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Program PWSCF v.7.1 starts on 29Jul2022 at 16:44:58
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
950 MiB available memory on the printing compute node when the environment starts
Reading input from relax_twochem.in
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 = 4
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 40 40 15 362 362 82
Max 41 41 16 366 366 83
Sum 163 163 61 1459 1459 331
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/giovanni/test/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2600000 0.2600000 0.2600000 )
number of k points= 30 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0468750
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0468750
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
k( 11) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250
k( 12) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0468750
k( 13) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0468750
k( 14) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0468750
k( 15) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0468750
k( 16) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0468750
k( 17) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750
k( 18) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0468750
k( 19) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750
k( 20) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0937500
k( 21) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0937500
k( 22) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0937500
k( 23) = ( 0.1250000 -0.3750000 0.6250000), wk = 0.0937500
k( 24) = ( -0.1250000 0.3750000 0.6250000), wk = 0.0937500
k( 25) = ( -0.6250000 0.1250000 0.3750000), wk = 0.0937500
k( 26) = ( -0.8750000 0.1250000 0.1250000), wk = 0.0468750
k( 27) = ( -0.1250000 -0.8750000 -0.1250000), wk = 0.0468750
k( 28) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250
k( 29) = ( -0.3750000 -0.3750000 1.1250000), wk = 0.0468750
k( 30) = ( 0.3750000 0.3750000 1.1250000), wk = 0.0468750
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.48 MB
Estimated total dynamical RAM > 1.91 MB
---------------------------------2CHEM----------------------------------
You are performing a constrained density-functional perturbation theory
employing two chemical potentials, one for electrons and one for holes.
Please refer to:
Giovanni Marini, Matteo Calandra
Lattice dynamics of photoexcited insulators
constrained density-functional perturbation theory
Phys. Rev. B 104, 144103 (2021)
doi:10.1103/PhysRevB.104.144103
The conduction manifold is constituted by 4 bands
0.1000 electrons are placed in the conduction manifold
---------------------------------2CHEM----------------------------------
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.23E-04, avg # of iterations = 1.6
total cpu time spent up to now is 0.1 secs
total energy = -15.79321427 Ry
estimated scf accuracy < 0.05263589 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79631776 Ry
estimated scf accuracy < 0.00173498 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-05, avg # of iterations = 3.7
total cpu time spent up to now is 0.1 secs
total energy = -15.79640294 Ry
estimated scf accuracy < 0.00005166 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.46E-07, avg # of iterations = 2.6
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5349 4.5429 5.7236 6.3258 8.8194 9.1434 9.4613 11.0486
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4796 1.4913 3.8322 5.6568 9.0260 9.8165 10.3640 12.5334
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2301 -0.6650 3.8218 4.8071 8.5455 9.8381 10.4446 13.5975
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0051 2.9885 4.7829 5.1429 8.4339 10.0863 10.7441 11.0907
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.9421 1.3189 3.3982 4.0944 7.6544 9.0955 12.3041 12.6714
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.2098 -0.7455 2.2052 3.1108 8.5151 10.6933 11.6609 13.7149
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.5695 0.6544 2.7467 4.1389 9.0658 9.7288 11.4728 12.1829
