mirror of https://gitlab.com/QEF/q-e.git
672 lines
30 KiB
Plaintext
672 lines
30 KiB
Plaintext
|
|
Program PWSCF v.6.7MaX starts on 13Jan2021 at 14:35:41
|
|
|
|
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);
|
|
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
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
Using CP units for velocities
|
|
Message from routine read_pp_mesh:
|
|
mesh size missing, using the one in header
|
|
Message from routine read_pp_mesh:
|
|
mesh size missing, using the one in header
|
|
Cannot open trajectory file. I can calculate only a single step from input file
|
|
|
|
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 1982 1982 498 132654 132654 16634
|
|
Max 1984 1984 499 132660 132660 16637
|
|
Sum 7933 7933 1993 530633 530633 66539
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 18.8660 a.u.
|
|
unit-cell volume = 6714.8991 (a.u.)^3
|
|
number of atoms/cell = 72
|
|
number of atomic types = 2
|
|
number of electrons = 384.00
|
|
number of Kohn-Sham states= 192
|
|
kinetic-energy cutoff = 70.0000 Ry
|
|
charge density cutoff = 280.0000 Ry
|
|
scf convergence threshold = 1.0E-11
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
energy convergence thresh.= 0.0E+00
|
|
force convergence thresh. = 0.0E+00
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
nstep = 50
|
|
|
|
|
|
celldm(1)= 18.866000 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 Si read from file:
|
|
../pseudo/Si_ONCV_PBE-1.1.upf
|
|
MD5 check sum: 893f9c914d8b8e384479fa6fd8b59ac5
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 602 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
PseudoPot. # 2 for O read from file:
|
|
../pseudo/O_ONCV_PBE-1.0.upf
|
|
MD5 check sum: 80a85145cbbb6f60b39549a50e3ff56c
|
|
Pseudo is Norm-conserving, Zval = 6.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 602 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
O 6.00 15.99940 O ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( -0.3406080 0.4070929 0.3351315 )
|
|
2 Si tau( 2) = ( 0.2163670 -0.1382458 0.2842823 )
|
|
3 Si tau( 3) = ( -0.2389195 0.1368348 0.1825245 )
|
|
4 Si tau( 4) = ( 0.2866478 -0.1539912 -0.4135629 )
|
|
5 Si tau( 5) = ( -0.3558226 -0.1486352 0.2045378 )
|
|
6 Si tau( 6) = ( 0.1450146 -0.4369919 -0.3493940 )
|
|
7 Si tau( 7) = ( -0.4219668 -0.0605339 -0.4951849 )
|
|
8 Si tau( 8) = ( 0.2300566 -0.4322623 0.1766683 )
|
|
9 Si tau( 9) = ( -0.1609185 -0.2497325 -0.0989171 )
|
|
10 Si tau( 10) = ( 0.0506799 -0.0581473 0.0415508 )
|
|
11 Si tau( 11) = ( 0.4822145 0.2338963 0.4896714 )
|
|
12 Si tau( 12) = ( 0.3081877 -0.0841119 -0.1222318 )
|
|
13 Si tau( 13) = ( 0.2515748 0.2800291 -0.3068206 )
|
|
14 Si tau( 14) = ( -0.0628187 0.2038394 -0.0528471 )
|
|
15 Si tau( 15) = ( -0.4598192 -0.2701654 -0.0376620 )
|
|
16 Si tau( 16) = ( -0.1430260 -0.1544459 -0.3881311 )
|
|
17 Si tau( 17) = ( -0.4989978 0.4580266 0.0632862 )
|
|
18 Si tau( 18) = ( -0.0176923 0.1873315 0.3667811 )
|
|
19 Si tau( 19) = ( 0.3604017 0.2015720 -0.0242489 )
|
|
20 Si tau( 20) = ( 0.0435294 0.4869179 0.3759497 )
