contribution to forces + atom 1 type 1 force = -0.00306267 0.00485118 0.00080578 + atom 2 type 1 force = -0.00022681 -0.00428004 0.00517963 + atom 3 type 1 force = -0.00254824 0.00614698 0.00397853 + atom 4 type 1 force = -0.00687665 0.00100934 -0.00144447 + atom 5 type 1 force = -0.00275417 0.00790477 -0.00698773 + atom 6 type 1 force = 0.00180424 0.00035548 0.00643302 + atom 7 type 1 force = 0.00174431 -0.00360460 0.00080721 + atom 8 type 1 force = -0.00422930 0.00369465 0.00608791 + atom 9 type 1 force = 0.01316527 0.00630624 0.00460075 + atom 10 type 1 force = -0.01049457 -0.01094896 -0.01017105 + atom 11 type 1 force = 0.00170621 0.00161883 -0.00761977 + atom 12 type 1 force = 0.00483499 -0.00296725 0.00193909 + atom 13 type 1 force = 0.01288577 0.00680354 0.00680214 + atom 14 type 1 force = -0.00830850 -0.01084843 -0.00875874 + atom 15 type 1 force = 0.00195379 -0.00342997 -0.00379455 + atom 16 type 1 force = 0.00091060 -0.00210627 0.00217009 + 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 = -0.00000344 0.00000296 0.00000181 + atom 2 type 1 force = -0.00000300 0.00000382 0.00000209 + atom 3 type 1 force = -0.00000322 0.00000401 0.00000242 + atom 4 type 1 force = -0.00000385 0.00000311 0.00000192 + atom 5 type 1 force = -0.00000209 0.00000213 0.00000340 + atom 6 type 1 force = -0.00000248 0.00000176 0.00000308 + atom 7 type 1 force = -0.00000236 0.00000233 0.00000328 + atom 8 type 1 force = -0.00000165 0.00000242 0.00000373 + atom 9 type 1 force = 0.00000239 -0.00000157 -0.00000356 + atom 10 type 1 force = 0.00000197 -0.00000213 -0.00000390 + atom 11 type 1 force = 0.00000174 -0.00000304 -0.00000304 + atom 12 type 1 force = 0.00000184 -0.00000241 -0.00000260 + atom 13 type 1 force = 0.00000312 -0.00000312 -0.00000293 + atom 14 type 1 force = 0.00000374 -0.00000265 -0.00000233 + atom 15 type 1 force = 0.00000357 -0.00000393 -0.00000181 + atom 16 type 1 force = 0.00000308 -0.00000425 -0.00000216 + + Total force = 0.749440 Total SCF correction = 0.000020 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.40s CPU 0.49s WALL ( 1 calls) + electrons : 10.88s CPU 12.45s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.38s CPU 0.46s 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 : 9.74s CPU 11.05s WALL ( 14 calls) + sum_band : 1.04s 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 : 0.19s CPU 0.21s WALL ( 420 calls) + init_us_2:cp : 0.18s CPU 0.21s WALL ( 420 calls) + cegterg : 9.29s CPU 10.58s WALL ( 196 calls) + + Called by *egterg: + cdiaghg : 0.82s CPU 0.83s WALL ( 845 calls) + h_psi : 7.42s CPU 8.74s WALL ( 859 calls) + g_psi : 0.02s CPU 0.02s WALL ( 649 calls) + + Called by h_psi: + h_psi:calbec : 0.79s CPU 0.86s WALL ( 859 calls) + vloc_psi : 5.62s CPU 6.86s WALL ( 859 calls) + add_vuspsi : 0.96s CPU 0.97s WALL ( 859 calls) + + General routines + calbec : 0.85s CPU 0.91s WALL ( 915 calls) + fft : 0.04s CPU 0.05s WALL ( 160 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 6.06s CPU 7.43s WALL ( 45870 calls) + + Parallel routines + + PWSCF : 11.44s CPU 13.16s WALL + + + This run was terminated on: 13:10:43 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-38/scf/pw2bgw.in b/1_data_prepare/data/disp-38/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-38/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-38/scf/pw2bgw.out b/1_data_prepare/data/disp-38/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..1400bd1811f59be77261adce78f02d59d26e0c90 --- /dev/null +++ b/1_data_prepare/data/disp-38/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:45:32 + + 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 + 13255 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 : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:45:33 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-39/scf/diamond.save/C.upf b/1_data_prepare/data/disp-39/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-39/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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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 + 9513 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) = ( 0.0033433 0.0087608 -0.0216156 ) + 2 C tau( 2) = ( 0.3815231 0.3515990 0.3539271 ) + 3 C tau( 3) = ( 2.1353597 2.1259435 2.8473217 ) + 4 C tau( 4) = ( 1.0663520 1.0485195 0.3607197 ) + 5 C tau( 5) = ( 0.6844340 0.0021520 0.7064480 ) + 6 C tau( 6) = ( 1.0565346 0.3510053 1.0233552 ) + 7 C tau( 7) = ( 1.4033359 0.7089473 0.7102757 ) + 8 C tau( 8) = ( 1.7473948 1.0857510 1.0434895 ) + 9 C tau( 9) = ( 0.0192181 0.7155753 0.6942962 ) + 10 C tau( 10) = ( 0.3887464 1.0369980 1.0788811 ) + 11 C tau( 11) = ( 0.7269419 1.4009195 0.7347104 ) + 12 C tau( 12) = ( 1.0557034 1.7734899 1.0658207 ) + 13 C tau( 13) = ( 0.7044443 0.7231799 1.4299433 ) + 14 C tau( 14) = ( 1.0259980 1.0865169 1.7348104 ) + 15 C tau( 15) = ( 1.4346823 1.4365489 1.3925867 ) + 16 C tau( 16) = ( 1.7596231 1.7458479 1.7635064 ) + + 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 = -192.31578462 Ry + estimated scf accuracy < 0.89654740 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.40E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.37845349 Ry + estimated scf accuracy < 0.03394575 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.30E-05, avg # of iterations = 3.0 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.39172031 Ry + estimated scf accuracy < 0.00179780 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.81E-06, avg # of iterations = 4.6 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.39278260 Ry + estimated scf accuracy < 0.00044991 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.03E-07, avg # of iterations = 3.2 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.39296165 Ry + estimated scf accuracy < 0.00017550 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.74E-07, avg # of iterations = 2.1 + + total cpu time spent up to now is 5.7 secs + + total energy = -192.39296428 Ry + estimated scf accuracy < 0.00002532 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.96E-08, avg # of iterations = 5.0 + + total cpu time spent up to now is 6.8 secs + + total energy = -192.39297963 Ry + estimated scf accuracy < 0.00000977 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.53E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.5 secs + + total energy = -192.39297847 Ry + estimated scf accuracy < 0.00000317 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.95E-09, avg # of iterations = 3.4 + + total cpu time spent up to now is 8.4 secs + + total energy = -192.39297970 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.65E-10, avg # of iterations = 4.4 + + total cpu time spent up to now is 9.4 secs + + total energy = -192.39297963 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.65E-10, avg # of iterations = 2.8 + + total cpu time spent up to now is 10.3 secs + + total energy = -192.39297968 Ry + estimated scf accuracy < 6.2E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.76E-13, avg # of iterations = 7.8 + + total cpu time spent up to now is 12.1 secs + + total energy = -192.39297968 Ry + estimated scf accuracy < 1.0E-09 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.76E-13, avg # of iterations = 2.9 + + total cpu time spent up to now is 13.