Program PWSCF v.5.0 starts on 22May2012 at 12:28:34
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.php
Parallel version (MPI), running on 1 processors
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
Waiting for input...
Reading input from standard input
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1689 1689 517 55793 55793 9395
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 1168.1339 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 64.00
number of Kohn-Sham states= 32
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 1.889726 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) = ( 2.059495 7.231300 0.000000 )
a(2) = ( -2.059495 7.231300 0.000000 )
a(3) = ( 0.000000 0.000000 5.811510 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.242778 0.069144 0.000000 )
b(2) = ( -0.242778 0.069144 0.000000 )
b(3) = ( 0.000000 0.000000 0.172072 )
PseudoPot. # 1 for Ba read from file:
/home/Xiaole/Desktop/Pwscf/espresso-5.0/pseudo/Ba.pz-n-nc.UPF
MD5 check sum: 0f03eb6889fec9f655a22505e1463c59
Pseudo is Norm-conserving + core correction, Zval = 2.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1251 points, 1 beta functions with:
l(1) = 1
PseudoPot. # 2 for Mg read from file:
/home/Xiaole/Desktop/Pwscf/espresso-5.0/pseudo/Mg.pz-n-nc.UPF
MD5 check sum: 163d6ef2207de0fd4d03343463d2e2db
Pseudo is Norm-conserving + core correction, Zval = 2.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1129 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 3 for F read from file:
/home/Xiaole/Desktop/Pwscf/espresso-5.0/pseudo/F.pz-n-nc.UPF
MD5 check sum: 54fb74d952e105b2c7cdd3db7cc48c5b
Pseudo is Norm-conserving, Zval = 7.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1105 points, 1 beta functions with:
l(1) = 1
atomic species valence mass pseudopotential
Ba 2.00 137.33000 Ba( 1.00)
Mg 2.00 24.31000 Mg( 1.00)
F 7.00 19.00000 F( 1.00)
4 Sym. Ops. (no inversion) found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Ba tau( 1) = ( 0.0000000 -2.1481301 -2.6947974 )
2 Mg tau( 2) = ( -2.0594952 -1.2510150 0.0000000 )
3 F tau( 3) = ( -2.0594952 -2.7999596 -1.1448676 )
4 F tau( 4) = ( -2.0594952 -2.3950067 1.5144796 )
5 F tau( 5) = ( -2.0594952 -0.3948290 -1.7911075 )
6 F tau( 6) = ( 0.0000000 -1.1295291 -0.0586963 )
7 Ba tau( 7) = ( 0.0000000 2.1481301 0.2109578 )
8 Mg tau( 8) = ( 0.0000000 -5.9802856 -2.9057552 )
9 F tau( 9) = ( 0.0000000 -4.4313410 1.7608877 )
10 F tau( 10) = ( 0.0000000 -4.8362938 -1.3912756 )
11 F tau( 11) = ( 0.0000000 -6.8364715 1.1146477 )