|
|
21 Si tau( 21) = ( -0.1615675 -0.3327321 0.3396795 )
|
|
22 Si tau( 22) = ( 0.0224505 -0.4791897 -0.0577630 )
|
|
23 Si tau( 23) = ( -0.0177413 0.1163044 -0.3470144 )
|
|
24 Si tau( 24) = ( 0.2783196 0.1490224 0.2666505 )
|
|
25 O tau( 25) = ( -0.0175446 0.3605590 -0.0511143 )
|
|
26 O tau( 26) = ( -0.1918288 0.1937414 0.0399902 )
|
|
27 O tau( 27) = ( -0.3974751 -0.1283097 0.3598635 )
|
|
28 O tau( 28) = ( -0.0753162 0.1718607 -0.4850580 )
|
|
29 O tau( 29) = ( 0.3861291 0.2200801 0.3656747 )
|
|
30 O tau( 30) = ( -0.2914626 -0.0918883 -0.4067794 )
|
|
31 O tau( 31) = ( 0.4145072 -0.2100103 -0.1135229 )
|
|
32 O tau( 32) = ( 0.4782397 0.3036472 0.0103512 )
|
|
33 O tau( 33) = ( -0.4397757 0.0943419 0.4829348 )
|
|
34 O tau( 34) = ( 0.1362612 0.1658598 0.3437770 )
|
|
35 O tau( 35) = ( 0.2139184 -0.1221715 0.4435993 )
|
|
36 O tau( 36) = ( 0.2871975 0.1949616 0.1187808 )
|
|
37 O tau( 37) = ( -0.3214941 0.0013387 0.1603749 )
|
|
38 O tau( 38) = ( 0.0882159 -0.4367338 -0.1995707 )
|
|
39 O tau( 39) = ( -0.3019108 0.2615600 0.2720914 )
|
|
40 O tau( 40) = ( -0.1069392 0.1034311 0.2665035 )
|
|
41 O tau( 41) = ( 0.0366324 0.0985084 0.0119444 )
|
|
42 O tau( 42) = ( -0.4189515 0.4644778 0.2038787 )
|
|
43 O tau( 43) = ( -0.0687234 -0.1320239 -0.0320061 )
|
|
44 O tau( 44) = ( 0.3147491 -0.0124273 0.2581039 )
|
|
45 O tau( 45) = ( -0.0316884 -0.0440798 -0.3676317 )
|
|
46 O tau( 46) = ( 0.1205304 0.1906629 -0.3378254 )
|
|
47 O tau( 47) = ( 0.3610930 -0.4851867 0.1092938 )
|
|
48 O tau( 48) = ( -0.3137329 -0.2189967 -0.0834034 )
|
|
49 O tau( 49) = ( -0.4511748 -0.4328320 -0.0446668 )
|
|
50 O tau( 50) = ( 0.1917195 0.4812769 0.3143286 )
|
|
51 O tau( 51) = ( -0.0938110 0.1474779 -0.2011910 )
|
|
52 O tau( 52) = ( -0.2459341 -0.4675880 0.3702983 )
|
|
53 O tau( 53) = ( 0.2659667 -0.0668750 -0.2824053 )
|
|
54 O tau( 54) = ( 0.0841488 -0.0997078 0.1993973 )
|
|
55 O tau( 55) = ( 0.3765054 0.0552584 -0.0761565 )
|
|
56 O tau( 56) = ( -0.4224381 0.3634095 0.4665944 )
|
|
57 O tau( 57) = ( 0.2639146 0.2659320 -0.1426886 )
|
|
58 O tau( 58) = ( 0.0400573 -0.4785703 -0.4717010 )
|
|
59 O tau( 59) = ( -0.0131333 -0.3833083 0.2982481 )
|
|
60 O tau( 60) = ( 0.2553957 -0.2822859 0.2327255 )
|
|
61 O tau( 61) = ( 0.2265758 -0.3013922 -0.3833324 )
|
|
62 O tau( 62) = ( 0.2303989 0.4322366 -0.3532481 )
|
|
63 O tau( 63) = ( 0.4449500 -0.1298839 -0.4423888 )
|
|
64 O tau( 64) = ( -0.1410284 -0.2360907 0.4664095 )
|
|
65 O tau( 65) = ( 0.1863162 -0.1093295 -0.0287512 )
|
|
66 O tau( 66) = ( -0.1079984 -0.3862218 -0.0396467 )
|
|
67 O tau( 67) = ( 0.1182733 -0.4450756 0.0669928 )
|
|
68 O tau( 68) = ( -0.1326032 -0.2511481 -0.2605095 )
|
|
69 O tau( 69) = ( -0.2387588 -0.2520999 0.2260951 )
|
|
70 O tau( 70) = ( -0.4649596 -0.2221578 0.1153932 )
|
|
71 O tau( 71) = ( 0.3912768 0.2365197 -0.3786656 )
|
|
72 O tau( 72) = ( -0.0351205 0.3524440 0.3383777 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 265317 G-vectors FFT dimensions: ( 108, 108, 108)
|
|
|
|
Estimated max dynamical RAM per process > 250.77 MB
|
|
|
|
