mirror of https://github.com/phonopy/phonopy.git
479 lines
24 KiB
Plaintext
479 lines
24 KiB
Plaintext
|
|
Program PWSCF v.5.4.0 starts on 14Sep2016 at 16:22:52
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
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 16 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 16
|
|
Reading input from NaCl-002.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) = 3
|
|
file Na.pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 2P 3P renormalized
|
|
file Cl.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S 3P renormalized
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
one sub-group per band group will be used
|
|
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 644 644 165 49140 49140 6426
|
|
Max 645 645 167 49142 49142 6427
|
|
Sum 10309 10309 2661 786247 786247 102831
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 21.5062 a.u.
|
|
unit-cell volume = 9947.0070 (a.u.)^3
|
|
number of atoms/cell = 64
|
|
number of atomic types = 2
|
|
number of electrons = 512.00
|
|
number of Kohn-Sham states= 256
|
|
kinetic-energy cutoff = 70.0000 Ry
|
|
charge density cutoff = 280.0000 Ry
|
|
convergence threshold = 1.0E-09
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 21.506223 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) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( 0.000000 1.000000 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.000000 0.000000 )
|
|
b(2) = ( 0.000000 1.000000 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Na read from file:
|
|
/home/togo/espresso/pseudo/Na.pbe-spn-kjpaw_psl.0.2.UPF
|
|
MD5 check sum: cc8f2dd74ffbe928f7b69cf99ba9b327
|
|
Pseudo is Projector augmented-wave, Zval = 9.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1121 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for Cl read from file:
|
|
/home/togo/espresso/pseudo/Cl.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: c57bcf6588f50c5ec919311ada3dc462
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1157 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Na 9.00 22.98977 Na( 1.00)
|
|
Cl 7.00 35.45300 Cl( 1.00)
|
|
|
|
8 Sym. Ops. (no inversion) found ( 6 have fractional translation)
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Na tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
|
|
3 Na tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
|
|
4 Na tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
|
|
5 Na tau( 5) = ( 0.0000000 0.0000000 0.5000000 )
|
|
6 Na tau( 6) = ( 0.5000000 0.0000000 0.5000000 )
|
|
7 Na tau( 7) = ( 0.0000000 0.5000000 0.5000000 )
|
|
8 Na tau( 8) = ( 0.5000000 0.5000000 0.5000000 )
|
|
9 Na tau( 9) = ( 0.0000000 0.2500000 0.2500000 )
|
|
10 Na tau( 10) = ( 0.5000000 0.2500000 0.2500000 )
|
|
11 Na tau( 11) = ( 0.0000000 0.7500000 0.2500000 )
|
|
12 Na tau( 12) = ( 0.5000000 0.7500000 0.2500000 )
|
|
13 Na tau( 13) = ( 0.0000000 0.2500000 0.7500000 )