12 F tau( 12) = ( 0.0000000 1.1295291 2.8470590 )
number of k points= 52
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.0286787), wk = 0.0185185
k( 3) = ( 0.0000000 0.0000000 0.0573574), wk = 0.0185185
k( 4) = ( 0.0000000 0.0000000 -0.0860362), wk = 0.0092593
k( 5) = ( -0.0404630 0.0115240 0.0000000), wk = 0.0370370
k( 6) = ( -0.0404630 0.0115240 0.0286787), wk = 0.0740741
k( 7) = ( -0.0404630 0.0115240 0.0573574), wk = 0.0740741
k( 8) = ( -0.0404630 0.0115240 -0.0860362), wk = 0.0370370
k( 9) = ( -0.0809260 0.0230480 0.0000000), wk = 0.0370370
k( 10) = ( -0.0809260 0.0230480 0.0286787), wk = 0.0740741
k( 11) = ( -0.0809260 0.0230480 0.0573574), wk = 0.0740741
k( 12) = ( -0.0809260 0.0230480 -0.0860362), wk = 0.0370370
k( 13) = ( 0.1213890 -0.0345719 0.0000000), wk = 0.0185185
k( 14) = ( 0.1213890 -0.0345719 0.0286787), wk = 0.0370370
k( 15) = ( 0.1213890 -0.0345719 0.0573574), wk = 0.0370370
k( 16) = ( 0.1213890 -0.0345719 -0.0860362), wk = 0.0185185
k( 17) = ( 0.0000000 0.0230480 0.0000000), wk = 0.0185185
k( 18) = ( 0.0000000 0.0230480 0.0286787), wk = 0.0370370
k( 19) = ( 0.0000000 0.0230480 0.0573574), wk = 0.0370370
k( 20) = ( 0.0000000 0.0230480 -0.0860362), wk = 0.0185185
k( 21) = ( -0.0404630 0.0345719 0.0000000), wk = 0.0370370
k( 22) = ( -0.0404630 0.0345719 0.0286787), wk = 0.0740741
k( 23) = ( -0.0404630 0.0345719 0.0573574), wk = 0.0740741
k( 24) = ( -0.0404630 0.0345719 -0.0860362), wk = 0.0370370
k( 25) = ( 0.1618520 -0.0230480 0.0000000), wk = 0.0370370
k( 26) = ( 0.1618520 -0.0230480 0.0286787), wk = 0.0740741
k( 27) = ( 0.1618520 -0.0230480 0.0573574), wk = 0.0740741
k( 28) = ( 0.1618520 -0.0230480 -0.0860362), wk = 0.0370370
k( 29) = ( 0.1213890 -0.0115240 0.0000000), wk = 0.0370370
k( 30) = ( 0.1213890 -0.0115240 0.0286787), wk = 0.0740741
k( 31) = ( 0.1213890 -0.0115240 0.0573574), wk = 0.0740741
k( 32) = ( 0.1213890 -0.0115240 -0.0860362), wk = 0.0370370
k( 33) = ( 0.0809260 0.0000000 0.0000000), wk = 0.0185185
k( 34) = ( 0.0809260 0.0000000 0.0286787), wk = 0.0370370
k( 35) = ( 0.0809260 0.0000000 0.0573574), wk = 0.0370370
k( 36) = ( 0.0809260 0.0000000 -0.0860362), wk = 0.0185185
k( 37) = ( 0.0000000 0.0460959 0.0000000), wk = 0.0185185
k( 38) = ( 0.0000000 0.0460959 0.0286787), wk = 0.0370370
k( 39) = ( 0.0000000 0.0460959 0.0573574), wk = 0.0370370
k( 40) = ( 0.0000000 0.0460959 -0.0860362), wk = 0.0185185
k( 41) = ( 0.2023150 -0.0115240 0.0000000), wk = 0.0370370
k( 42) = ( 0.2023150 -0.0115240 0.0286787), wk = 0.0740741
k( 43) = ( 0.2023150 -0.0115240 0.0573574), wk = 0.0740741