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.4203 -0.5743 2.6087 3.5851 7.2097 8.1093 14.5581 14.7412
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0055 0.1682 4.8993 5.4200 8.0042 9.5192 10.1283 14.0491
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7032 -0.5467 2.1061 4.4355 8.1985 11.6647 11.8301 13.2052
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5398 4.9574 5.7635 5.7635 8.6992 9.3374 9.3374 11.1292
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4952 1.5890 4.0407 5.2324 9.0014 10.0454 10.2894 12.5217
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
-4.5195 1.8462 3.7748 5.2946 8.9295 9.9663 10.0252 12.6623
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2275 -0.6852 4.1727 4.4502 8.4330 9.7365 10.7487 13.7815
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.4046 -0.2477 3.8222 4.5377 8.3923 9.7246 10.3117 13.7172
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9995 2.8873 4.7267 5.3572 8.3627 9.9032 10.9963 11.2113
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0152 3.2894 4.7695 4.8160 8.3680 10.0725 10.7170 11.0616
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
-3.9692 1.5188 3.4176 3.8729 7.5445 9.2438 12.2809 12.5055
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
-3.9293 1.1985 3.7885 3.8489 7.4971 9.1952 12.3843 12.8433
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2242 -0.6910 2.0433 3.2233 8.7524 10.4423 11.5027 13.7861
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
-2.3646 -0.4261 2.0459 3.0927 8.5382 10.5969 11.5800 13.8779
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
-2.1650 -0.7816 1.9530 3.3651 8.7226 10.4378 11.7095 13.6981
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4786 0.2945 2.7388 4.4768 9.1156 10.0402 11.2512 12.1216
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.5158 0.3909 2.9637 4.1182 9.2955 9.7172 11.2347 12.4202
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
-3.4785 0.2532 2.9050 4.3328 9.0217 9.9688 11.3314 12.4852
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
-2.4093 -0.6184 2.8601 3.3830 6.9983 8.3000 14.7147 14.8558
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
-2.4839 -0.4581 2.7428 3.3906 7.0215 8.3047 14.5385 14.6463
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0909 0.5088 5.0228 5.0228 7.9008 9.6469 9.6469 13.9140
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.8856 -0.1109 2.0660 4.1932 7.9909 11.6460 11.7605 13.4518
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7730 -0.4454 2.3127 4.1637 7.9808 11.8540 12.1054 13.2144
the Fermi energy is 5.7469 ev
the conduction Fermi energy is 7.1239 ev
! total energy = -15.79640752 Ry
estimated scf accuracy < 0.00000045 Ry
smearing contrib. (-TS) = -0.00069564 Ry
internal energy E=F+TS = -15.79571187 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 4.85043678 Ry
hartree contribution = 1.04222178 Ry
xc contribution = -4.79555149 Ry
ewald contribution = -16.89281894 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01963105 0.01963105 0.01963105
atom 2 type 1 force = -0.01963105 -0.01963105 -0.01963105
Total force = 0.048086 Total SCF correction = 0.000295
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -37.31
-0.00025360 -0.00017396 -0.00017396 -37.31 -25.59 -25.59
-0.00017396 -0.00025360 -0.00017396 -25.59 -37.31 -25.59
-0.00017396 -0.00017396 -0.00025360 -25.59 -25.59 -37.31
BFGS Geometry Optimization
Energy error = 0.0E+00 Ry
Gradient error = 2.0E-02 Ry/Bohr
number of scf cycles = 1
number of bfgs steps = 0
energy new = -15.7964075156 Ry
new trust radius = 0.0340019802 bohr
new conv_thr = 0.0000010000 Ry
ATOMIC_POSITIONS (alat)
Si 0.0019246130 0.0019246130 0.0019246130
Si 0.2580753870 0.2580753870 0.2580753870
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -15.79835380 Ry
estimated scf accuracy < 0.00008593 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-06, avg # of iterations = 1.6
total cpu time spent up to now is 0.2 secs
total energy = -15.79836500 Ry
estimated scf accuracy < 0.00000369 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.61E-08, avg # of iterations = 1.4
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5330 4.5919 5.8063 6.1779 8.8494 9.1768 9.3996 11.0582