|
|
14 Na tau( 14) = ( 0.5000000 0.2500000 0.7500000 )
|
|
15 Na tau( 15) = ( 0.0000000 0.7500000 0.7500000 )
|
|
16 Na tau( 16) = ( 0.5000000 0.7500000 0.7500000 )
|
|
17 Na tau( 17) = ( 0.2500000 0.0000000 0.2500000 )
|
|
18 Na tau( 18) = ( 0.7500000 0.0000000 0.2500000 )
|
|
19 Na tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
|
|
20 Na tau( 20) = ( 0.7500000 0.5000000 0.2500000 )
|
|
21 Na tau( 21) = ( 0.2500000 0.0000000 0.7500000 )
|
|
22 Na tau( 22) = ( 0.7500000 0.0000000 0.7500000 )
|
|
23 Na tau( 23) = ( 0.2500000 0.5000000 0.7500000 )
|
|
24 Na tau( 24) = ( 0.7500000 0.5000000 0.7500000 )
|
|
25 Na tau( 25) = ( 0.2500000 0.2500000 0.0000000 )
|
|
26 Na tau( 26) = ( 0.7500000 0.2500000 0.0000000 )
|
|
27 Na tau( 27) = ( 0.2500000 0.7500000 0.0000000 )
|
|
28 Na tau( 28) = ( 0.7500000 0.7500000 0.0000000 )
|
|
29 Na tau( 29) = ( 0.2500000 0.2500000 0.5000000 )
|
|
30 Na tau( 30) = ( 0.7500000 0.2500000 0.5000000 )
|
|
31 Na tau( 31) = ( 0.2500000 0.7500000 0.5000000 )
|
|
32 Na tau( 32) = ( 0.7500000 0.7500000 0.5000000 )
|
|
33 Cl tau( 33) = ( 0.2509300 0.2500000 0.2500000 )
|
|
34 Cl tau( 34) = ( 0.7500000 0.2500000 0.2500000 )
|
|
35 Cl tau( 35) = ( 0.2500000 0.7500000 0.2500000 )
|
|
36 Cl tau( 36) = ( 0.7500000 0.7500000 0.2500000 )
|
|
37 Cl tau( 37) = ( 0.2500000 0.2500000 0.7500000 )
|
|
38 Cl tau( 38) = ( 0.7500000 0.2500000 0.7500000 )
|
|
39 Cl tau( 39) = ( 0.2500000 0.7500000 0.7500000 )
|
|
40 Cl tau( 40) = ( 0.7500000 0.7500000 0.7500000 )
|
|
41 Cl tau( 41) = ( 0.2500000 0.0000000 0.0000000 )
|
|
42 Cl tau( 42) = ( 0.7500000 0.0000000 0.0000000 )
|
|
43 Cl tau( 43) = ( 0.2500000 0.5000000 0.0000000 )
|
|
44 Cl tau( 44) = ( 0.7500000 0.5000000 0.0000000 )
|
|
45 Cl tau( 45) = ( 0.2500000 0.0000000 0.5000000 )
|
|
46 Cl tau( 46) = ( 0.7500000 0.0000000 0.5000000 )
|
|
47 Cl tau( 47) = ( 0.2500000 0.5000000 0.5000000 )
|
|
48 Cl tau( 48) = ( 0.7500000 0.5000000 0.5000000 )
|
|
49 Cl tau( 49) = ( 0.0000000 0.2500000 0.0000000 )
|
|
50 Cl tau( 50) = ( 0.5000000 0.2500000 0.0000000 )
|
|
51 Cl tau( 51) = ( 0.0000000 0.7500000 0.0000000 )
|
|
52 Cl tau( 52) = ( 0.5000000 0.7500000 0.0000000 )
|
|
53 Cl tau( 53) = ( 0.0000000 0.2500000 0.5000000 )
|
|
54 Cl tau( 54) = ( 0.5000000 0.2500000 0.5000000 )
|
|
55 Cl tau( 55) = ( 0.0000000 0.7500000 0.5000000 )
|
|
56 Cl tau( 56) = ( 0.5000000 0.7500000 0.5000000 )
|
|
57 Cl tau( 57) = ( 0.0000000 0.0000000 0.2500000 )
|
|
58 Cl tau( 58) = ( 0.5000000 0.0000000 0.2500000 )
|
|
59 Cl tau( 59) = ( 0.0000000 0.5000000 0.2500000 )
|
|
60 Cl tau( 60) = ( 0.5000000 0.5000000 0.2500000 )
|
|
61 Cl tau( 61) = ( 0.0000000 0.0000000 0.7500000 )
|
|
62 Cl tau( 62) = ( 0.5000000 0.0000000 0.7500000 )
|
|
63 Cl tau( 63) = ( 0.0000000 0.5000000 0.7500000 )
|
|
64 Cl tau( 64) = ( 0.5000000 0.5000000 0.7500000 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
|
|
|
|