k( 44) = ( 0.2023150 -0.0115240 -0.0860362), wk = 0.0370370
k( 45) = ( 0.1618520 0.0000000 0.0000000), wk = 0.0185185
k( 46) = ( 0.1618520 0.0000000 0.0286787), wk = 0.0370370
k( 47) = ( 0.1618520 0.0000000 0.0573574), wk = 0.0370370
k( 48) = ( 0.1618520 0.0000000 -0.0860362), wk = 0.0185185
k( 49) = ( 0.0000000 -0.0691439 0.0000000), wk = 0.0092593
k( 50) = ( 0.0000000 -0.0691439 0.0286787), wk = 0.0185185
k( 51) = ( 0.0000000 -0.0691439 0.0573574), wk = 0.0185185
k( 52) = ( 0.0000000 -0.0691439 -0.0860362), wk = 0.0092593
Dense grid: 55793 G-vectors FFT dimensions: ( 64, 64, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 3.42 Mb ( 7004, 32)
NL pseudopotentials 4.06 Mb ( 7004, 38)
Each V/rho on FFT grid 3.12 Mb ( 204800)
Each G-vector array 0.43 Mb ( 55793)
G-vector shells 0.06 Mb ( 7586)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 13.68 Mb ( 7004, 128)
Each subspace H/S matrix 0.25 Mb ( 128, 128)
Each
matrix 0.02 Mb ( 38, 32)
Arrays for rho mixing 25.00 Mb ( 204800, 8)
Initial potential from superposition of free atoms
starting charge 63.96943, renormalised to 64.00000
Starting wfc are 48 randomized atomic wfcs
total cpu time spent up to now is 25.5 secs
per-process dynamical memory: 44.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 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 79.5 secs
total energy = -393.94513839 Ry
Harris-Foulkes estimate = -394.46673437 Ry
estimated scf accuracy < 0.79873667 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-03, avg # of iterations = 2.0
total cpu time spent up to now is 140.8 secs
total energy = -394.07814873 Ry
Harris-Foulkes estimate = -394.30450242 Ry
estimated scf accuracy < 0.41838968 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.54E-04, avg # of iterations = 2.0
total cpu time spent up to now is 201.8 secs
total energy = -394.17392996 Ry
Harris-Foulkes estimate = -394.18054387 Ry
estimated scf accuracy < 0.01433538 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-05, avg # of iterations = 2.0
total cpu time spent up to now is 256.7 secs
total energy = -394.17599680 Ry
Harris-Foulkes estimate = -394.17622291 Ry
estimated scf accuracy < 0.00046669 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.29E-07, avg # of iterations = 2.0
total cpu time spent up to now is 314.5 secs
total energy = -394.17610831 Ry
Harris-Foulkes estimate = -394.17610648 Ry
estimated scf accuracy < 0.00000775 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 374.8 secs
total energy = -394.17610903 Ry
Harris-Foulkes estimate = -394.17610974 Ry