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4817 1.5354 3.8555 5.5665 9.0396 9.8821 10.2785 12.5611
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2421 -0.6276 3.8672 4.7297 8.5349 9.8509 10.4229 13.6306
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0030 3.0143 4.8441 5.0557 8.4348 10.0731 10.7734 11.0758
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.9395 1.3314 3.4393 4.0386 7.6406 9.1235 12.3230 12.6485
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.2133 -0.7157 2.1517 3.1383 8.5651 10.6596 11.6311 13.7408
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.5436 0.5583 2.7842 4.1818 9.0998 9.7760 11.4247 12.2195
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.4165 -0.5684 2.6435 3.5406 7.1826 8.1489 14.5933 14.7196
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0099 0.2011 4.9801 5.3037 8.0014 9.6161 9.9981 14.0518
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7215 -0.4972 2.1254 4.3781 8.1717 11.7139 11.8234 13.2419
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5361 4.8490 5.8324 5.8324 8.7493 9.3210 9.3210 11.1082
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4914 1.5986 3.9783 5.3091 9.0119 10.0865 10.1808 12.5473
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
-4.5066 1.7570 3.8149 5.3494 8.9635 9.9792 10.0746 12.6394
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2407 -0.6404 4.0786 4.5159 8.4596 9.7716 10.6346 13.7405
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.3537 -0.3650 3.8613 4.5717 8.4303 9.7617 10.3613 13.7127
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9995 2.9469 4.7845 5.2171 8.3917 9.9533 10.9273 11.1603
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0093 3.1997 4.8118 4.8798 8.3895 10.0634 10.7520 11.0671
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
-3.9565 1.4561 3.4461 3.9073 7.5677 9.2190 12.2961 12.5568
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
-3.9316 1.2532 3.6795 3.8922 7.5391 9.1908 12.3581 12.7680
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2220 -0.6815 2.0529 3.2055 8.7189 10.4893 11.5374 13.7916
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
-2.3140 -0.5114 2.0497 3.1292 8.5793 10.5954 11.5836 13.8413
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
-2.1859 -0.7380 1.9941 3.2967 8.7021 10.4850 11.6687 13.7295
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4863 0.3337 2.7802 4.3888 9.1467 9.9618 11.2813 12.1799
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.5095 0.3952 2.9187 4.1668 9.2504 9.7651 11.2728 12.3692
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
-3.4863 0.3069 2.8897 4.2949 9.0775 9.9302 11.3310 12.4041
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
-2.4098 -0.5959 2.7970 3.4190 7.0451 8.2731 14.7020 14.7773
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
-2.4573 -0.4941 2.7233 3.4238 7.0597 8.2752 14.5804 14.6585
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0639 0.4141 5.0596 5.0596 7.9314 9.6964 9.6964 13.9627
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.8380 -0.2229 2.0977 4.2324 8.0341 11.6925 11.7908 13.4210
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7648 -0.4332 2.2501 4.2137 8.0279 11.8367 12.0034 13.2433
the Fermi energy is 5.7760 ev
the conduction Fermi energy is 7.1277 ev
! total energy = -15.79836542 Ry
estimated scf accuracy < 0.00000019 Ry
smearing contrib. (-TS) = -0.00064412 Ry
internal energy E=F+TS = -15.79772130 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 4.85352550 Ry
hartree contribution = 1.04095918 Ry
xc contribution = -4.79520877 Ry
ewald contribution = -16.89699722 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01314887 0.01314887 0.01314887
atom 2 type 1 force = -0.01314887 -0.01314887 -0.01314887
Total force = 0.032208 Total SCF correction = 0.000082
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -38.92
-0.00026457 -0.00011377 -0.00011377 -38.92 -16.74 -16.74
-0.00011377 -0.00026457 -0.00011377 -16.74 -38.92 -16.74
-0.00011377 -0.00011377 -0.00026457 -16.74 -16.74 -38.92
Energy error = 2.0E-03 Ry
Gradient error = 1.3E-02 Ry/Bohr