Dense grid: 786247 G-vectors FFT dimensions: ( 120, 120, 120)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 23.96 Mb ( 6134, 256)
|
|
NL pseudopotentials 47.92 Mb ( 6134, 512)
|
|
Each V/rho on FFT grid 1.76 Mb ( 115200)
|
|
Each G-vector array 0.37 Mb ( 49142)
|
|
G-vector shells 0.02 Mb ( 2669)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 95.84 Mb ( 6134, 1024)
|
|
Each subspace H/S matrix 4.00 Mb ( 512, 512)
|
|
Each <psi_i|beta_j> matrix 2.00 Mb ( 512, 256)
|
|
Arrays for rho mixing 14.06 Mb ( 115200, 8)
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 495.97294, renormalised to 512.00000
|
|
Starting wfc are 384 randomized atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
per-process dynamical memory: 172.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
total energy = -6041.20603940 Ry
|
|
Harris-Foulkes estimate = -6045.69347920 Ry
|
|
estimated scf accuracy < 5.28645918 Ry
|
|
|
|
iteration # 2 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-03, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 22.1 secs
|
|
|
|
total energy = -6043.01422295 Ry
|
|
Harris-Foulkes estimate = -6043.58710167 Ry
|
|
estimated scf accuracy < 0.77475357 Ry
|
|
|
|
iteration # 3 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-04, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 32.4 secs
|
|
|
|
total energy = -6043.23506676 Ry
|
|
Harris-Foulkes estimate = -6043.25424309 Ry
|
|
estimated scf accuracy < 0.02206288 Ry
|
|
|
|
iteration # 4 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-06, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 44.5 secs
|
|
|
|
total energy = -6043.24512100 Ry
|
|
Harris-Foulkes estimate = -6043.24628095 Ry
|
|
estimated scf accuracy < 0.00260512 Ry
|
|
|
|
iteration # 5 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.09E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 52.4 secs
|
|
|
|
total energy = -6043.24549542 Ry
|
|
Harris-Foulkes estimate = -6043.24548448 Ry
|
|
estimated scf accuracy < 0.00001912 Ry
|
|
|
|
iteration # 6 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.73E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 68.4 secs
|
|
|
|
total energy = -6043.24556177 Ry
|
|
Harris-Foulkes estimate = -6043.24556418 Ry
|
|
estimated scf accuracy < 0.00000647 Ry
|
|
|
|
iteration # 7 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.26E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 76.7 secs
|
|
|
|
total energy = -6043.24556203 Ry
|
|
Harris-Foulkes estimate = -6043.24556248 Ry
|
|
estimated scf accuracy < 0.00000097 Ry
|
|
|
|
iteration # 8 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 86.7 secs
|
|
|
|
total energy = -6043.24556236 Ry
|
|
Harris-Foulkes estimate = -6043.24556235 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 9 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.18E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 95.1 secs
|
|
|
|
total energy = -6043.24556235 Ry
|
|