Estimated total dynamical RAM > 1003.08 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 382.84484, renormalised to 384.00000
|
|
|
|
negative rho (up, down): 5.284E-07 0.000E+00
|
|
Starting wfcs are random
|
|
charge density from previous step
|
|
|
|
negative rho (up, down): 5.284E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-03, avg # of iterations = 16.0
|
|
|
|
total cpu time spent up to now is 19.3 secs
|
|
|
|
total energy = -1723.27751249 Ry
|
|
estimated scf accuracy < 16.70129649 Ry
|
|
|
|
iteration # 2 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.35E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 24.0 secs
|
|
|
|
total energy = -1728.41750197 Ry
|
|
estimated scf accuracy < 7.30830847 Ry
|
|
|
|
iteration # 3 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.90E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 28.6 secs
|
|
|
|
total energy = -1729.48872483 Ry
|
|
estimated scf accuracy < 0.10644967 Ry
|
|
|
|
iteration # 4 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.77E-05, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 34.1 secs
|
|
|
|
total energy = -1729.55655030 Ry
|
|
estimated scf accuracy < 0.09397372 Ry
|
|
|
|
iteration # 5 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 37.3 secs
|
|
|
|
total energy = -1729.55363609 Ry
|
|
estimated scf accuracy < 0.02630074 Ry
|
|
|
|
iteration # 6 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.85E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 41.7 secs
|
|
|
|
total energy = -1729.55518558 Ry
|
|
estimated scf accuracy < 0.00430432 Ry
|
|
|
|
iteration # 7 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.12E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 46.2 secs
|
|
|
|
total energy = -1729.55580425 Ry
|
|
estimated scf accuracy < 0.00042863 Ry
|
|
|
|
iteration # 8 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.12E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 50.8 secs
|
|
|
|
total energy = -1729.55590593 Ry
|
|
estimated scf accuracy < 0.00002883 Ry
|
|
|
|
iteration # 9 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.51E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 55.2 secs
|
|
|
|
total energy = -1729.55591216 Ry
|
|
estimated scf accuracy < 0.00000928 Ry
|
|
|
|
iteration # 10 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.42E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 59.4 secs
|
|
|
|
total energy = -1729.55591186 Ry
|
|
estimated scf accuracy < 0.00000263 Ry
|
|
|
|
iteration # 11 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.85E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 64.1 secs
|
|
|
|
total energy = -1729.55591249 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 12 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 68.8 secs
|
|
|
|
total energy = -1729.55591249 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 13 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 72.7 secs
|
|
|
|
total energy = -1729.55591250 Ry
|
|
estimated scf accuracy < 8.0E-09 Ry
|
|
|
|