number of scf cycles = 2
number of bfgs steps = 1
energy old = -15.7964075156 Ry
energy new = -15.7983654221 Ry
CASE: energy _new < energy _old
new trust radius = 0.0374021782 bohr
new conv_thr = 0.0000001315 Ry
ATOMIC_POSITIONS (alat)
Si 0.0040416873 0.0040416873 0.0040416873
Si 0.2559583127 0.2559583127 0.2559583127
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.5
total cpu time spent up to now is 0.3 secs
total energy = -15.79944989 Ry
estimated scf accuracy < 0.00007323 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.15E-07, avg # of iterations = 1.7
total cpu time spent up to now is 0.3 secs
total energy = -15.79946151 Ry
estimated scf accuracy < 0.00000393 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.91E-08, avg # of iterations = 1.5
total cpu time spent up to now is 0.3 secs
total energy = -15.79946211 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.50E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5315 4.6445 5.9048 6.0150 8.8505 9.2493 9.3252 11.0692
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4852 1.5873 3.8755 5.4754 9.0333 9.9645 10.1898 12.5827
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2584 -0.5830 3.9119 4.6540 8.5107 9.8394 10.4301 13.6674
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0013 3.0398 4.8937 4.9838 8.4276 10.0545 10.8006 11.0769
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.9380 1.3432 3.4848 3.9837 7.6163 9.1550 12.3333 12.6402
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.2222 -0.6779 2.0890 3.1739 8.6229 10.5993 11.6074 13.7699
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.5142 0.4465 2.8282 4.2322 9.1397 9.8309 11.3614 12.2663
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.4164 -0.5600 2.6838 3.4955 7.1422 8.1954 14.6350 14.6946
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0165 0.2397 5.0772 5.1741 7.9932 9.7292 9.8470 14.0442
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7457 -0.4375 2.1448 4.3197 8.1288 11.7642 11.8228 13.2819
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5325 4.7204 5.9133 5.9133 8.8135 9.3009 9.3009 11.0825
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4880 1.6067 3.9093 5.4008 9.0229 10.0537 10.1346 12.5761
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4925 1.6529 3.8616 5.4135 9.0061 9.9926 10.1332 12.6044
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2581 -0.5868 3.9716 4.5938 8.4881 9.8072 10.5027 13.6983
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2923 -0.5046 3.9072 4.6112 8.4766 9.8055 10.4195 13.6944
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0002 3.0181 4.8522 5.0569 8.4159 10.0135 10.8472 11.1059
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0031 3.0939 4.8607 4.9561 8.4128 10.0512 10.7937 11.0765
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
-3.9431 1.3800 3.4847 3.9474 7.5932 9.1845 12.3197 12.6180
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
-3.9357 1.3189 3.5548 3.9427 7.5852 9.1765 12.3364 12.6824
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2247 -0.6678 2.0606 3.1927 8.6706 10.5436 11.5817 13.7867
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2534 -0.6157 2.0579 3.1718 8.6270 10.5784 11.5950 13.7990
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
-2.2144 -0.6843 2.0424 3.2207 8.6662 10.5416 11.6216 13.7659
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4972 0.3801 2.8275 4.2925 9.1592 9.8831 11.3167 12.2543
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.5040 0.3988 2.8678 4.2270 9.1869 9.8270 11.3148 12.3114
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
-3.4972 0.3718 2.8619 4.2632 9.1359 9.8774 11.3313 12.3204
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
-2.4145 -0.5681 2.7281 3.4611 7.0995 8.2341 14.6885 14.6900
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
-2.4288 -0.5375 2.7060 3.4625 7.1039 8.2344 14.6290 14.6778
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0326 0.3028 5.1021 5.1021 7.9700 9.7550 9.7550 14.0158
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7810 -0.3555 2.1355 4.2782 8.0853 11.7468 11.8241 13.3440