Harris-Foulkes estimate = -6043.24556236 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 10 ecut= 70.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.16E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 103.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 98322 PWs) bands (ev):
|
|
|
|
-48.1264 -48.1193 -48.1193 -48.1191 -48.1191 -48.1191 -48.1190 -48.1185
|
|
-48.1183 -48.1182 -48.1182 -48.1182 -48.1181 -48.1181 -48.1181 -48.1181
|
|
-48.1180 -48.1180 -48.1180 -48.1180 -48.1180 -48.1180 -48.1179 -48.1178
|
|
-48.1176 -48.1170 -48.1170 -48.1170 -48.1170 -48.1168 -48.1168 -48.1097
|
|
-20.0538 -20.0536 -20.0532 -20.0521 -20.0499 -20.0499 -20.0495 -20.0485
|
|
-20.0482 -20.0482 -20.0481 -20.0479 -20.0476 -20.0474 -20.0469 -20.0465
|
|
-20.0462 -20.0461 -20.0456 -20.0455 -20.0454 -20.0452 -20.0451 -20.0449
|
|
-20.0448 -20.0448 -20.0443 -20.0441 -20.0412 -20.0410 -20.0405 -20.0401
|
|
-20.0401 -20.0400 -20.0397 -20.0397 -20.0393 -20.0391 -20.0388 -20.0387
|
|
-20.0385 -20.0380 -20.0379 -20.0372 -20.0372 -20.0366 -20.0364 -20.0364
|
|
-20.0362 -20.0360 -20.0360 -20.0360 -20.0358 -20.0357 -20.0356 -20.0355
|
|
-20.0352 -20.0348 -20.0348 -20.0346 -20.0345 -20.0342 -20.0342 -20.0339
|
|
-20.0337 -20.0337 -20.0334 -20.0334 -20.0332 -20.0331 -20.0331 -20.0327
|
|
-20.0327 -20.0326 -20.0326 -20.0325 -20.0325 -20.0324 -20.0323 -20.0320
|
|
-20.0318 -20.0317 -20.0317 -20.0314 -20.0312 -20.0312 -20.0310 -20.0309
|
|
-20.0307 -20.0306 -20.0302 -20.0299 -20.0296 -20.0269 -20.0266 -20.0266
|
|
-11.7140 -11.6182 -11.6179 -11.6177 -11.5453 -11.5450 -11.5447 -11.4967
|
|
-11.4920 -11.4917 -11.4914 -11.4551 -11.4544 -11.4543 -11.4543 -11.4541
|
|
-11.4536 -11.4431 -11.4430 -11.4428 -11.4163 -11.4160 -11.4156 -11.4103
|
|
-11.4102 -11.4101 -11.4002 -11.3996 -11.3996 -11.3996 -11.3995 -11.3987
|
|
-0.8875 -0.8874 -0.8873 -0.7830 -0.6659 -0.6658 -0.6657 -0.6350
|
|
-0.6349 -0.6348 -0.6256 -0.6255 -0.6253 -0.6253 -0.6252 -0.6251
|
|
-0.5198 -0.5197 -0.5195 -0.5195 -0.5194 -0.5193 -0.4825 -0.4824
|
|
-0.4823 -0.4216 -0.4216 -0.4216 -0.1148 -0.1147 -0.1143 -0.1143
|
|
-0.1139 -0.1138 -0.0592 -0.0588 -0.0584 -0.0383 -0.0381 -0.0378
|
|
0.1487 0.1489 0.1492 0.1897 0.1902 0.1905 0.1905 0.1908
|
|
0.1913 0.2865 0.2867 0.2869 0.2869 0.2872 0.2873 0.3165
|
|
0.3165 0.3165 0.3737 0.3739 0.3741 0.4174 0.4176 0.4179
|
|
0.4492 0.4495 0.4497 0.4695 0.4696 0.4696 0.4841 0.4843
|
|
0.4845 0.4898 0.5024 0.5025 0.5030 0.5030 0.5035 0.5036
|
|
0.5436 0.5436 0.5436 0.6285 0.6285 0.6506 0.6508 0.6510
|
|
0.6602 0.6608 0.6613 0.6890 0.6892 0.6894 0.8041 0.8041
|
|
|
|
highest occupied level (ev): 0.8041
|
|
|
|
! total energy = -6043.24556235 Ry
|
|
Harris-Foulkes estimate = -6043.24556235 Ry
|
|
estimated scf accuracy < 5.5E-10 Ry
|
|
|
|
total all-electron energy = -39940.429321 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2623.52258957 Ry
|
|
hartree contribution = 1363.88581367 Ry
|
|
xc contribution = -789.46167808 Ry