estimated scf accuracy < 0.00000159 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 435.0 secs
total energy = -394.17610974 Ry
Harris-Foulkes estimate = -394.17610953 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.14E-10, avg # of iterations = 2.0
total cpu time spent up to now is 492.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6975 PWs) bands (ev):
-20.5506 -20.2556 -19.8993 -19.7958 -19.5932 -19.5287 -19.3678 -19.3159
-2.6982 -2.2455 -2.2078 -2.0403 -1.7435 -1.6916 -1.6607 -1.1478
-0.9031 -0.8913 -0.8572 -0.5373 -0.4265 -0.4234 -0.4152 -0.3082
-0.2797 -0.1921 0.0895 0.0982 0.3130 0.3201 0.4171 0.4982
k = 0.0000 0.0000 0.0287 ( 6969 PWs) bands (ev):
-20.5300 -20.2765 -19.8811 -19.7897 -19.5911 -19.5254 -19.3814 -19.3300
-2.6702 -2.2524 -2.2201 -1.9974 -1.7601 -1.6789 -1.5680 -1.1160
-1.0173 -0.8726 -0.7924 -0.5966 -0.4513 -0.4040 -0.3421 -0.3013
-0.2925 -0.1513 -0.0134 0.1216 0.2168 0.2652 0.4337 0.4446
k = 0.0000 0.0000 0.0574 ( 6971 PWs) bands (ev):
-20.4753 -20.3307 -19.8389 -19.7832 -19.5781 -19.5248 -19.4061 -19.3655
-2.5766 -2.3515 -2.1656 -1.9205 -1.8838 -1.4848 -1.4746 -1.2487
-1.0834 -0.7754 -0.7699 -0.6713 -0.4926 -0.4753 -0.2866 -0.2633
-0.2329 -0.1953 -0.1213 0.0009 0.1505 0.2229 0.4053 0.4251
k = 0.0000 0.0000-0.0860 ( 6956 PWs) bands (ev):
-20.4026 -20.4026 -19.7989 -19.7989 -19.5482 -19.5482 -19.4007 -19.4007
-2.4563 -2.4563 -2.0457 -2.0457 -1.6534 -1.6534 -1.3228 -1.3228
-0.9495 -0.9495 -0.6838 -0.6838 -0.5005 -0.5005 -0.2459 -0.2459
-0.2377 -0.2377 -0.1331 -0.1331 0.2037 0.2037 0.4123 0.4123
k =-0.0405 0.0115 0.0000 ( 6949 PWs) bands (ev):
-20.5115 -20.2533 -19.8763 -19.7985 -19.5797 -19.5244 -19.3801 -19.3379
-2.9215 -2.3550 -2.1706 -1.9920 -1.7266 -1.4658 -1.3735 -1.2931
-1.0453 -0.8642 -0.8127 -0.6964 -0.5654 -0.4648 -0.2685 -0.1901
-0.1677 -0.0173 0.0379 0.1648 0.1723 0.3262 0.4101 0.4711
k =-0.0405 0.0115 0.0287 ( 6960 PWs) bands (ev):
-20.4942 -20.2718 -19.8616 -19.7941 -19.5777 -19.5256 -19.3872 -19.3476
-2.8882 -2.4259 -2.1005 -1.9679 -1.6933 -1.4700 -1.3797 -1.2831
-1.1377 -0.8704 -0.8199 -0.6932 -0.5325 -0.4537 -0.3247 -0.2558
-0.1878 -0.0335 0.0261 0.1567 0.1848 0.2703 0.4069 0.4520
k =-0.0405 0.0115 0.0574 ( 6966 PWs) bands (ev):
-20.4472 -20.3202 -19.8281 -19.7887 -19.5690 -19.5327 -19.3982 -19.3711
-2.7884 -2.5453 -1.9659 -1.8744 -1.6901 -1.4415 -1.3957 -1.2926
-1.2203 -0.9135 -0.8454 -0.7275 -0.5182 -0.4149 -0.3520 -0.2725
-0.2360 -0.0928 -0.0294 0.0307 0.2215 0.2540 0.4091 0.4275
k =-0.0405 0.0115-0.0860 ( 6978 PWs) bands (ev):
-20.3839 -20.3839 -19.7987 -19.7986 -19.5507 -19.5507 -19.3935 -19.3935