iteration # 14 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.09E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 77.3 secs
|
|
|
|
total energy = -1729.55591250 Ry
|
|
estimated scf accuracy < 3.6E-10 Ry
|
|
|
|
iteration # 15 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 82.3 secs
|
|
|
|
total energy = -1729.55591250 Ry
|
|
estimated scf accuracy < 3.9E-11 Ry
|
|
|
|
iteration # 16 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 85.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 33270 PWs) bands (ev):
|
|
|
|
-17.9228 -17.6216 -17.5267 -17.4173 -17.4003 -17.3041 -17.2293 -17.1139
|
|
-17.0953 -17.0176 -16.9722 -16.9177 -16.8253 -16.7332 -16.6232 -16.5542
|
|
-16.5058 -16.4440 -16.2295 -16.1981 -16.1427 -16.0594 -16.0489 -15.9959
|
|
-15.9085 -15.8929 -15.8380 -15.8045 -15.7800 -15.7598 -15.7286 -15.7024
|
|
-15.6223 -15.6012 -15.5689 -15.5361 -15.5108 -15.4677 -15.3911 -15.3558
|
|
-15.3381 -15.3208 -15.2652 -15.1145 -15.0257 -14.9529 -14.8826 -14.7845
|
|
-7.5297 -7.3251 -7.2575 -6.9990 -6.8080 -6.6913 -6.5935 -6.3072
|
|
-6.2594 -6.1280 -5.7472 -5.6673 -5.6128 -5.3636 -5.3100 -5.0601
|
|
-4.9706 -4.9289 -4.7959 -4.6429 -4.5902 -4.5605 -4.3174 -4.0978
|
|
-4.0418 -4.0006 -3.9079 -3.8819 -3.8636 -3.8419 -3.7441 -3.7178
|
|
-3.6821 -3.6434 -3.5513 -3.5414 -3.4874 -3.4387 -3.4113 -3.3600
|
|
-3.3178 -3.2495 -3.2384 -3.1105 -3.0669 -2.9963 -2.8814 -2.8617
|
|
-1.8839 -1.8015 -1.7220 -1.7056 -1.6729 -1.6292 -1.5624 -1.5110
|
|
-1.4937 -1.4619 -1.3717 -1.3168 -1.2745 -1.2359 -1.2242 -1.1972
|
|
-1.1305 -1.0412 -1.0332 -1.0225 -0.9924 -0.9336 -0.8969 -0.8704
|
|
-0.8123 -0.8012 -0.7736 -0.7139 -0.6783 -0.6562 -0.6064 -0.5482
|
|
-0.5002 -0.4501 -0.3861 -0.3461 -0.3307 -0.3211 -0.2612 -0.2286
|
|
-0.2102 -0.1881 -0.1224 -0.1048 -0.0578 -0.0441 -0.0075 0.0092
|
|
0.0456 0.0801 0.1108 0.1472 0.1677 0.2330 0.2500 0.3337
|
|
0.3619 0.4186 0.4354 0.4476 0.4995 0.5548 0.5733 0.5849
|
|
0.6216 0.6620 0.7134 0.7253 0.7830 0.7999 0.8813 0.9178
|
|
0.9497 1.0217 1.0793 1.1186 1.1582 1.1831 1.1999 1.2259
|
|
1.3064 1.3456 1.3762 1.4234 1.4643 1.4988 1.5327 1.5891
|
|
1.6478 1.6715 1.7356 1.8232 1.8713 1.9500 2.0326 2.1870
|
|
|
|
highest occupied level (ev): 2.1870
|
|
|
|
! total energy = -1729.55591250 Ry
|
|
estimated scf accuracy < 7.8E-12 Ry
|
|
|
|
convergence has been achieved in 16 iterations
|
|
charge density from previous step
|
|
|
|
total cpu time spent up to now is 86.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-07, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.14E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 93.9 secs
|
|
|
|
total energy = -1729.55583401 Ry
|
|
estimated scf accuracy < 0.00003058 Ry
|
|
|
|
iteration # 2 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.96E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 98.3 secs
|
|
|
|
total energy = -1729.55584113 Ry
|
|
estimated scf accuracy < 0.00000243 Ry
|
|
|
|
iteration # 3 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.32E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 102.9 secs
|
|
|
|