|
|
ewald contribution = -2182.32861956 Ry
|
|
one-center paw contrib. = -1811.81848880 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000427 -0.00001780 -0.00001780
|
|
atom 2 type 1 force = -0.00000282 0.00001755 0.00001755
|
|
atom 3 type 1 force = -0.00000427 0.00001780 -0.00001780
|
|
atom 4 type 1 force = -0.00000282 -0.00001755 0.00001755
|
|
atom 5 type 1 force = -0.00000427 -0.00001780 0.00001780
|
|
atom 6 type 1 force = -0.00000282 0.00001755 -0.00001755
|
|
atom 7 type 1 force = -0.00000427 0.00001780 0.00001780
|
|
atom 8 type 1 force = -0.00000282 -0.00001755 -0.00001755
|
|
atom 9 type 1 force = 0.00018119 0.00000000 0.00000000
|
|
atom 10 type 1 force = 0.00019782 0.00000000 0.00000000
|
|
atom 11 type 1 force = 0.00000027 0.00000000 0.00000000
|
|
atom 12 type 1 force = 0.00000302 0.00000000 0.00000000
|
|
atom 13 type 1 force = 0.00000027 0.00000000 0.00000000
|
|
atom 14 type 1 force = 0.00000302 0.00000000 0.00000000
|
|
atom 15 type 1 force = -0.00000270 0.00000000 0.00000000
|
|
atom 16 type 1 force = -0.00000058 0.00000000 0.00000000
|
|
atom 17 type 1 force = 0.00007079 0.00000033 0.00000000
|
|
atom 18 type 1 force = -0.00004033 0.00000031 0.00000000
|
|
atom 19 type 1 force = 0.00007079 -0.00000033 0.00000000
|
|
atom 20 type 1 force = -0.00004033 -0.00000031 -0.00000000
|
|
atom 21 type 1 force = 0.00000796 0.00000015 -0.00000000
|
|
atom 22 type 1 force = -0.00000961 -0.00000030 0.00000000
|
|
atom 23 type 1 force = 0.00000796 -0.00000015 0.00000000
|
|
atom 24 type 1 force = -0.00000961 0.00000030 -0.00000000
|
|
atom 25 type 1 force = 0.00007079 0.00000000 0.00000033
|
|
atom 26 type 1 force = -0.00004033 -0.00000000 0.00000031
|
|
atom 27 type 1 force = 0.00000796 0.00000000 0.00000015
|
|
atom 28 type 1 force = -0.00000961 0.00000000 -0.00000030
|
|
atom 29 type 1 force = 0.00007079 0.00000000 -0.00000033
|
|
atom 30 type 1 force = -0.00004033 0.00000000 -0.00000031
|
|
atom 31 type 1 force = 0.00000796 0.00000000 -0.00000015
|
|
atom 32 type 1 force = -0.00000961 0.00000000 0.00000030
|
|
atom 33 type 2 force = -0.00091845 0.00000000 0.00000000
|
|
atom 34 type 2 force = 0.00005627 0.00000000 0.00000000
|
|
atom 35 type 2 force = -0.00002243 0.00000000 0.00000000
|
|
atom 36 type 2 force = 0.00002706 0.00000000 0.00000000
|
|
atom 37 type 2 force = -0.00002243 0.00000000 0.00000000
|
|
atom 38 type 2 force = 0.00002706 0.00000000 0.00000000
|
|
atom 39 type 2 force = -0.00000713 0.00000000 0.00000000
|
|
atom 40 type 2 force = 0.00000889 0.00000000 0.00000000
|
|
atom 41 type 2 force = -0.00003459 -0.00000016 -0.00000016
|
|
atom 42 type 2 force = 0.00002067 -0.00000054 -0.00000054
|
|
atom 43 type 2 force = -0.00003459 0.00000016 -0.00000016
|
|
atom 44 type 2 force = 0.00002067 0.00000054 -0.00000054
|
|
atom 45 type 2 force = -0.00003459 -0.00000016 0.00000016
|
|
atom 46 type 2 force = 0.00002067 -0.00000054 0.00000054
|
|