-2.6690 -2.6690 -1.8335 -1.8335 -1.6578 -1.6578 -1.2999 -1.2999
-1.1096 -1.1096 -0.8258 -0.8258 -0.4482 -0.4482 -0.3050 -0.3050
-0.1847 -0.1847 -0.0728 -0.0728 0.2485 0.2485 0.4082 0.4082
k =-0.0809 0.0230 0.0000 ( 6966 PWs) bands (ev):
-20.4357 -20.2506 -19.8265 -19.8079 -19.5519 -19.5220 -19.4006 -19.3804
-3.2542 -2.3850 -2.1164 -1.9371 -1.6788 -1.4837 -1.4178 -1.2307
-1.0208 -0.8338 -0.8241 -0.7690 -0.6926 -0.6129 -0.4271 -0.2571
-0.0399 0.0508 0.0891 0.2339 0.2626 0.3611 0.3693 0.4449
k =-0.0809 0.0230 0.0287 ( 6968 PWs) bands (ev):
-20.4241 -20.2643 -19.8202 -19.8047 -19.5606 -19.5389 -19.3859 -19.3725
-3.2052 -2.5017 -2.0060 -1.9159 -1.6717 -1.4975 -1.4012 -1.2114
-1.0387 -0.9302 -0.8677 -0.7786 -0.6627 -0.5780 -0.4007 -0.2531
-0.0879 0.0532 0.0855 0.1663 0.2932 0.3419 0.3707 0.4422
k =-0.0809 0.0230 0.0574 ( 6974 PWs) bands (ev):
-20.3922 -20.3004 -19.8070 -19.7988 -19.5759 -19.5664 -19.3636 -19.3587
-3.0839 -2.7013 -1.8821 -1.8191 -1.6057 -1.5929 -1.3955 -1.1979
-1.1416 -0.9868 -0.8870 -0.7750 -0.6693 -0.5677 -0.3998 -0.2493
-0.0952 -0.0172 0.0434 0.1257 0.2990 0.3182 0.3943 0.4351
k =-0.0809 0.0230-0.0860 ( 6954 PWs) bands (ev):
-20.3471 -20.3471 -19.7979 -19.7979 -19.5805 -19.5805 -19.3533 -19.3533
-2.8969 -2.8969 -1.7849 -1.7849 -1.5895 -1.5895 -1.3385 -1.3385
-1.0608 -1.0608 -0.7774 -0.7774 -0.6552 -0.6552 -0.3147 -0.3147
-0.0580 -0.0580 0.0836 0.0836 0.3174 0.3174 0.4192 0.4192
k = 0.1214-0.0346 0.0000 ( 6968 PWs) bands (ev):
-20.3989 -20.2501 -19.8162 -19.7969 -19.5366 -19.5277 -19.4064 -19.4004
-3.3873 -2.3070 -2.0696 -1.8576 -1.7398 -1.6883 -1.3488 -1.3065
-1.1676 -0.8769 -0.7936 -0.7711 -0.6071 -0.5298 -0.5108 -0.2170
0.0039 0.0610 0.1633 0.2346 0.2632 0.3352 0.4270 0.4381
k = 0.1214-0.0346 0.0287 ( 6980 PWs) bands (ev):
-20.3899 -20.2616 -19.8127 -19.7957 -19.5587 -19.5534 -19.3798 -19.3765
-3.3405 -2.4776 -1.9502 -1.8165 -1.7924 -1.7125 -1.2841 -1.2403
-1.1719 -0.9489 -0.8163 -0.7514 -0.5998 -0.5346 -0.4982 -0.3000
-0.0409 -0.0071 0.1738 0.2435 0.2743 0.2792 0.4339 0.4479
k = 0.1214-0.0346 0.0574 ( 6960 PWs) bands (ev):
-20.3649 -20.2910 -19.8042 -19.7943 -19.5906 -19.5888 -19.3418 -19.3408
-3.1953 -2.7286 -1.9172 -1.8146 -1.6771 -1.6445 -1.2886 -1.1503
-1.1089 -1.0283 -0.8196 -0.6874 -0.6240 -0.6030 -0.3757 -0.3547
-0.1383 -0.0941 0.1780 0.2096 0.2968 0.3170 0.4294 0.4734
k = 0.1214-0.0346-0.0860 ( 6980 PWs) bands (ev):
-20.3293 -20.3293 -19.7969 -19.7969 -19.6034 -19.6034 -19.3264 -19.3264
-2.9931 -2.9931 -1.9109 -1.9109 -1.5421 -1.5421 -1.3294 -1.3294