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.2475 -2.7533 -2.6359 -2.4737 -2.3256 -0.5411 -0.4210 -0.1006 + -0.0033 0.3770 0.5663 0.7189 0.7897 0.9852 1.0741 6.7126 + 6.8329 6.9538 7.0195 7.1474 7.1743 9.9617 10.1620 10.2712 + 10.4631 10.4787 10.8654 11.0137 11.1422 13.0145 13.6196 13.8450 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4934 -5.2722 -2.8866 -2.5446 -2.4089 -1.5623 -1.4870 -1.1757 + 0.9670 1.3251 1.3594 2.9076 2.9764 3.2996 4.0833 5.4889 + 5.6262 5.8944 7.4171 7.5720 7.6952 8.1332 8.3707 8.6597 + 9.1822 9.3705 9.5547 10.0566 10.7447 11.3004 12.2570 12.7566 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.2562 -4.4811 -3.7793 -3.4986 -3.4181 -3.1260 0.6543 0.8843 + 1.1452 1.2918 2.5370 2.8103 2.9015 3.0602 5.2836 5.4115 + 5.5792 5.6734 6.1810 7.3715 7.4806 7.6490 7.7791 8.0134 + 8.4109 9.8684 10.1728 10.2470 10.5696 11.0395 11.3177 11.4855 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.4446 -5.5680 -5.0596 -3.4984 -3.1735 -0.8956 -0.6941 -0.3766 + 1.2976 1.6847 2.4106 3.9151 4.2759 4.6936 5.2959 5.5583 + 5.7878 6.0831 6.2329 6.4012 7.1894 7.4708 7.9429 8.3042 + 8.3327 8.5788 9.0225 9.2180 9.7374 10.0123 10.3747 12.0340 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4905 -5.2741 -2.8584 -2.6375 -2.4560 -1.6254 -1.3124 -1.2459 + 1.1125 1.3412 1.4372 2.9652 3.1471 3.4039 4.0086 5.2534 + 5.4337 5.6147 7.4941 7.6043 7.7619 7.9647 8.1781 8.4058 + 9.3469 9.4498 9.6924 9.8907 11.0670 11.1794 12.5918 12.7544 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4903 -5.2759 -2.9032 -2.5209 -2.4345 -1.6370 -1.3401 -1.1821 + 0.8756 1.2773 1.4124 2.8180 2.9901 3.2642 4.1261 5.5820 + 5.8282 5.8707 7.3667 7.5952 7.6314 8.1642 8.4348 8.6468 + 9.2298 9.3004 9.5565 9.9881 10.8317 11.2404 12.1396 12.6737 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.5412 -5.0895 -2.7857 -2.6507 -2.4167 -1.8108 -1.5334 -1.2614 + 1.0522 1.3640 1.4918 2.8362 3.0978 3.3804 3.9791 5.5694 + 5.6705 5.9383 7.3386 7.4523 7.6966 8.2326 8.3497 8.7168 + 9.2692 9.3618 9.5192 9.9421 10.6109 11.3094 12.2477 12.7457 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.2519 -4.4887 -3.7666 -3.6371 -3.3440 -3.0815 0.8160 0.9786 + 1.0774 1.2269 2.4965 2.6835 2.8793 3.1397 5.2191 5.3742 + 5.5259 5.6956 6.1918 7.2738 7.3683 7.7161 7.9274 8.0903 + 8.3331 10.0807 10.2532 10.4378 10.6245 10.7796 11.2130 11.4929 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.2504 -4.4884 -3.8897 -3.4931 -3.3254 -3.1101 0.6748 0.9366 + 1.1049 1.3129 2.5024 2.7732 2.9225 3.1119 5.2752 5.3832 + 5.5630 5.6094 6.1381 7.2352 7.4442 7.6728 7.8516 8.0346 + 8.4897 9.8231 10.2037 10.3843 10.7418 10.9688 11.1360 11.6094 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.2411 -5.7063 -5.3669 -3.2549 -3.0024 -1.1469 -0.7228 -0.3614 + 1.5349 1.6924 2.4010 3.9021 4.5358 4.6134 5.1912 5.3766 + 5.8065 5.9959 6.1652 6.3009 7.1757 7.4248 7.7806 8.3420 + 8.5137 8.6255 8.8814 9.4041 9.7099 10.0540 10.3006 12.2400 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.4369 -5.5103 -5.1574 -3.4465 -3.2297 -0.8566 -0.5976 -0.5041 + 1.5982 1.6847 2.2030 3.8816 4.5013 4.8394 5.1481 5.2986 + 5.7958 6.0616 6.1463 6.3797 7.2567 7.4004 7.6385 8.2857 + 8.4203 8.5390 8.9828 9.6129 9.7990 9.9573 10.1890 12.3250 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.2571 -5.6305 -5.4306 -3.1908 -3.0730 -1.1487 -0.6541 -0.2881 + 1.2492 1.6767 2.5150 3.8918 4.2972 4.4740 5.3454 5.5241 + 5.8687 6.1139 6.2227 6.4010 6.9365 7.3903 7.9480 8.3088 + 8.6583 8.7158 8.9264 9.4353 9.5620 10.1474 10.3235 11.9177 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2573 -5.5962 -5.4678 -3.1972 -3.0862 -1.1445 -0.6618 -0.3448 + 1.5465 1.6910 2.3714 3.8331 4.6130 4.6900 5.1758 5.3606 + 5.7606 5.9426 6.0877 6.3241 7.1686 7.3659 7.7921 8.2468 + 8.4598 8.5965 8.9304 9.7331 9.8282 9.9852 10.1318 12.3848 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.4385 -5.4996 -5.1641 -3.5050 -3.1429 -0.9443 -0.5143 -0.4479 + 1.2956 1.6096 2.3947 3.8860 4.2747 4.6701 5.3945 5.5137 + 5.8499 6.0899 6.2490 6.4930 7.1291 7.3230 7.9838 8.1488 + 8.4653 8.6607 8.9634 9.3379 9.6365 10.1361 10.3685 11.9218 + + highest occupied level (ev): 13.8450 + +! total energy = -192.39297968 Ry + estimated scf accuracy < 1.1E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 64.85063831 Ry + hartree contribution = 15.98901681 Ry + xc contribution = -69.46982916 Ry + ewald contribution = -203.76280565 Ry + + convergence has been achieved in 13 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.02514915 -0.04743581 0.05633065 + atom 2 type 1 force = -0.16328332 0.05972381 -0.05014011 + atom 3 type 1 force = -0.04017770 0.00423688 -0.08357898 + atom 4 type 1 force = 0.01364792 0.09374290 -0.03464180 + atom 5 type 1 force = 0.08766212 0.00305348 -0.05761241 + atom 6 type 1 force = 0.01339735 0.00068761 0.16514104 + atom 7 type 1 force = 0.04933842 -0.02821039 -0.05800560 + atom 8 type 1 force = 0.06908493 -0.11282984 0.06790494 + atom 9 type 1 force = -0.06094770 -0.00746764 0.02137102 + atom 10 type 1 force = -0.16770855 0.11516638 -0.10011368 + atom 11 type 1 force = -0.04948329 0.01824115 -0.08824766 + atom 12 type 1 force = 0.07822053 0.05789176 -0.04884248 + atom 13 type 1 force = 0.01880349 -0.15002569 -0.04660380 + atom 14 type 1 force = 0.18351946 -0.05095190 0.13193473 + atom 15 type 1 force = -0.14129623 -0.04777573 0.04920197 + atom 16 type 1 force = 0.08407341 0.09195304 0.07590214 + The non-local contrib. to forces + atom 1 type 1 force = 0.01448623 -0.04129387 0.06560939 + atom 2 type 1 force = -0.11064092 0.04556905 -0.03067466 + atom 3 type 1 force = -0.02792924 -0.01170453 -0.06748606 + atom 4 type 1 force = -0.00470859 0.04664472 -0.01508813 + atom 5 type 1 force = 0.07746390 0.02335816 -0.05742082 + atom 6 type 1 force = 0.02151868 -0.00518280 0.12564492 + atom 7 type 1 force = 0.03225226 -0.01449328 -0.02923852 + atom 8 type 1 force = 0.05939579 -0.05872453 0.03725946 + atom 9 type 1 force = -0.03218826 -0.02173213 0.04660772 + atom 10 type 1 force = -0.11362153 0.10799247 -0.08260989 + atom 11 type 1 force = -0.04399637 0.03065196 -0.08447086 + atom 12 type 1 force = 0.05944894 0.00334247 -0.02034493 + atom 13 type 1 force = 0.00992046 -0.06608163 -0.06905135 + atom 14 type 1 force = 0.12120434 -0.06669918 0.10893995 + atom 15 type 1 force = -0.10935180 -0.06226650 0.05985660 + atom 16 type 1 force = 0.04923870 0.09205437 0.02159245 + The ionic contribution to forces + atom 1 type 1 force = -0.44315283 0.23847053 -0.06181114 + atom 2 type 1 force = -0.95586286 0.24102996 -0.55789554 + atom 3 type 1 force = -0.53320623 0.63998191 -0.88258562 + atom 4 type 1 force = 0.13279298 0.90361044 -0.60815817 + atom 5 type 1 force = 0.47592653 -0.62047148 0.45754273 + atom 6 type 1 force = 0.09463046 -0.32353987 0.81383692 + atom 7 type 1 force = 0.85719624 -0.29285045 0.14002478 + atom 8 type 1 force = 0.49221013 -1.01765340 0.42694645 + atom 9 type 1 force = -0.80803900 0.51916831 -0.44496080 + atom 10 type 1 force = -1.01204037 0.27952604 -0.44322083 + atom 11 type 1 force = -0.33250344 0.58090576 -0.65463728 + atom 12 type 1 force = -0.13423873 0.86821371 -0.62461728 + atom 13 type 1 force = 0.47563556 -1.37639587 0.58597593 + atom 14 type 1 force = 1.04702459 -0.20348519 0.68716638 + atom 15 type 1 force = -0.00100393 -0.31539674 0.43467896 + atom 16 type 1 force = 0.64463090 -0.12111365 0.73171453 + The local contribution to forces + atom 1 type 1 force = 0.45349939 -0.24583867 0.05556956 + atom 2 type 1 force = 0.89572731 -0.22530238 0.53478786 + atom 3 type 1 force = 0.51685872 -0.62165132 0.85958755 + atom 4 type 1 force = -0.11323546 -0.85049002 0.58636812 + atom 5 type 1 force = -0.46053097 0.59860485 -0.45808769 + atom 6 type 1 force = -0.10411097 