total energy = -1729.55584171 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 4 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.65E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 107.4 secs
|
|
|
|
total energy = -1729.55584175 Ry
|
|
estimated scf accuracy < 9.8E-09 Ry
|
|
|
|
iteration # 5 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.55E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 111.8 secs
|
|
|
|
total energy = -1729.55584175 Ry
|
|
estimated scf accuracy < 6.2E-10 Ry
|
|
|
|
iteration # 6 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-13, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 116.9 secs
|
|
|
|
total energy = -1729.55584175 Ry
|
|
estimated scf accuracy < 8.4E-11 Ry
|
|
|
|
iteration # 7 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 120.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 33270 PWs) bands (ev):
|
|
|
|
-17.9227 -17.6215 -17.5267 -17.4173 -17.4003 -17.3041 -17.2292 -17.1139
|
|
-17.0952 -17.0177 -16.9723 -16.9177 -16.8251 -16.7333 -16.6231 -16.5542
|
|
-16.5059 -16.4439 -16.2294 -16.1980 -16.1425 -16.0594 -16.0489 -15.9959
|
|
-15.9084 -15.8926 -15.8381 -15.8046 -15.7800 -15.7599 -15.7286 -15.7026
|
|
-15.6225 -15.6014 -15.5689 -15.5363 -15.5109 -15.4678 -15.3912 -15.3557
|
|
-15.3384 -15.3208 -15.2652 -15.1146 -15.0257 -14.9532 -14.8820 -14.7842
|
|
-7.5296 -7.3250 -7.2576 -6.9989 -6.8081 -6.6913 -6.5937 -6.3071
|
|
-6.2593 -6.1280 -5.7472 -5.6673 -5.6128 -5.3636 -5.3100 -5.0602
|
|
-4.9706 -4.9289 -4.7959 -4.6430 -4.5901 -4.5605 -4.3174 -4.0976
|
|
-4.0418 -4.0005 -3.9080 -3.8819 -3.8638 -3.8419 -3.7443 -3.7178
|
|
-3.6820 -3.6434 -3.5513 -3.5414 -3.4875 -3.4389 -3.4112 -3.3601
|
|
-3.3179 -3.2493 -3.2386 -3.1109 -3.0668 -2.9965 -2.8809 -2.8617
|
|
-1.8839 -1.8015 -1.7221 -1.7057 -1.6729 -1.6292 -1.5623 -1.5110
|
|
-1.4937 -1.4618 -1.3717 -1.3168 -1.2745 -1.2359 -1.2240 -1.1971
|
|
-1.1304 -1.0412 -1.0331 -1.0225 -0.9923 -0.9336 -0.8968 -0.8703
|
|
-0.8123 -0.8011 -0.7735 -0.7138 -0.6784 -0.6563 -0.6063 -0.5481
|
|
-0.5003 -0.4500 -0.3862 -0.3460 -0.3307 -0.3211 -0.2613 -0.2287
|
|
-0.2103 -0.1881 -0.1223 -0.1048 -0.0578 -0.0440 -0.0076 0.0092
|
|
0.0455 0.0801 0.1108 0.1472 0.1677 0.2329 0.2501 0.3336
|
|
0.3619 0.4187 0.4354 0.4476 0.4994 0.5547 0.5734 0.5849
|
|
0.6217 0.6619 0.7134 0.7252 0.7830 0.8000 0.8813 0.9177
|
|
0.9498 1.0216 1.0792 1.1185 1.1582 1.1831 1.1999 1.2260
|
|
1.3063 1.3456 1.3762 1.4235 1.4642 1.4989 1.5328 1.5892
|
|
1.6476 1.6718 1.7356 1.8231 1.8713 1.9499 2.0325 2.1875
|
|
|
|
highest occupied level (ev): 2.1875
|
|
|
|
! total energy = -1729.55584175 Ry
|
|
estimated scf accuracy < 7.2E-12 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
ROUTINE_ZERO BEGINNING
|
|
check_charge 192.000000000000
|
|
zero_current : 4.01s CPU 4.36s WALL ( 1 calls)
|
|
ZERO CURRENT CALCULATED
|
|
routine_zero : 4.01s CPU 4.36s WALL ( 1 calls)
|
|
calcolo_i : 0.67s CPU 0.72s WALL ( 1 calls)
|
|
IONIC CURRENT CALCULATED
|
|
charge density from previous step
|
|
|
|
