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Program PHONON v.7.2 starts on 3Mar2026 at 13:19:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
9135 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Reading xml data from directory:
/home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/diamond.save/
R & G space division: proc/nbgrp/npool/nimage = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
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 47 47 15 613 613 111
Max 48 48 16 615 615 114
Sum 379 379 121 4909 4909 893
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions in /home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/
Calculation of q = 0.0000000 0.0000000 0.0000000
Phonons at Gamma
bravais-lattice index = 0
lattice parameter (alat) = 6.7407 a.u.
unit-cell volume = 76.5678 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.74065 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.0000 0.5000 0.5000 )
a(2) = ( 0.5000 0.0000 0.5000 )
a(3) = ( 0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 1.0000 1.0000 )
b(2) = ( 1.0000 -1.0000 1.0000 )
b(3) = ( 1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0110 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 276.2202 ( 614 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 331
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
Mode symmetry, O_h (m-3m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
Alpha used in Ewald sum = 2.5000
PHONON : 0.41s CPU 0.69s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 5.6 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.242E-07
iter # 2 total cpu time : 10.4 secs av.it.: 9.9
thresh= 6.513E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.696E-09
iter # 3 total cpu time : 15.2 secs av.it.: 9.6
thresh= 6.852E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.817E-10
iter # 4 total cpu time : 20.2 secs av.it.: 10.0
thresh= 1.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.709E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 25.2 secs av.it.: 6.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.647E-07
iter # 2 total cpu time : 30.2 secs av.it.: 10.1
thresh= 5.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.567E-09
iter # 3 total cpu time : 35.2 secs av.it.: 10.1
thresh= 5.972E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-10
iter # 4 total cpu time : 40.3 secs av.it.: 10.3
thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.820E-13
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.924210 [THz] = 230.966792 [cm-1]
freq ( 2) = 6.924210 [THz] = 230.966792 [cm-1]
freq ( 3) = 6.924210 [THz] = 230.966792 [cm-1]
freq ( 4) = 40.971708 [THz] = 1366.669063 [cm-1]
freq ( 5) = 40.971708 [THz] = 1366.669063 [cm-1]
freq ( 6) = 40.971708 [THz] = 1366.669063 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1- 3) = 231.0 [cm-1] --> T_1u G_15 G_4- I
freq ( 4- 6) = 1366.7 [cm-1] --> T_2g G_25' G_5+ R
PHONON : 25.46s CPU 40.45s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.11s CPU 0.13s WALL ( 1 calls)
phq_init : 0.11s CPU 0.13s WALL ( 1 calls)
set_drhoc : 0.01s CPU 0.01s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_2 : 0.06s CPU 0.08s WALL ( 4634 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.07s CPU 0.08s WALL ( 1 calls)
dynmat_us : 0.06s CPU 0.07s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 25.05s CPU 39.74s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 25.05s CPU 39.74s WALL ( 1 calls)
solve_linter : 24.89s CPU 39.53s WALL ( 2 calls)
sth_kernel : 22.44s CPU 35.88s WALL ( 8 calls)
h_prec : 0.04s CPU 0.06s WALL ( 2648 calls)
apply_dpot_b : 1.26s CPU 2.03s WALL ( 5958 calls)
ortho : 0.12s CPU 0.19s WALL ( 7944 calls)
cgsolve : 19.17s CPU 30.55s WALL ( 7944 calls)
incdrhoscf : 1.46s CPU 2.38s WALL ( 7944 calls)
0.00s GPU ( 7944 calls)
dv_of_drho : 0.01s CPU 0.01s WALL ( 24 calls)
mix_pot : 0.00s CPU 0.00s WALL ( 8 calls)
drhodv : 0.16s CPU 0.21s WALL ( 2 calls)
psymdvscf : 0.17s CPU 0.18s WALL ( 8 calls)
dvqpsi_us : 2.14s CPU 3.24s WALL ( 1986 calls)
0.00s GPU ( 1986 calls)
dvqpsi_us_on : 0.19s CPU 0.27s WALL ( 1986 calls)
add_vuspsi : 0.32s CPU 0.50s WALL ( 81116 calls)
General routines
calbec : 1.40s CPU 2.25s WALL ( 173486 calls)
fft : 0.08s CPU 0.14s WALL ( 401 calls)
ffts : 0.14s CPU 0.21s WALL ( 1998 calls)
fftw : 15.79s CPU 25.21s WALL ( 796334 calls)
davcio : 0.32s CPU 0.56s WALL ( 30153 calls)
write_rec : 0.00s CPU 0.00s WALL ( 10 calls)
Additional routines
ch_psi : 18.52s CPU 29.49s WALL ( 81116 calls)
last : 2.37s CPU 3.78s WALL ( 81116 calls)
Hesh : 0.12s CPU 0.20s WALL ( 81116 calls)
ch_psi_all_k : 1.90s CPU 3.02s WALL ( 81116 calls)
0.00s GPU ( 81116 calls)
ch_psi_calbe : 0.71s CPU 1.12s WALL ( 81116 calls)
0.00s GPU ( 81116 calls)
h_psi_bgrp : 15.58s CPU 24.81s WALL ( 81116 calls)
h_psi : 15.35s CPU 24.48s WALL ( 81116 calls)
h_psi:pot : 15.12s CPU 24.08s WALL ( 81116 calls)
h_psi:calbec : 1.00s CPU 1.58s WALL ( 81116 calls)
s_psi_bgrp : 0.23s CPU 0.39s WALL ( 170176 calls)
PHONON : 25.46s CPU 40.45s WALL
This run was terminated on: 13:20: 3 3Mar2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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