0.32910364 -0.76645568 + atom 7 type 1 force = -0.83446404 0.27781621 -0.16993920 + atom 8 type 1 force = -0.47835489 0.95587696 -0.39332876 + atom 9 type 1 force = 0.77496048 -0.50350630 0.42008437 + atom 10 type 1 force = 0.94925900 -0.26669448 0.42034838 + atom 11 type 1 force = 0.32385401 -0.59074666 0.64488356 + atom 12 type 1 force = 0.15555301 -0.81033226 0.59395654 + atom 13 type 1 force = -0.46432101 1.28090215 -0.56450783 + atom 14 type 1 force = -0.97464514 0.21925182 -0.65742717 + atom 15 type 1 force = -0.03740544 0.32595957 -0.44163265 + atom 16 type 1 force = -0.60501634 0.12525487 -0.67260914 + The core correction contribution to forces + atom 1 type 1 force = 0.00031539 0.00122680 -0.00303730 + atom 2 type 1 force = 0.00749296 -0.00157265 0.00364202 + atom 3 type 1 force = 0.00409927 -0.00238902 0.00690484 + atom 4 type 1 force = -0.00120121 -0.00602202 0.00223622 + atom 5 type 1 force = -0.00519703 0.00156139 0.00035395 + atom 6 type 1 force = 0.00135979 0.00030593 -0.00788487 + atom 7 type 1 force = -0.00564593 0.00131694 0.00114750 + atom 8 type 1 force = -0.00416601 0.00767124 -0.00297221 + atom 9 type 1 force = 0.00431795 -0.00139767 -0.00036089 + atom 10 type 1 force = 0.00869418 -0.00565706 0.00536847 + atom 11 type 1 force = 0.00316298 -0.00256902 0.00597647 + atom 12 type 1 force = -0.00254295 -0.00333227 0.00216282 + atom 13 type 1 force = -0.00243074 0.01154909 0.00098045 + atom 14 type 1 force = -0.01006391 -0.00001962 -0.00674397 + atom 15 type 1 force = 0.00646508 0.00392781 -0.00370108 + atom 16 type 1 force = -0.00477958 -0.00424281 -0.00479523 + 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 = 0.00000098 -0.00000061 0.00000015 + atom 2 type 1 force = 0.00000020 -0.00000016 0.00000022 + atom 3 type 1 force = -0.00000021 -0.00000017 0.00000032 + atom 4 type 1 force = 0.00000022 -0.00000024 0.00000018 + atom 5 type 1 force = -0.00000030 0.00000054 -0.00000057 + atom 6 type 1 force = -0.00000059 0.00000071 -0.00000023 + atom 7 type 1 force = -0.00000010 0.00000019 -0.00000014 + atom 8 type 1 force = -0.00000009 -0.00000011 0.00000001 + atom 9 type 1 force = 0.00000114 0.00000015 0.00000064 + atom 10 type 1 force = 0.00000017 -0.00000059 0.00000021 + atom 11 type 1 force = -0.00000046 -0.00000088 0.00000047 + atom 12 type 1 force = 0.00000026 0.00000010 0.00000038 + atom 13 type 1 force = -0.00000076 0.00000057 -0.00000099 + atom 14 type 1 force = -0.00000041 0.00000027 -0.00000045 + atom 15 type 1 force = -0.00000012 0.00000013 0.00000015 + atom 16 type 1 force = -0.00000025 0.00000026 -0.00000045 + + Total force = 0.572272 Total SCF correction = 0.000003 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.40s CPU 0.49s WALL ( 1 calls) + electrons : 10.98s CPU 12.48s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.38s CPU 0.46s 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 : 9.92s CPU 11.20s WALL ( 13 calls) + sum_band : 0.97s CPU 1.17s 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 0.18s WALL ( 392 calls) + init_us_2:cp : 0.16s CPU 0.18s WALL ( 392 calls) + cegterg : 9.49s CPU 10.76s WALL ( 182 calls) + + Called by *egterg: + cdiaghg : 0.83s CPU 0.84s WALL ( 812 calls) + h_psi : 7.50s CPU 8.80s WALL ( 826 calls) + g_psi : 0.02s CPU 0.02s WALL ( 630 calls) + + Called by h_psi: + h_psi:calbec : 0.80s CPU 0.87s WALL ( 826 calls) + vloc_psi : 5.68s CPU 6.90s WALL ( 826 calls) + add_vuspsi : 0.96s CPU 0.97s WALL ( 826 calls) + + General routines + calbec : 0.86s CPU 0.93s WALL ( 882 calls) + fft : 0.04s CPU 0.05s WALL ( 150 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 6.07s CPU 7.37s WALL ( 45618 calls) + + Parallel routines + + PWSCF : 11.55s CPU 13.18s WALL + + + This run was terminated on: 13:10:58 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-39/scf/pw2bgw.in b/1_data_prepare/data/disp-39/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-39/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/reconstruction/calc.py b/1_data_prepare/data/disp-44/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-44/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-45/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-45/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-45/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-45/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-45/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-45/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-45/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-45/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-45/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-45/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-45/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-45/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-45/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-45/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-45/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-45/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-45/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..02833606eb4c67356890b8446841845505f6fc2c --- /dev/null +++ b/1_data_prepare/data/disp-45/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +3.273534029638933054e-03 8.506929141376071701e-01 1.578513306287537610e+00 2.738018341278082080e+00 1.785297270279433635e+00 2.764395733804046795e+00 3.602078056795090522e+00 4.506095127811645007e+00 8.148503616306477723e-03 7.743479782443930537e-01 1.797367331995335382e+00 2.794439073295378773e+00 1.775239618051354107e+00 2.808167611456897639e+00 3.466186816565250073e+00 4.433332789419074160e+00 +-8.017499641215743156e-02 8.734620062134569318e-01 1.768217777858599682e+00 2.673709167909591677e+00 4.376952918642335738e-02 9.489805046298380731e-01 1.785069331471045295e+00 2.646926741428116348e+00 1.907421610896465225e+00 2.688430865577279505e+00 3.586516253534369980e+00 4.330677678946114995e+00 1.652044894051127200e+00 2.676920917347281659e+00 3.517691085101501081e+00 4.561281500678243894e+00 +5.926594759648944749e-02 8.122020495129028683e-01 1.930092336048800095e-01 8.707187331078766190e-01 1.689034973692788322e+00 2.732704856308012076e+00 1.837328897699885832e+00 2.629361856480877613e+00 1.684371432865969354e+00 2.679321014430387837e+00 1.765643818496779538e+00 2.608970236346013216e+00 3.552931645370279501e+00 4.477206069587345461e+00 3.536984287305615204e+00 4.503365281974856416e+00 diff --git a/1_data_prepare/data/disp-45/reconstruction/calc.py b/1_data_prepare/data/disp-45/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-45/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-45/reconstruction/hpro.log b/1_data_prepare/data/disp-45/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..27856f0ffdf7bdaf4bc89fad880858829dd5c697 --- /dev/null +++ b/1_data_prepare/data/disp-45/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 [00:15<02:21, 7.62it/s] + 20%|████████ | 240/1196 [00:30<02:00, 7.93it/s] + 30%|████████████ | 360/1196 [00:45<01:46, 7.87it/s] + 40%|████████████████ | 480/1196 [01:02<01:35, 7.52it/s] + 50%|████████████████████ | 600/1196 [01:19<01:20, 7.39it/s] + 60%|████████████████████████ | 720/1196 [01:36<01:05, 7.23it/s] + 70%|████████████████████████████ | 840/1196 [01:51<00:47, 7.53it/s] + 80%|████████████████████████████████ | 960/1196 [02:06<00:31, 7.61it/s] + 90%|████████████████████████████████████ | 1080/1196 [02:20<00:14, 7.91it/s] +100%|████████████████████████████████████████| 1196/1196 [02:34<00:00, 