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7584 -0.4182 2.1802 4.2724 8.0837 11.7949 11.8876 13.2789
the Fermi energy is 5.8552 ev
the conduction Fermi energy is 7.1302 ev
! total energy = -15.79946212 Ry
estimated scf accuracy < 2.3E-09 Ry
smearing contrib. (-TS) = -0.00073813 Ry
internal energy E=F+TS = -15.79872400 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 4.85552363 Ry
hartree contribution = 1.04024644 Ry
xc contribution = -4.79501838 Ry
ewald contribution = -16.89947569 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00375556 0.00375556 0.00375556
atom 2 type 1 force = -0.00375556 -0.00375556 -0.00375556
Total force = 0.009199 Total SCF correction = 0.000029
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -39.93
-0.00027144 -0.00003873 -0.00003873 -39.93 -5.70 -5.70
-0.00003873 -0.00027144 -0.00003873 -5.70 -39.93 -5.70
-0.00003873 -0.00003873 -0.00027144 -5.70 -5.70 -39.93
Energy error = 1.1E-03 Ry
Gradient error = 3.8E-03 Ry/Bohr
number of scf cycles = 3
number of bfgs steps = 2
energy old = -15.7983654221 Ry
energy new = -15.7994621241 Ry
CASE: energy _new < energy _old
new trust radius = 0.0149538334 bohr
new conv_thr = 0.0000000376 Ry
ATOMIC_POSITIONS (alat)
Si 0.0048881186 0.0048881186 0.0048881186
Si 0.2551118814 0.2551118814 0.2551118814
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
total cpu time spent up to now is 0.3 secs
total energy = -15.79956364 Ry
estimated scf accuracy < 0.00002686 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.36E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.79956869 Ry
estimated scf accuracy < 0.00000151 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.89E-08, avg # of iterations = 1.3
total cpu time spent up to now is 0.4 secs
total energy = -15.79956894 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.70E-10, avg # of iterations = 1.5
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5316 4.6621 5.9428 5.9553 8.8439 9.2852 9.2943 11.0723
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4872 1.6063 3.8804 5.4444 9.0261 9.9932 10.1617 12.5876
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2656 -0.5664 3.9249 4.6301 8.4989 9.8262 10.4422 13.6805
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0013 3.0474 4.8836 4.9870 8.4226 10.0450 10.8097 11.0821
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.9384 1.3462 3.5005 3.9659 7.6050 9.1666 12.3316 12.6435
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.2274 -0.6633 2.0655 3.1877 8.6445 10.5705 11.6016 13.7798
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.5041 0.4047 2.8446 4.2509 9.1548 9.8514 11.3350 12.2850
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.4181 -0.5569 2.6984 3.4803 7.1247 8.2129 14.6478 14.6876
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0198 0.2538 5.1147 5.1258 7.9884 9.7740 9.7876 14.0387
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7560 -0.4150 2.1507 4.2996 8.1097 11.7708 11.8345 13.2958
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5317 4.6707 5.9438 5.9438 8.8394 9.2914 9.2914 11.0738
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4876 1.6085 3.8841 5.4360 9.0248 10.0031 10.1558 12.5862
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4881 1.6138 3.8787 5.4375 9.0228 9.9960 10.1557 12.5894
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2655 -0.5669 3.9315 4.6234 8.4963 9.8222 10.4509 13.6840
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2694 -0.5575 3.9242 4.6255 8.4949 9.8221 10.4414 13.6837
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0012 3.0449 4.8777 4.9966 8.4214 10.0401 10.8151 11.0856
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0015 3.0535 4.8786 4.9851 8.4209 10.0446 10.8089 11.0822
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
-3.9389 1.3504 3.5004 3.9619 7.6023 9.1700 12.3298 12.6412
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
-3.9381 1.3434 3.5084 3.9614 7.6014 9.1692 12.3316 12.6486
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2277 -0.6622 2.0623 3.1898 8.6500 10.5640 11.5988 13.7817
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2310 -0.6562 2.0620 3.1875 8.6449 10.5681 11.6003 13.7830