total cpu time spent up to now is 125.9 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-07, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.14E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 133.8 secs
|
|
|
|
total energy = -1729.55576247 Ry
|
|
estimated scf accuracy < 0.00003058 Ry
|
|
|
|
iteration # 2 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.96E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 137.9 secs
|
|
|
|
total energy = -1729.55576959 Ry
|
|
estimated scf accuracy < 0.00000243 Ry
|
|
|
|
iteration # 3 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.32E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 142.2 secs
|
|
|
|
total energy = -1729.55577017 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 4 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.64E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 147.1 secs
|
|
|
|
total energy = -1729.55577021 Ry
|
|
estimated scf accuracy < 9.8E-09 Ry
|
|
|
|
iteration # 5 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.55E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 151.7 secs
|
|
|
|
total energy = -1729.55577021 Ry
|
|
estimated scf accuracy < 6.2E-10 Ry
|
|
|
|
iteration # 6 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-13, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 156.4 secs
|
|
|
|
total energy = -1729.55577021 Ry
|
|
estimated scf accuracy < 8.4E-11 Ry
|
|
|
|
iteration # 7 ecut= 70.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 159.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 33270 PWs) bands (ev):
|
|
|
|
-17.9226 -17.6215 -17.5267 -17.4173 -17.4002 -17.3041 -17.2292 -17.1140
|
|
-17.0951 -17.0177 -16.9724 -16.9177 -16.8250 -16.7334 -16.6229 -16.5542
|
|
-16.5059 -16.4439 -16.2292 -16.1979 -16.1424 -16.0594 -16.0489 -15.9958
|
|
-15.9083 -15.8924 -15.8382 -15.8047 -15.7801 -15.7601 -15.7286 -15.7028
|
|
-15.6226 -15.6015 -15.5688 -15.5366 -15.5111 -15.4678 -15.3913 -15.3557
|
|
-15.3386 -15.3207 -15.2653 -15.1147 -15.0256 -14.9536 -14.8815 -14.7839
|
|
-7.5295 -7.3250 -7.2578 -6.9988 -6.8082 -6.6913 -6.5939 -6.3071
|
|
-6.2592 -6.1280 -5.7472 -5.6672 -5.6128 -5.3637 -5.3101 -5.0602
|
|
-4.9707 -4.9289 -4.7960 -4.6431 -4.5899 -4.5604 -4.3174 -4.0973
|
|
-4.0417 -4.0005 -3.9080 -3.8819 -3.8639 -3.8418 -3.7444 -3.7178
|
|
-3.6819 -3.6435 -3.5512 -3.5414 -3.4877 -3.4391 -3.4112 -3.3603
|
|
-3.3180 -3.2490 -3.2387 -3.1112 -3.0668 -2.9967 -2.8804 -2.8616
|
|
-1.8839 -1.8015 -1.7221 -1.7058 -1.6728 -1.6291 -1.5622 -1.5109
|
|
-1.4936 -1.4618 -1.3717 -1.3169 -1.2745 -1.2358 -1.2239 -1.1971
|
|
-1.1304 -1.0411 -1.0331 -1.0225 -0.9922 -0.9336 -0.8968 -0.8702
|
|
-0.8124 -0.8011 -0.7734 -0.7138 -0.6786 -0.6564 -0.6061 -0.5480
|
|
-0.5004 -0.4500 -0.3863 -0.3459 -0.3307 -0.3212 -0.2614 -0.2287
|
|
-0.2104 -0.1881 -0.1221 -0.1048 -0.0578 -0.0440 -0.0076 0.0091
|
|
0.0455 0.0802 0.1108 0.1471 0.1678 0.2328 0.2502 0.3336
|
|
0.3619 0.4188 0.4354 0.4475 0.4993 0.5547 0.5734 0.5850
|
|
0.6218 0.6618 0.7134 0.7252 0.7829 0.8001 0.8813 0.9177
|
|
0.9499 1.0215 1.0792 1.1185 1.1581 1.1831 1.1998 1.2260
|
|
1.3063 1.3456 1.3762 1.4236 1.4642 1.4990 1.5330 1.5892
|
|