7.75it/s] +Done, elapsed time: 154.3s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:37 + diff --git a/1_data_prepare/data/disp-45/scf/diamond.save/C.upf b/1_data_prepare/data/disp-45/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-45/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 -0.003389764909 0.020004832931 -0.019087105420 + C 0.117041090850 0.110657829821 0.127831913572 + C 1.053646440345 1.000463241104 0.442069225198 + C 0.113037504942 0.131066429363 0.636530526912 + C -0.007358111499 0.480875065459 0.019628795327 + C 0.128579987065 0.637527346285 0.137464449503 + C 0.002848356096 0.512242448187 0.497591602585 + C 0.107960957470 0.629174410673 0.634098684561 + C 0.502333129022 -0.030123587686 0.032408001373 + C 0.643874951599 0.107266348134 0.109820273324 + C 0.498288862113 -0.003294799980 0.507182473977 + C 0.581049739929 0.150368885812 0.633045489037 + C 0.480759310845 0.515296659900 -0.017612438092 + C 0.609189708195 0.645984407997 0.141278730006 + C 0.503012133185 0.488573033502 0.483164229965 + C 0.649188953771 0.613318835649 0.629555510373 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-45/scf/pw.out b/1_data_prepare/data/disp-45/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..c3b3800aefd9cf46834b0101dd1a29edf9056d20 --- /dev/null +++ b/1_data_prepare/data/disp-45/scf/pw.out @@ -0,0 +1,547 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:12:15 + + 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 + 9284 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) = ( 0.0012979 -0.0317871 0.0234973 ) + 2 C tau( 2) = ( 0.3372754 0.3463027 0.3220149 ) + 3 C tau( 3) = ( 2.0400490 2.1152614 2.9049498 ) + 4 C tau( 4) = ( 1.0855460 1.0600493 0.3452151 ) + 5 C tau( 5) = ( 0.7078193 0.0173534 0.6696541 ) + 6 C tau( 6) = ( 1.0960039 0.3762436 1.0834394 ) + 7 C tau( 7) = ( 1.4281210 0.7077290 0.7284484 ) + 8 C tau( 8) = ( 1.7865379 1.0494308 1.0424668 ) + 9 C tau( 9) = ( 0.0032306 0.7562382 0.6678051 ) + 10 C tau( 10) = ( 0.3070068 1.0658860 1.0622742 ) + 11 C tau( 11) = ( 0.7126048 1.4219512 0.7000273 ) + 12 C tau( 12) = ( 1.1079152 1.7169899 1.0343821 ) + 13 C tau( 13) = ( 0.7038318 0.6549886 1.4086359 ) + 14 C tau( 14) = ( 1.1133582 1.0613226 1.7750843 ) + 15 C tau( 15) = ( 1.3742440 1.3946640 1.4023132 ) + 16 C tau( 16) = ( 1.7576898 1.8084178 1.7854556 ) + + 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 = -191.92685620 Ry + estimated scf accuracy < 0.95218503 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.49E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.00150300 Ry + estimated scf accuracy < 0.03668026 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.73E-05, avg # of iterations = 3.4 + + total cpu time spent up to now is 3.0 secs + + total energy = -192.01529921 Ry + estimated scf accuracy < 0.00231365 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.62E-06, avg # of iterations = 4.7 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.01663206 Ry + estimated scf accuracy < 0.00061884 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.67E-07, avg # of iterations = 5.1 + + total cpu time spent up to now is 5.1 secs + + total energy = -192.01685294 Ry + estimated scf accuracy < 0.00009551 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.49E-07, avg # of iterations = 4.8 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.01686876 Ry + estimated scf accuracy < 0.00001547 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.42E-08, avg # of iterations = 3.4 + + total cpu time spent up to now is 6.9 secs + + total energy = -192.01687372 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.56E-10, avg # of iterations = 6.3 + + total cpu time spent up to now is 8.3 secs + + total energy = -192.01687420 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.56E-10, avg # of iterations = 3.2 + + total cpu time spent up to now is 9.2 secs + + total energy = -192.01687429 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.59E-11, avg # of iterations = 5.0 + + total cpu time spent up to now is 10.4 secs + + total energy = -192.01687433 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.45E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 11.1 secs + + total energy = -192.01687432 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.97E-11, avg # of iterations = 3.1 + + total cpu time spent up to now is 12.0 secs + + total energy = -192.01687433 Ry + estimated scf accuracy < 9.6E-10 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.50E-12, avg # of iterations = 4.2 + + total cpu time spent up to now is 12.9 secs + + total energy = -192.01687433 Ry + estimated scf accuracy < 7.7E-10 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.20E-12, avg # of iterations = 2.7 + + 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): + + -8.4053 -3.4341 -3.2026 -2.6115 -2.0251 -0.9721 -0.6887 -0.4598 + -0.1696 -0.0296 0.3867 0.6048 0.7990 1.3602 1.9885 6.3119 + 6.4893 6.7922 6.8846 7.1259 7.2891 8.9879 9.4042 10.0830 + 10.1908 10.6691 10.8545 11.2727 11.7470 13.2896 14.1578 15.2309 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.6983 -5.4628 -3.1363 -2.9197 -2.3693 -1.9731 -1.8298 -1.3975 + 0.9763 1.3748 1.4660 2.8721 3.2879 3.4776 3.8811 4.9057 + 4.9763 5.5022 7.0484 7.3454 7.5919 7.7523 7.9999 8.5216 + 8.8286 9.3610 9.9654 10.3689 11.1051 11.6089 12.7552 13.9189 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.4764 -4.5670 -4.2333 -3.8445 -3.4391 -3.1441 0.2354 0.5881 + 0.8549 1.3733 2.1628 2.5485 3.0558 3.2675 5.0884 5.2640 + 5.4637 5.5186 6.2755 6.9653 7.1175 7.4921 7.7953 8.1135 + 8.3672 9.2406 9.7820 10.4655 10.9485 11.3041 11.7658 12.7140 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.6744 -5.9452 -5.0362 -3.6947 -3.3223 -1.4501 -0.7352 -0.5713 + 1.5277 1.7795 2.0734 3.7200 4.3379 4.4580 4.8090 5.0420 + 5.4782 5.7892 6.1045 6.6081 6.8329 7.2127 7.7056 7.8199 + 8.2398 8.7111 9.1327 9.5010 9.7830 10.3396 11.1624 13.3821 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.6796 -5.5238 -3.3093 -2.6660 -2.4826 -1.8596 -1.5363 -1.2700 + 0.6495 0.8768 1.3296 2.3941 3.0645 3.3856 4.2180 5.3713 + 5.6057 5.9001 6.9355 7.2893 7.6592 8.0671 8.4121 8.7509 + 8.8755 9.4258 9.9938 10.2203 10.5391 10.8241 12.6038 14.1133 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.6786 -5.4909 -3.3759 -2.7641 -2.3846 -2.1467 -1.4973 -0.9483 + 0.4196 1.0856 1.6380 2.3730 2.8823 3.5077 4.0855 5.2010 + 5.5440 6.1486 6.8846 7.0332 7.7373 7.8921 8.3753 8.4136 + 8.6990 9.4966 9.8874 10.6377 11.0853 11.5169 12.3884 13.1702 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.6753 -5.5009 -3.2854 -2.9593 -2.3091 -2.1242 -1.6094 -0.9691 + 0.6702 1.1758 1.5972 2.3185 3.0546 3.7569 4.1426 4.9651 + 5.1971 5.9204 6.9749 7.2837 7.5395 7.6043 7.8846 8.9576 + 9.2452 9.3484 9.7142 9.9225 10.8739 11.4485 13.1270 13.8879 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.4256 -4.8721 -4.2799 -3.7549 -3.6086 -2.6545 0.4237 0.8169 + 0.9544 1.1235 1.9045 2.4282 2.7005 3.7856 4.8228 4.9808 + 5.3190 5.4758 6.3094 6.7385 7.1745 7.6325 7.8934 8.2706 + 8.6246 9.6669 10.0806 10.4213 10.6915 11.1826 11.5787 12.7012 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.4410 -4.7476 -4.4859 -3.7752 -3.2735 -2.7573 -0.2221 0.5975 + 1.1542 1.3943 2.0238 2.4764 3.0912 3.7269 4.8811 5.0407 + 5.4337 5.4789 6.0803 6.5678 7.1168 7.5384 7.8395 8.1517 + 8.6980 9.4787 10.1109 10.2401 10.8713 11.3812 11.8303 12.9744 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.6213 -6.0185 -5.0736 -3.6884 -3.1721 -1.3363 -1.1001 -0.0567 + 0.8363 1.4716 2.5103 3.3841 3.9324 4.4707 4.9628 5.2963 + 5.4792 6.1803 6.3567 6.6891 7.1360 7.3493 7.7086 7.9925 + 8.3254 8.6986 8.8713 9.3801 9.9419 10.6908 11.3078 11.9720 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.5836 -5.7712 -5.5523 -3.4759 -3.2862 -1.1258 -0.7955 -0.4645 + 1.0355 1.6027 2.1456 3.4011 3.9694 4.7151 4.7794 5.1827 + 5.6767 6.1286 6.3288 6.5127 6.7913 7.0485 7.8030 8.1162 + 8.3849 8.8918 9.2198 9.6039 9.9853 10.0609 10.7456 13.0110 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.6492 -5.7377 -5.4329 -3.6116 -3.2917 -1.2365 -0.7870 -0.3802 + 1.2614 1.6839 2.0353 3.5324 4.3175 4.5110 4.7322 4.9841 + 5.5748 5.8627 6.1514 6.4364 6.6915 7.2316 7.8312 8.1608 + 8.5401 8.7930 9.0019 9.7632 9.9453 10.1630 11.4521 12.4024 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.6606 -5.8724 -5.2318 -3.6568 -3.2443 -1.2295 -0.8857 -0.3774 + 1.1471 1.6467 2.1050 3.3627 4.3970 4.6197 4.9818 5.0949 + 5.5283 5.7275 5.9931 6.5741 7.0510 7.2877 7.5518 8.2107 + 8.5194 8.7702 9.1095 9.3111 9.8084 10.4813 10.8657 13.2850 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.5958 -5.9109 -5.2857 -3.9337 -2.7338 -1.5362 -1.0762 -0.0867 + 1.2126 1.6850 2.2080 3.2692 3.9372 4.7978 4.9069 5.2460 + 5.4447 5.9531 6.1283 6.7618 6.8879 7.2229 7.7059 7.8270 + 8.2054 8.5994 9.1207 9.5943 10.0266 10.5817 11.4489 12.5200 + + highest occupied level (ev): 15.2309 + +! total energy = -192.01687433 Ry + estimated scf accuracy < 2.8E-12 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 63.46578062 Ry + hartree contribution = 16.59225102 Ry + xc contribution = -69.57639690 Ry + ewald contribution = -202.49850907 Ry + + convergence has been achieved in 14 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.03153296 0.11571371 -0.15232938 + atom 2 type 1 force = -0.04680937 -0.10760163 0.24321832 + atom 3 type 1 force = 0.40383415 0.20065589 -0.39685000 + atom 4 type 1 force = -0.22715175 -0.09336263 0.15075106 + atom 5 type 1 force = 0.07408511 -0.07543019 0.14530974 + atom 6 type 1 force = -0.14839436 -0.14684215 -0.07923816 + atom 7 type 1 force = -0.01586429 0.06160100 -0.05500283 + atom 8 type 1 force = -0.03033665 0.05777969 0.11441171 + atom 9 type 1 force = 0.05773042 -0.29562167 0.25882784 + atom 10 type 1 force = 0.25321803 -0.05092633 -0.04633546 + atom 11 type 1 force = -0.00984900 -0.00085996 0.03835705 + atom 12 type 1 force = -0.21868649 0.16936207 -0.00659119 + atom 13 type 1 force = -0.01552924 0.21721927 0.02569913 + atom 14 type 1 force = -0.36557132 0.09886743 -0.15798210 + atom 15 type 1 force = 0.24993418 0.07344039 -0.01484314 + atom 16 type 1 force = 0.07092355 -0.22399489 -0.06740258 + The non-local contrib. to forces + atom 1 type 1 force = -0.01576450 0.12270692 -0.11091501 + atom 2 type 1 force = -0.00366818 -0.00641829 0.19385821 + atom 3 type 1 force = 0.26874004 0.12824648 -0.25721869 + atom 4 type 1 force = -0.15182943 -0.04620513 0.08395956 + atom 5 type 1 force = 0.01842839 -0.08540610 0.11417683 + atom 6 type 1 force = -0.12731595 -0.10322398 -0.06699901 + atom 7 type 1 force = -0.01810774 0.00685501 -0.06030896 + atom 8 type 1 force = -0.06011495 0.02038320 0.08320083 + atom 9 type 1 force = 0.02914771 -0.21450985 0.16096117 + atom 10 type 1 force = 0.15316025 -0.03136617 -0.03711911 + atom 11 type 1 force = -0.00003003 -0.02214949 0.03033923 + atom 12 type 1 force = -0.12026731 0.09030103 -0.01261963 + atom 13 type 1 force = 0.00639101 0.17039745 0.01992785 + atom 14 type 1 force = -0.22655529 0.07584148 -0.08816123 + atom 15 type 1 force = 0.18189553 0.06524308 0.00459261 + atom 16 type 1 force = 0.09289787 -0.15297243 -0.04961814 + The ionic contribution to forces + atom 1 type 1 force = -0.30570266 -0.15074576 -0.41266007 + atom 2 type 1 force = -0.28591151 -1.01365862 0.94729166 + atom 3 type 1 force = 2.08072827 0.90958151 -1.20928640 + atom 4 type 1 force = -0.81829165 -0.83349744 -0.13194211 + atom 5 type 1 force = 0.34862683 0.06952251 0.63380091 + atom 6 type 1 force = -0.55314150 -0.72592808 -0.43496081 + atom 7 type 1 force = -0.51659012 0.06870109 -0.27038027 + atom 8 type 1 force = 1.35616787 0.74801538 0.09757369 + atom 9 type 1 force = 0.08623325 -1.14641262 1.36047476 + atom 10 type 1 force = 1.02559560 -0.35435323 0.19677225 + atom 11 type 1 force = -0.44603987 -0.18552746 0.04964006 + atom 12 type 1 force = -0.43350334 1.66727880 0.12590602 + atom 13 type 1 force = -0.41893135 0.60547127 -0.31969254 + atom 14 type 1 force = -1.80530103 0.28543944 -0.19773774 + atom 15 type 1 force = 0.88116641 0.70298191 0.04799099 + atom 16 type 1 force = -0.19510521 -0.64686869 -0.48279039 + The local contribution to forces + atom 1 type 1 force = 0.28858354 0.15154482 0.36544903 + atom 2 type 1 force = 0.23428235 0.90412904 -0.88342143 + atom 3 type 1 force = -1.92461350 -0.82394596 1.05372612 + atom 4 type 1 force = 0.73304964 0.77938665 0.20312502 + atom 5 type 1 force = -0.29034053 -0.06187146 -0.59636877 + atom 6 type 1 force = 0.52803569 0.67346263 0.41848063 + atom 7 type 1 force = 0.51381569 -0.01220096 0.27285166 + atom 8 type 1 force = -1.32355790 -0.70594144 -0.06198308 + atom 9 type 1 force = -0.05251432 1.04700691 -1.25116836 + atom 10 type 1 force = -0.91360588 0.33258701 -0.20666997 + atom 11 type 1 force = 0.43246105 0.20323291 -0.04147525 + atom 12 type 1 force = 0.32926710 -1.57416958 -0.12281998 + atom 13 type 1 force = 0.39659211 -0.54647601 0.32516379 + atom 14 type 1 force = 1.64612697 -0.25806044 0.12153419 + atom 15 type 1 force = -0.79847494 -0.69168553 -0.06508272 + atom 16 type 1 force = 0.17418444 0.56528311 0.46149615 + The core correction contribution to forces + atom 1 type 1 force = 0.00134908 -0.00779252 0.00579628 + atom 2 type 1 force = 0.00848746 0.00834642 -0.01450956 + atom 3 type 1 force = -0.02102009 -0.01322501 0.01592900 + atom 4 type 1 force = 0.00991943 0.00695385 -0.00439180 + atom 5 type 1 force = -0.00262898 0.00232521 -0.00629778 + atom 6 type 1 force = 0.00402703 0.00884655 0.00424125 + atom 7 type 1 force = 0.00501722 -0.00175425 0.00283492 + atom 8 type 1 force = -0.00283142 -0.00467673 -0.00437923 + atom 9 type 1 force = -0.00513630 0.01829414 -0.01143903 + atom 10 type 1 force = -0.01193278 0.00220583 0.00068088 + atom 11 type 1 force = 0.00376014 0.00358388 -0.00014776 + atom 12 type 1 force = 0.00581767 -0.01404795 0.00294219 + atom 13 type 1 force = 0.00041921 -0.01217467 0.00029952 + atom 14 type 1 force = 0.02015886 -0.00435302 0.00638339 + atom 15 type 1 force = -0.01465206 -0.00309870 -0.00234416 + atom 16 type 1 force = -0.00105351 0.01056240 0.00350940 + 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 = 0.00000159 0.00000028 0.00000046 + atom 2 type 1 force = 0.00000051 -0.00000016 -0.00000049 + atom 3 type 1 force = -0.00000055 -0.00000110 0.00000004 + atom 4 type 1 force = 0.00000026 -0.00000053 0.00000046 + atom 5 type 1 force = -0.00000059 -0.00000032 -0.00000137 + atom 6 type 1 force = 0.00000038 0.00000076 -0.00000014 + atom 7 type 1 force = 0.00000066 0.00000014 -0.00000011 + atom 8 type 1 force = -0.00000024 -0.00000070 -0.00000043 + atom 9 type 1 force = 0.00000007 -0.00000022 -0.00000064 + atom 10 type 1 force = 0.00000085 0.00000026 0.00000056 + atom 11 type 1 force = -0.00000028 0.00000024 0.00000085 + atom 12 type 1 force = -0.00000060 -0.00000020 0.00000027 + atom 13 type 1 force = -0.00000022 0.00000126 0.00000058 + atom 14 type 1 force = -0.00000082 0.00000001 -0.00000064 + atom 15 type 1 force = -0.00000075 -0.00000035 0.00000021 + atom 16 type 1 force = -0.00000003 0.00000074 0.00000046 + + Total force = 1.144530 Total SCF correction = 0.000004 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.40s CPU 0.48s WALL ( 1 calls) + electrons : 11.67s CPU 13.23s 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 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 10.49s CPU 11.84s WALL ( 14 calls) + sum_band : 1.08s 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 : 0.20s CPU 0.22s WALL ( 420 calls) + init_us_2:cp : 0.20s CPU 0.21s WALL ( 420 calls) + cegterg : 10.04s CPU 11.37s WALL ( 196 calls) + + Called by *egterg: + cdiaghg : 0.94s CPU 0.95s WALL ( 923 calls) + h_psi : 7.88s CPU 9.23s WALL ( 937 calls) + g_psi : 0.02s CPU 0.03s WALL ( 727 calls) + + Called by h_psi: + h_psi:calbec : 0.84s CPU 0.92s WALL ( 937 calls) + vloc_psi : 5.98s CPU 7.22s WALL ( 937 calls) + add_vuspsi : 1.01s CPU 1.02s WALL ( 937 calls) + + General routines + calbec : 0.89s CPU 0.98s WALL ( 993 calls) + fft : 0.04s CPU 0.05s WALL ( 160 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 6.42s CPU 7.74s WALL ( 47846 calls) + + Parallel routines + + PWSCF : 12.22s CPU 13.91s WALL + + + This run was terminated on: 13:12:28 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-45/scf/pw2bgw.in b/1_data_prepare/data/disp-45/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-45/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-45/scf/pw2bgw.out b/1_data_prepare/data/disp-45/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..e67c6bdb374dfc7ae0bd79ddde7821f7a41e6340 --- /dev/null +++ b/1_data_prepare/data/disp-45/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:46:44 + + 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 + 13012 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: 11:46:44 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-47/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-47/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-47/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-47/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-47/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-47/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-47/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-47/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-47/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-47/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-47/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-47/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-47/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-47/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-47/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-47/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-47/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..68aa4552651bea0628a03bd7e95ca8e6faf71e99 --- /dev/null +++ b/1_data_prepare/data/disp-47/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-2.504464242444146005e-02 9.401112255066913503e-01 1.745896627059954964e+00 2.669959389117661175e+00 1.754832786712524628e+00 2.660752064438074438e+00 3.680568238001543868e+00 4.539351092278650412e+00 -1.576083053144391177e-01 9.502111289139500983e-01 1.750937093843065506e+00 2.722003036693178224e+00 1.912877004770219491e+00 2.568824908296934773e+00 3.556796068087888507e+00 4.457782881312586376e+00 +-5.668756653866626887e-05 9.623366443675239745e-01 1.804770257216440577e+00 2.843227741312279733e+00 -5.180334441796434486e-02 8.398001563979783368e-01 1.735466113629028806e+00 2.620479612261561009e+00 1.854907785875838488e+00 2.676391843709874596e+00 3.621905474235253664e+00 4.616865243804426200e+00 1.791848473854303236e+00 2.660120367033621758e+00 3.687892392055928781e+00 4.358558521653316475e+00 +-1.000326186518493976e-01 8.555827728245729569e-01 -3.493757886093289827e-02 8.719879433823610748e-01 1.843035356537834124e+00 2.780954320799881696e+00 1.634176802843063880e+00 2.738500046179249470e+00 1.686606244578927161e+00 2.598934844780426801e+00 1.791971555101136815e+00 2.550110669429450194e+00 3.495097273893130740e+00 4.532482006050002177e+00 3.450905942583835984e+00 4.487840547734315955e+00 diff --git a/1_data_prepare/data/disp-47/reconstruction/calc.py b/1_data_prepare/data/disp-47/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-47/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-47/reconstruction/hpro.log b/1_data_prepare/data/disp-47/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..dbc7421d24eb8e3a8f4f572ba729d74003c6e5db --- /dev/null +++ b/1_data_prepare/data/disp-47/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 1201 blocks + 10%|████ | 121/1201 [00:16<02:31, 7.13it/s] + 20%|████████ | 242/1201 [00:33<02:13, 7.17it/s] + 30%|████████████ | 363/1201 [00:49<01:51, 7.50it/s] + 40%|████████████████ | 484/1201 [01:05<01:35, 7.50it/s] + 50%|████████████████████▏ | 605/1201 [01:19<01:15, 7.87it/s] + 60%|████████████████████████▏ | 726/1201 [01:33<00:58, 8.07it/s] + 71%|████████████████████████████▏ | 847/1201 [01:46<00:42, 8.36it/s] + 81%|████████████████████████████████▏ | 968/1201 [02:02<00:28, 8.14it/s] + 91%|████████████████████████████████████▎ | 1089/1201 [02:18<00:13, 8.02it/s] +100%|████████████████████████████████████████| 1201/1201 [02:36<00:00, 7.65it/s] +Done, elapsed time: 156.9s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:40 + diff --git a/1_data_prepare/data/disp-47/scf/diamond.save/C.upf b/1_data_prepare/data/disp-47/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-47/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 -0.010519296866 -0.017524610820 0.010503404641 + C 0.123045723612 0.116814880081 0.146743075094 + C 1.003355207641 0.986850124884 0.502607858906 + C 0.146517563253 0.097942191146 0.650574599106 + C 0.005102218311 0.511588378190 -0.019625163209 + C 0.134567201202 0.645066755227 0.100868783361 + C -0.043583588692 0.501721184400 0.530117402749 + C 0.114890463511 0.652841537592 0.619754788505 + C 0.518520092254 -0.045684026748 0.001498911689 + C 0.606267950988 0.122337276499 0.144052162672 + C 0.513448267149 -0.011073286423 0.501944353136 + C 0.623068808437 0.091848677143 0.671258426428 + C 0.472956089871 0.506886151826 0.029384385319 + C 0.648132529822 0.622538064222 0.097625913895 + C 0.502102925266 0.465350381377 0.531788971123 + C 0.615169076379 0.642986390571 0.606742480797 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-47/scf/pw.out b/1_data_prepare/data/disp-47/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..5ced96cd2ea38f7258f1a0db3105f21f8e73f9ed --- /dev/null +++ b/1_data_prepare/data/disp-47/scf/pw.out @@ -0,0 +1,547 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:12:45 + + 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 + 9209 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) = ( -0.0099295 -0.0000225 -0.0396601 ) + 2 C tau( 2) = ( 0.3727272 0.3815390 0.3392141 ) + 3 C tau( 3) = ( 2.1064117 2.1297534 2.8145754 ) + 4 C tau( 4) = ( 1.0585626 1.1272585 0.3457183 ) + 5 C tau( 5) = ( 0.6957410 -0.0205385 0.7307108 ) + 6 C tau( 6) = ( 1.0549122 0.3329568 1.1025689 ) + 7 C tau( 7) = ( 1.4592401 0.6880627 0.6479044 ) + 8 C tau( 8) = ( 1.7997230 1.0389453 1.0857370 ) + 9 C tau( 9) = ( -0.0624872 0.7354179 0.6686912 ) + 10 C tau( 10) = ( 0.3767316 1.0611129 1.0304034 ) + 11 C tau( 11) = ( 0.6941965 1.4359820 0.7104655 ) + 12 C tau( 12) = ( 1.0791964 1.8304551 1.0110460 ) + 13 C tau( 13) = ( 0.7584011 0.7104167 1.3857062 ) + 14 