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
-2.2266 -0.6641 2.0602 3.1930 8.6495 10.5637 11.6034 13.7792
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
-3.5022 0.3972 2.8445 4.2577 9.1573 9.8572 11.3298 12.2836
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.5030 0.3993 2.8491 4.2502 9.1603 9.8510 11.3296 12.2902
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
-3.5022 0.3962 2.8485 4.2543 9.1545 9.8567 11.3315 12.2911
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
-2.4179 -0.5578 2.7034 3.4764 7.1198 8.2174 14.6536 14.6873
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
-2.4196 -0.5543 2.7009 3.4766 7.1203 8.2174 14.6468 14.6860
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0216 0.2609 5.1176 5.1176 7.9857 9.7770 9.7770 14.0353
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7600 -0.4057 2.1496 4.2950 8.1047 11.7682 11.8353 13.3033
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7574 -0.4129 2.1547 4.2943 8.1045 11.7739 11.8425 13.2954
the Fermi energy is 5.8666 ev
the conduction Fermi energy is 7.1304 ev
! total energy = -15.79956894 Ry
estimated scf accuracy < 7.8E-10 Ry
smearing contrib. (-TS) = -0.00077396 Ry
internal energy E=F+TS = -15.79879498 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 4.85581241 Ry
hartree contribution = 1.04013324 Ry
xc contribution = -4.79498600 Ry
ewald contribution = -16.89975464 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00042186 0.00042186 0.00042186
atom 2 type 1 force = -0.00042186 -0.00042186 -0.00042186
Total force = 0.001033 Total SCF correction = 0.000018
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -40.04
-0.00027220 -0.00000470 -0.00000470 -40.04 -0.69 -0.69
-0.00000470 -0.00027220 -0.00000470 -0.69 -40.04 -0.69
-0.00000470 -0.00000470 -0.00027220 -0.69 -0.69 -40.04
Energy error = 1.1E-04 Ry
Gradient error = 4.2E-04 Ry/Bohr
number of scf cycles = 4
number of bfgs steps = 3
energy old = -15.7994621241 Ry
energy new = -15.7995689445 Ry
CASE: energy _new < energy _old
new trust radius = 0.0018923038 bohr
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (alat)
Si 0.0049952286 0.0049952286 0.0049952286
Si 0.2550047714 0.2550047714 0.2550047714
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.20E-09, avg # of iterations = 2.3
total cpu time spent up to now is 0.4 secs
total energy = -15.79957028 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -15.79957038 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.18E-10, avg # of iterations = 1.1
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5316 4.6642 5.9475 5.9481 8.8429 9.2899 9.2903 11.0727
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4875 1.6086 3.8809 5.4407 9.0250 9.9963 10.1588 12.5878
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2665 -0.5644 3.9263 4.6274 8.4973 9.8243 10.4441 13.6821
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0013 3.0483 4.8811 4.9888 8.4219 10.0437 10.8108 11.0830
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.9384 1.3466 3.5024 3.9639 7.6035 9.1681 12.3312 12.6441
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.2282 -0.6615 2.0626 3.1894 8.6471 10.5668 11.6010 13.7809
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.5029 0.3996 2.8466 4.2532 9.1567 9.8540 11.3316 12.2874
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.4184 -0.5565 2.7002 3.4785 7.1225 8.2151 14.6490 14.6871
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0202 0.2555 5.1194 5.1198 7.9878 9.7796 9.7802 14.0379
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7573 -0.4123 2.1514 4.2972 8.1073 11.7710 11.8365 13.2975
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5316 4.6645 5.9476 5.9476 8.8426 9.2902 9.2902 11.0728
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4875 1.6087 3.8810 5.4404 9.0249 9.9967 10.1585 12.5874
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4875 1.6089 3.8808 5.4404 9.0249 9.9964 10.1585 12.5875
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2665 -0.5644 3.9266 4.6271 8.4972 9.8241 10.4445 13.6823
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2666 -0.5640 3.9263 4.6272 8.4971 9.8241 10.4440 13.6822