1.6475 1.6721 1.7355 1.8230 1.8713 1.9499 2.0325 2.1879
|
|
|
|
highest occupied level (ev): 2.1879
|
|
|
|
! total energy = -1729.55577021 Ry
|
|
estimated scf accuracy < 7.1E-12 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
charge density from previous step
|
|
BEGIN: HARTREE & KOHN
|
|
check_charge 192.000000000000
|
|
check_charge 192.000000000000
|
|
check_charge 192.000000000000
|
|
hartree_curr : 1.76s CPU 1.82s WALL ( 1 calls)
|
|
HARTREE CURRENT CALCULATED
|
|
xc_current : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
X-C CURRENT CALCULATED
|
|
charge density from previous step
|
|
project : 48.76s CPU 50.90s WALL ( 1 calls)
|
|
kohn-first : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
kohn-second : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
KOHN POLARIZATION 1 COMPLETED
|
|
project : 95.91s CPU 100.18s WALL ( 2 calls)
|
|
kohn-first : 0.06s CPU 0.06s WALL ( 2 calls)
|
|
kohn-second : 0.06s CPU 0.06s WALL ( 2 calls)
|
|
KOHN POLARIZATION 2 COMPLETED
|
|
project : 141.22s CPU 147.64s WALL ( 3 calls)
|
|
kohn-first : 0.09s CPU 0.09s WALL ( 3 calls)
|
|
kohn-second : 0.09s CPU 0.09s WALL ( 3 calls)
|
|
KOHN POLARIZATION 3 COMPLETED
|
|
kohn_current : 144.73s CPU 151.24s WALL ( 1 calls)
|
|
KOHN CURRENT CALCULATED
|
|
total energy current: -0.593923018024E-01 -0.802309809609E-02 0.852097756074E-02
|
|
center of mass velocity of type 1: -0.588817178403E-04 -0.119663369520E-04 0.131938007469E-04
|
|
center of mass velocity of type 2: 0.516807657342E-04 0.105029112524E-04 -0.115802620949E-04
|
|
Finished reading trajectory at step 0
|
|
|
|
init_run : 1.32s CPU 1.44s WALL ( 1 calls)
|
|
electrons : 146.86s CPU 152.31s WALL ( 3 calls)
|
|
update_pot : 1.13s CPU 1.18s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.97s CPU 1.03s WALL ( 1 calls)
|
|
potinit : 0.20s CPU 0.22s WALL ( 1 calls)
|
|
hinit0 : 0.08s CPU 0.10s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 124.22s CPU 128.84s WALL ( 32 calls)
|
|
sum_band : 18.01s CPU 18.66s WALL ( 34 calls)
|
|
v_of_rho : 5.96s CPU 6.19s WALL ( 36 calls)
|
|
mix_rho : 0.67s CPU 0.70s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 1.18s CPU 1.21s WALL ( 70 calls)
|
|
regterg : 118.44s CPU 123.04s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 4.92s CPU 4.94s WALL ( 111 calls)
|
|
h_psi : 209.18s CPU 217.72s WALL ( 252 calls)
|
|
g_psi : 0.38s CPU 0.38s WALL ( 83 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 16.91s CPU 17.03s WALL ( 252 calls)
|
|
vloc_psi : 173.23s CPU 181.60s WALL ( 252 calls)
|
|
add_vuspsi : 17.95s CPU 18.00s WALL ( 252 calls)
|
|
|
|
General routines
|
|
calbec : 28.00s CPU 28.18s WALL ( 410 calls)
|
|
fft : 2.54s CPU 2.77s WALL ( 289 calls)
|
|
ffts : 0.33s CPU 0.35s WALL ( 41 calls)
|
|
fftw : 163.01s CPU 171.73s WALL ( 46492 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 32.24s CPU 32.39s WALL ( 46822 calls)
|
|
fft_scatt_yz : 30.28s CPU 37.05s WALL ( 46822 calls)
|
|
|
|
PWSCF : 5m 1.06s CPU 5m13.75s WALL
|
|
|
|
|
|
This run was terminated on: 14:40:55 13Jan2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|