atom 47 type 2 force = -0.00003459 0.00000016 0.00000016
|
|
atom 48 type 2 force = 0.00002067 0.00000054 0.00000054
|
|
atom 49 type 2 force = 0.00005579 0.00000000 0.00008601
|
|
atom 50 type 2 force = 0.00005589 -0.00000000 -0.00008561
|
|
atom 51 type 2 force = -0.00000140 0.00000000 0.00000973
|
|
atom 52 type 2 force = -0.00000088 -0.00000000 -0.00000760
|
|
atom 53 type 2 force = 0.00005579 0.00000000 -0.00008601
|
|
atom 54 type 2 force = 0.00005589 0.00000000 0.00008561
|
|
atom 55 type 2 force = -0.00000140 0.00000000 -0.00000973
|
|
atom 56 type 2 force = -0.00000088 0.00000000 0.00000760
|
|
atom 57 type 2 force = 0.00005579 0.00008601 0.00000000
|
|
atom 58 type 2 force = 0.00005589 -0.00008561 0.00000000
|
|
atom 59 type 2 force = 0.00005579 -0.00008601 0.00000000
|
|
atom 60 type 2 force = 0.00005589 0.00008561 -0.00000000
|
|
atom 61 type 2 force = -0.00000140 0.00000973 0.00000000
|
|
atom 62 type 2 force = -0.00000088 -0.00000760 0.00000000
|
|
atom 63 type 2 force = -0.00000140 -0.00000973 0.00000000
|
|
atom 64 type 2 force = -0.00000088 0.00000760 0.00000000
|
|
|
|
Total force = 0.001022 Total SCF correction = 0.000021
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 0.65
|
|
0.00000441 0.00000000 0.00000000 0.65 0.00 0.00
|
|
0.00000000 0.00000440 0.00000000 0.00 0.65 0.00
|
|
0.00000000 0.00000000 0.00000440 0.00 0.00 0.65
|
|
|
|
|
|
init_run : 4.08s CPU 4.24s WALL ( 1 calls)
|
|
electrons : 98.16s CPU 98.98s WALL ( 1 calls)
|
|
forces : 1.55s CPU 1.59s WALL ( 1 calls)
|
|
stress : 11.52s CPU 11.52s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 3.14s CPU 3.19s WALL ( 1 calls)
|
|
potinit : 0.31s CPU 0.32s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 84.96s CPU 85.73s WALL ( 10 calls)
|
|
sum_band : 9.45s CPU 9.48s WALL ( 10 calls)
|
|
v_of_rho : 0.99s CPU 1.00s WALL ( 11 calls)
|
|
newd : 1.14s CPU 1.17s WALL ( 11 calls)
|
|
PAW_pot : 1.74s CPU 1.74s WALL ( 11 calls)
|
|
mix_rho : 0.20s CPU 0.20s WALL ( 10 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.39s CPU 0.42s WALL ( 21 calls)
|
|
cegterg : 83.61s CPU 84.37s WALL ( 10 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.01s CPU 0.01s WALL ( 10 calls)
|
|
addusdens : 1.49s CPU 1.50s WALL ( 10 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 41.51s CPU 41.58s WALL ( 40 calls)
|
|
s_psi : 5.94s CPU 5.94s WALL ( 40 calls)
|
|
g_psi : 0.24s CPU 0.24s WALL ( 29 calls)
|
|
cdiaghg : 16.24s CPU 16.23s WALL ( 39 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 5.77s CPU 5.76s WALL ( 40 calls)
|
|
|
|
General routines
|
|
calbec : 8.78s CPU 8.78s WALL ( 55 calls)
|
|
fft : 0.72s CPU 0.79s WALL ( 167 calls)
|
|
fftw : 30.29s CPU 30.37s WALL ( 17986 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 8.82s CPU 8.78s WALL ( 18153 calls)
|
|
|
|
PWSCF : 1m55.67s CPU 1m56.72s WALL
|
|
|
|
|
|
This run was terminated on: 16:24:49 14Sep2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|