C tau( 14) = ( 1.0184657 1.0546617 1.7969996 ) + 15 C tau( 15) = ( 1.4101680 1.4621439 1.3681856 ) + 16 C tau( 16) = ( 1.7673835 1.7280439 1.7793005 ) + + 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 = -191.96452364 Ry + estimated scf accuracy < 0.97934976 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.53E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.1 secs + + total energy = -192.05030849 Ry + estimated scf accuracy < 0.07827166 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.22E-04, avg # of iterations = 2.1 + + total cpu time spent up to now is 3.0 secs + + total energy = -192.07188292 Ry + estimated scf accuracy < 0.01435521 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.24E-05, avg # of iterations = 2.4 + + total cpu time spent up to now is 3.8 secs + + total energy = -192.07508295 Ry + estimated scf accuracy < 0.00028017 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.38E-07, avg # of iterations = 6.8 + + total cpu time spent up to now is 5.3 secs + + total energy = -192.07535611 Ry + estimated scf accuracy < 0.00040978 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.38E-07, avg # of iterations = 3.2 + + total cpu time spent up to now is 6.2 secs + + total energy = -192.07542663 Ry + estimated scf accuracy < 0.00000977 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.53E-08, avg # of iterations = 6.4 + + total cpu time spent up to now is 7.6 secs + + total energy = -192.07543505 Ry + estimated scf accuracy < 0.00001285 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.53E-08, avg # of iterations = 2.1 + + total cpu time spent up to now is 8.2 secs + + total energy = -192.07543479 Ry + estimated scf accuracy < 0.00000282 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.41E-09, avg # of iterations = 4.1 + + total cpu time spent up to now is 9.2 secs + + total energy = -192.07543576 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.68E-11, avg # of iterations = 5.9 + + total cpu time spent up to now is 10.6 secs + + total energy = -192.07543575 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.68E-11, avg # of iterations = 4.0 + + total cpu time spent up to now is 11.6 secs + + total energy = -192.07543578 Ry + estimated scf accuracy < 9.3E-09 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.45E-11, avg # of iterations = 5.1 + + total cpu time spent up to now is 12.7 secs + + total energy = -192.07543578 Ry + estimated scf accuracy < 1.8E-09 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.76E-12, avg # of iterations = 2.4 + + total cpu time spent up to now is 13.5 secs + + total energy = -192.07543578 Ry + estimated scf accuracy < 2.3E-10 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.66E-13, avg # of iterations = 5.2 + + total cpu time spent up to now is 14.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.4193 -3.1899 -2.9666 -2.8472 -2.2873 -0.8977 -0.7130 -0.4568 + -0.0739 0.1022 0.3834 0.7237 1.0948 1.2322 1.7195 6.4358 + 6.7052 6.8206 6.9444 7.0641 7.1629 9.4924 9.6925 10.0037 + 10.2839 10.4817 10.7758 11.3551 11.7229 12.7457 14.0335 14.8734 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.7035 -5.4210 -3.2121 -3.0518 -2.4884 -1.7739 -1.4568 -1.0829 + 0.8151 1.1517 1.3473 2.5294 3.0160 3.2931 3.9875 5.4637 + 5.6574 5.9192 7.0397 7.2577 7.5122 7.7537 8.4815 8.8381 + 9.1111 9.5411 9.7723 10.3836 10.5907 11.6965 11.8668 13.1035 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.4782 -4.7674 -3.9263 -3.8537 -3.5106 -3.0413 0.3718 0.7073 + 0.9847 1.1553 2.3266 2.5353 2.9735 3.1903 5.0957 5.2648 + 5.4713 5.6522 6.1398 7.1098 7.3235 7.6455 7.7886 8.0645 + 8.3630 9.8261 9.9298 10.2576 10.7723 11.2182 11.5900 12.0851 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.8373 -5.5844 -5.1243 -3.6581 -3.5333 -1.0592 -0.7521 -0.5416 + 1.3041 1.8676 2.0202 3.6703 4.2564 4.6383 4.7821 5.0723 + 5.3874 6.1708 6.3407 6.6997 6.9238 7.3678 7.6300 8.0333 + 8.2000 8.7725 9.1973 9.3440 9.7754 10.3661 10.9507 12.5808 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.6801 -5.5216 -3.0937 -2.9623 -2.5549 -1.8396 -1.4442 -0.8301 + 0.7140 0.9074 1.1472 2.4472 2.8475 3.3355 4.1661 5.6514 + 5.7940 6.2098 6.9680 7.3496 7.6341 8.1436 8.4834 8.6716 + 8.9905 9.2657 9.6034 10.3362 10.7839 11.1345 12.2471 13.3907 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.6871 -5.4846 -3.2949 -2.8539 -2.5113 -1.8562 -1.5387 -0.9794 + 0.7844 1.2217 1.3333 2.6428 3.0963 3.6317 4.0457 5.1455 + 5.2645 5.7492 7.1710 7.3617 7.6310 7.8054 8.1485 8.4995 + 9.0485 9.4123 9.7776 10.1394 10.8704 11.7750 12.5035 13.4378 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.7645 -5.1552 -3.3636 -2.9632 -2.7782 -1.8230 -1.4860 -1.1270 + 0.8698 1.0907 1.7408 2.9232 3.2017 3.5113 4.0094 4.9585 + 5.1901 5.4119 7.1383 7.3383 7.4709 8.0116 8.2647 8.4828 + 9.0641 9.5649 9.8266 10.3908 10.6702 11.0384 13.1296 13.9178 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.4586 -4.9407 -3.9691 -3.6257 -3.3887 -3.1765 0.4718 0.5531 + 0.9618 1.2040 2.2380 2.6532 3.0878 3.3563 5.0177 5.1713 + 5.3875 5.4927 5.9790 6.9006 7.2811 7.6332 8.0012 8.1991 + 8.5249 9.4711 9.8898 10.4727 10.9010 11.1836 11.5097 12.7216 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.4620 -4.8857 -4.0326 -3.6591 -3.5141 -2.9764 0.2893 0.7140 + 0.8703 1.3740 2.1981 2.4554 3.0423 3.3724 5.1423 5.1859 + 5.4540 5.6177 6.0548 6.7891 7.2354 7.7473 7.8739 8.2447 + 8.6837 9.4513 9.9140 10.3083 10.5648 11.2626 11.7726 12.4339 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.5432 -6.0213 -5.3575 -3.4451 -2.9162 -1.6773 -0.8546 -0.1797 + 1.0298 1.4931 2.5627 3.8273 4.0531 4.1673 5.0542 5.3452 + 5.7293 5.9335 6.2433 6.6861 6.9252 7.0089 7.9168 8.1881 + 8.4459 8.8332 9.1439 9.4115 9.8707 10.2518 10.8851 12.2137 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.7656 -5.7233 -5.1657 -3.6134 -3.4192 -1.1045 -0.6606 -0.4786 + 1.2085 1.3732 2.3239 3.6156 4.3402 4.6090 4.9774 5.1045 + 5.4713 6.0074 6.2653 6.5161 6.9453 7.5290 7.6777 8.0575 + 8.3885 8.7486 8.9695 9.4663 9.8617 10.5247 10.6230 12.9535 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.6254 -5.7183 -5.5839 -3.2511 -3.1942 -1.7856 -0.6542 -0.0743 + 1.1162 1.6263 2.2276 3.7019 4.2783 4.4690 5.0435 5.1140 + 5.4758 5.8966 6.1516 6.6397 6.9284 7.1766 7.7922 8.2605 + 8.3644 8.7190 9.1406 9.4094 9.7823 10.3906 11.1015 12.3719 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.6105 -5.8125 -5.5001 -3.4397 -2.9627 -1.6982 -0.6984 -0.1234 + 1.0657 1.2855 2.5154 3.6283 3.8945 4.2588 5.2030 5.3533 + 5.6358 5.9974 6.5006 6.7846 6.8761 6.9560 7.9869 8.3546 + 8.6273 8.7423 9.0388 9.4115 9.7092 10.6843 10.8822 11.6339 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.7852 -5.6900 -5.1322 -3.7927 -3.3016 -1.1926 -0.8473 -0.2824 + 1.4303 1.6276 2.1346 3.6755 4.2913 4.5273 4.8413 5.3308 + 5.5126 6.0235 6.1546 6.3644 7.0824 7.3522 7.6067 7.9008 + 8.2910 8.4238 9.0521 9.4995 10.0630 10.4085 10.7590 13.2684 + + highest occupied level (ev): 14.8734 + +! total energy = -192.07543578 Ry + estimated scf accuracy < 6.6E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 63.17197346 Ry + hartree contribution = 16.74979242 Ry + xc contribution = -69.56091255 Ry + ewald contribution = -202.43628911 Ry + + convergence has been achieved in 14 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.14982559 -0.00271122 0.16502366 + atom 2 type 1 force = -0.12240958 -0.11491321 0.02550241 + atom 3 type 1 force = 0.17284991 0.01602602 0.11170088 + atom 4 type 1 force = 0.06891308 -0.24715620 -0.00701784 + atom 5 type 1 force = -0.00373627 0.11992810 -0.03308579 + atom 6 type 1 force = 0.06702780 0.05981609 -0.30552249 + atom 7 type 1 force = -0.16960056 0.13045793 0.21247241 + atom 8 type 1 force = -0.25162047 0.13152694 -0.20115795 + atom 9 type 1 force = 0.39153102 -0.01608132 0.01418532 + atom 10 type 1 force = -0.09124612 -0.00301300 0.07494648 + atom 11 type 1 force = 0.11570812 -0.05168003 -0.04209212 + atom 12 type 1 force = -0.15272956 -0.21682633 0.22128977 + atom 13 type 1 force = -0.21669564 0.03150225 0.09872172 + atom 14 type 1 force = 0.03248361 0.15774379 -0.24999384 + atom 15 type 1 force = 0.03685741 -0.14630244 0.11163130 + atom 16 type 1 force = -0.02715836 0.15168262 -0.19660392 + The non-local contrib. to forces + atom 1 type 1 force = 0.05522597 0.01260089 0.13750704 + atom 2 type 1 force = -0.08916714 -0.05422463 0.01836946 + atom 3 type 1 force = 0.09229807 0.02416211 0.03377156 + atom 4 type 1 force = 0.04897537 -0.21325826 -0.01741516 + atom 5 type 1 force = 0.02512847 0.07232340 -0.07552628 + atom 6 type 1 force = 0.01680040 0.03286396 -0.19135925 + atom 7 type 1 force = -0.10823158 0.08647374 0.16886846 + atom 8 type 1 force = -0.14394300 0.12993317 -0.16144729 + atom 9 type 1 force = 0.26260333 -0.03475856 0.07413342 + atom 10 type 1 force = -0.07413064 0.05935959 0.05986880 + atom 11 type 1 force = 0.08215787 -0.04277993 -0.09888688 + atom 12 type 1 force = -0.12029828 -0.19068525 0.16232374 + atom 13 type 1 force = -0.17608426 0.02240163 0.05870042 + atom 14 type 1 force = 0.06819303 0.04192724 -0.16321536 + atom 15 type 1 force = 0.04216478 -0.08974781 0.10334471 + atom 16 type 1 force = -0.01547447 0.14034317 -0.11136463 + The ionic contribution to forces + atom 1 type 1 force = 1.62531007 -0.59096829 0.47734733 + atom 2 type 1 force = 0.21238891 -0.61996355 0.73467585 + atom 3 type 1 force = 1.00587962 -0.81840245 1.33105649 + atom 4 type 1 force = 0.48654095 -1.13875445 0.92091082 + atom 5 type 1 force = -0.66823568 1.45257514 -0.72671496 + atom 6 type 1 force = 0.10978500 0.96716788 -1.66938826 + atom 7 type 1 force = -1.51323592 0.96467249 0.22595648 + atom 8 type 1 force = -2.01639537 0.37896706 -0.25544720 + atom 9 type 1 force = 2.17571812 -0.03444081 -0.30304437 + atom 10 type 1 force = 0.14627937 -0.93585419 0.43140035 + atom 11 type 1 force = 0.63468357 -0.60791309 0.95935255 + atom 12 type 1 force = 0.03520938 -1.10066554 1.21392995 + atom 13 type 1 force = -0.91224125 0.79364574 -0.39406846 + atom 14 type 1 force = -0.09318424 1.69371484 -1.66127722 + atom 15 type 1 force = -0.84235762 -0.50186376 -0.14365315 + atom 16 type 1 force = -0.38614491 0.09808300 -1.14103621 + The local contribution to forces + atom 1 type 1 force = -1.51899918 0.57245554 -0.44291299 + atom 2 type 1 force = -0.25119801 0.55394986 -0.72234282 + atom 3 type 1 force = -0.91283077 0.80724738 -1.24698644 + atom 4 type 1 force = -0.46476177 1.09242733 -0.90854428 + atom 5 type 1 force = 0.63779989 -1.39559899 0.76484284 + atom 6 type 1 force = -0.05880915 -0.93672682 1.53857450 + atom 7 type 1 force = 1.44094036 -0.91136906 -0.17237406 + atom 8 type 1 force = 1.89359450 -0.37008986 0.20757350 + atom 9 type 1 force = -2.02354949 0.05245637 0.24365186 + atom 10 type 1 force = -0.16844373 0.87057094 -0.41267810 + atom 11 type 1 force = -0.59357012 0.59777980 -0.90095243 + atom 12 type 1 force = -0.07641143 1.06265504 -1.14357307 + atom 13 type 1 force = 0.85871919 -0.78037223 0.43811786 + atom 14 type 1 force = 0.05849960 -1.56792616 1.56030887 + atom 15 type 1 force = 0.83514622 0.43863770 0.15528752 + atom 16 type 1 force = 0.37691174 -0.08271103 1.04381635 + The core correction contribution to forces + atom 1 type 1 force = -0.01170788 0.00319961 -0.00691528 + atom 2 type 1 force = 0.00556850 0.00532421 -0.00519840 + atom 3 type 1 force = -0.01249685 0.00301593 -0.00613691 + atom 4 type 1 force = -0.00184067 0.01242707 -0.00196570 + atom 5 type 1 force = 0.00156812 -0.00936828 0.00430972 + atom 6 type 1 force = -0.00075013 -0.00348538 0.01664903 + atom 7 type 1 force = 0.01092476 -0.00931789 -0.00998007 + atom 8 type 1 force = 0.01511983 -0.00728178 0.00816217 + atom 9 type 1 force = -0.02323702 0.00065957 -0.00055509 + atom 10 type 1 force = 0.00505229 0.00290892 -0.00364373 + atom 11 type 1 force = -0.00756227 0.00123038 -0.00160339 + atom 12 type 1 force = 0.00877261 0.01186520 -0.01138804 + atom 13 type 1 force = 0.01290819 -0.00417035 -0.00403012 + atom 14 type 1 force = -0.00102622 -0.00997005 0.01418596 + atom 15 type 1 force = 0.00190223 0.00667265 -0.00334892 + atom 16 type 1 force = -0.00245348 -0.00403126 0.01197912 + 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 = -0.00000339 0.00000104 -0.00000242 + atom 2 type 1 force = -0.00000185 0.00000091 -0.00000165 + atom 3 type 1 force = -0.00000017 0.00000306 -0.00000378 + atom 4 type 1 force = -0.00000082 0.00000211 -0.00000349 + atom 5 type 1 force = 0.00000293 -0.00000316 0.00000292 + atom 6 type 1 force = 0.00000168 -0.00000355 0.00000152 + atom 7 type 1 force = 0.00000182 -0.00000134 0.00000163 + atom 8 type 1 force = 0.00000356 -0.00000165 0.00000090 + atom 9 type 1 force = -0.00000393 0.00000211 -0.00000047 + atom 10 type 1 force = -0.00000342 0.00000174 -0.00000082 + atom 11 type 1 force = -0.00000093 0.00000281 -0.00000194 + atom 12 type 1 force = -0.00000184 0.00000423 -0.00000278 + atom 13 type 1 force = 0.00000248 -0.00000255 0.00000205 + atom 14 type 1 force = 0.00000143 -0.00000207 0.00000394 + atom 15 type 1 force = 0.00000179 -0.00000121 0.00000116 + atom 16 type 1 force = 0.00000274 -0.00000126 0.00000149 + + Total force = 1.031763 Total SCF correction = 0.000016 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.48s WALL ( 1 calls) + electrons : 13.00s CPU 14.10s WALL ( 1 calls) + forces : 0.12s CPU 0.12s 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 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 11.76s CPU 12.70s WALL ( 14 calls) + sum_band : 1.14s CPU 1.28s WALL ( 14 calls) + v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) + + Called by c_bands: + init_us_2 : 0.22s CPU 0.23s WALL ( 420 calls) + init_us_2:cp : 0.22s CPU 0.23s WALL ( 420 calls) + cegterg : 11.23s CPU 12.17s WALL ( 196 calls) + + Called by *egterg: + cdiaghg : 1.11s CPU 1.12s WALL ( 949 calls) + h_psi : 8.87s CPU 9.83s WALL ( 963 calls) + g_psi : 0.03s CPU 0.03s WALL ( 753 calls) + + Called by h_psi: + h_psi:calbec : 0.92s CPU 0.97s WALL ( 963 calls) + vloc_psi : 6.69s CPU 7.59s WALL ( 963 calls) + add_vuspsi : 1.19s CPU 1.20s WALL ( 963 calls) + + General routines + calbec : 0.96s CPU 1.01s WALL ( 1019 calls) + fft : 0.04s CPU 0.05s WALL ( 160 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 7.06s CPU 8.02s WALL ( 50680 calls) + + Parallel routines + + PWSCF : 13.56s CPU 14.81s WALL + + + This run was terminated on: 13:13: 0 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-47/scf/pw2bgw.in b/1_data_prepare/data/disp-47/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-47/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-47/scf/pw2bgw.out b/1_data_prepare/data/disp-47/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..7d9b124a5279e0e70c1c6f362124cd04cdb0fa66 --- /dev/null +++ b/1_data_prepare/data/disp-47/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:47: 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 + 12963 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: 11:47: 5 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=