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0013 3.0481 4.8808 4.9892 8.4219 10.0435 10.8110 11.0831
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0013 3.0485 4.8809 4.9887 8.4218 10.0437 10.8108 11.0830
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
-3.9385 1.3467 3.5024 3.9637 7.6033 9.1682 12.3311 12.6440
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
-3.9384 1.3465 3.5027 3.9637 7.6033 9.1682 12.3312 12.6443
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2282 -0.6615 2.0625 3.1895 8.6474 10.5665 11.6009 13.7809
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2283 -0.6612 2.0625 3.1894 8.6471 10.5667 11.6010 13.7810
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
-2.2281 -0.6616 2.0624 3.1896 8.6473 10.5665 11.6011 13.7808
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
-3.5028 0.3993 2.8466 4.2534 9.1568 9.8542 11.3314 12.2873
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.5029 0.3994 2.8468 4.2531 9.1569 9.8539 11.3314 12.2876
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
-3.5028 0.3992 2.8467 4.2533 9.1567 9.8542 11.3315 12.2876
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
-2.4184 -0.5565 2.7004 3.4783 7.1223 8.2153 14.6492 14.6871
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
-2.4185 -0.5564 2.7003 3.4783 7.1223 8.2153 14.6489 14.6870
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0203 0.2558 5.1195 5.1195 7.9877 9.7797 9.7797 14.0377
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7575 -0.4119 2.1514 4.2970 8.1071 11.7708 11.8366 13.2978
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7574 -0.4122 2.1516 4.2970 8.1070 11.7711 11.8369 13.2975
the Fermi energy is 5.8668 ev
the conduction Fermi energy is 7.1304 ev
! total energy = -15.79957039 Ry
estimated scf accuracy < 1.0E-09 Ry
smearing contrib. (-TS) = -0.00077457 Ry
internal energy E=F+TS = -15.79879582 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 4.85581667 Ry
hartree contribution = 1.04013147 Ry
xc contribution = -4.79498539 Ry
ewald contribution = -16.89975857 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00001724 0.00001724 0.00001724
atom 2 type 1 force = -0.00001724 -0.00001724 -0.00001724
Total force = 0.000042 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -40.04
-0.00027220 -0.00000021 -0.00000021 -40.04 -0.03 -0.03
-0.00000021 -0.00027220 -0.00000021 -0.03 -40.04 -0.03
-0.00000021 -0.00000021 -0.00027220 -0.03 -0.03 -40.04
Energy error = 1.4E-06 Ry
Gradient error = 1.7E-05 Ry/Bohr
bfgs converged in 5 scf cycles and 4 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -15.7995703869 Ry
File ./pwscf.bfgs deleted, as requested
Begin final coordinates
ATOMIC_POSITIONS (alat)
Si 0.0049952286 0.0049952286 0.0049952286
Si 0.2550047714 0.2550047714 0.2550047714
End final coordinates
Writing all to output data dir ./pwscf.save/
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.38s CPU 0.40s WALL ( 5 calls)
update_pot : 0.00s CPU 0.00s WALL ( 4 calls)
forces : 0.01s CPU 0.01s WALL ( 5 calls)
stress : 0.02s CPU 0.02s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.34s CPU 0.36s WALL ( 20 calls)
sum_band : 0.04s CPU 0.04s WALL ( 20 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 23 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 20 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 1530 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 1530 calls)
cegterg : 0.33s CPU 0.34s WALL ( 600 calls)
Called by *egterg:
cdiaghg : 0.09s CPU 0.09s WALL ( 1814 calls)
h_psi : 0.18s CPU 0.19s WALL ( 2024 calls)
g_psi : 0.00s CPU 0.00s WALL ( 1394 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 2024 calls)
vloc_psi : 0.16s CPU 0.17s WALL ( 2024 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 2024 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 2774 calls)
fft : 0.01s CPU 0.01s WALL ( 95 calls)
ffts : 0.00s CPU 0.00s WALL ( 20 calls)
fftw : 0.16s CPU 0.17s WALL ( 29564 calls)
Parallel routines
PWSCF : 0.46s CPU 0.49s WALL
This run was terminated on: 16:44:58 29Jul2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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