-0.9902 -0.9902 -0.7942 -0.7942 -0.6360 -0.6360 -0.3429 -0.3429
-0.1756 -0.1756 0.1607 0.1607 0.2961 0.2961 0.4493 0.4493
k = 0.0000 0.0230 0.0000 ( 6961 PWs) bands (ev):
-20.5430 -20.2596 -19.9099 -19.7890 -19.5940 -19.5286 -19.3708 -19.3116
-2.7043 -2.2635 -2.2334 -2.0249 -1.7820 -1.6515 -1.5987 -1.1017
-0.9161 -0.8945 -0.8215 -0.5334 -0.4723 -0.4570 -0.3261 -0.2862
-0.1892 -0.1847 0.0815 0.0866 0.2995 0.3161 0.3474 0.4898
k = 0.0000 0.0230 0.0287 ( 6973 PWs) bands (ev):
-20.5234 -20.2795 -19.8904 -19.7846 -19.5918 -19.5255 -19.3848 -19.3259
-2.6799 -2.2908 -2.2265 -1.9892 -1.7387 -1.7167 -1.5346 -1.0971
-0.9882 -0.8726 -0.7954 -0.6050 -0.5063 -0.4220 -0.3530 -0.2748
-0.1791 -0.1562 -0.0305 0.1101 0.2119 0.2768 0.3573 0.4242
k = 0.0000 0.0230 0.0574 ( 6975 PWs) bands (ev):
-20.4709 -20.3316 -19.8444 -19.7814 -19.5793 -19.5255 -19.4084 -19.3618
-2.5862 -2.3661 -2.1686 -1.9066 -1.8699 -1.5462 -1.4051 -1.2578
-1.0377 -0.7801 -0.7702 -0.6687 -0.5398 -0.4272 -0.3669 -0.2761
-0.2022 -0.1926 -0.1006 0.0136 0.1489 0.2373 0.3550 0.3850
k = 0.0000 0.0230-0.0860 ( 6970 PWs) bands (ev):
-20.4009 -20.4009 -19.8003 -19.8003 -19.5504 -19.5504 -19.3993 -19.3993
-2.4677 -2.4677 -2.0516 -2.0516 -1.6540 -1.6540 -1.3117 -1.3117
-0.9297 -0.9297 -0.6957 -0.6957 -0.5392 -0.5392 -0.2678 -0.2677
-0.2413 -0.2413 -0.0922 -0.0922 0.1992 0.1992 0.3609 0.3609
k =-0.0405 0.0346 0.0000 ( 6989 PWs) bands (ev):
-20.5012 -20.2586 -19.8906 -19.7901 -19.5835 -19.5239 -19.3849 -19.3311
-2.9494 -2.3723 -2.2489 -1.9734 -1.7046 -1.5293 -1.3114 -1.2922
-1.0630 -0.8917 -0.8498 -0.6688 -0.5703 -0.3881 -0.2901 -0.2499
-0.2369 -0.0920 0.0172 0.1368 0.1832 0.2965 0.3552 0.4333
k =-0.0405 0.0346 0.0287 ( 6989 PWs) bands (ev):
-20.4850 -20.2758 -19.8736 -19.7873 -19.5820 -19.5252 -19.3918 -19.3408
-2.9089 -2.4537 -2.1547 -1.9380 -1.6748 -1.5292 -1.3734 -1.2453
-1.1429 -0.8831 -0.8691 -0.6514 -0.5298 -0.4671 -0.3260 -0.2649
-0.1956 -0.0853 0.0184 0.1144 0.1734 0.2783 0.3510 0.4118
k =-0.0405 0.0346 0.0574 ( 6972 PWs) bands (ev):
-20.4410 -20.3213 -19.8346 -19.7853 -19.5743 -19.5344 -19.4004 -19.3649
-2.8000 -2.5522 -1.9951 -1.8363 -1.6767 -1.4810 -1.3635 -1.3253
-1.1755 -0.9718 -0.8137 -0.6658 -0.5909 -0.4584 -0.3090 -0.2288
-0.1939 -0.0842 -0.0320 0.0351 0.1795 0.2558 0.3480 0.3805
k =-0.0405 0.0346-0.0860 ( 6962 PWs) bands (ev):
-20.3813 -20.3813 -19.7993 -19.7993 -19.5557 -19.5557 -19.3904 -19.3904
-2.6691 -2.6691 -1.8346 -1.8345 -1.6305 -1.6305 -1.3119 -1.3119
-1.1098 -1.1098 -0.7449 -0.7449 -0.5275 -0.5275 -0.2414 -0.2414
-0.1518 -0.1518 -0.0249 -0.0249 0.2237 0.2237 0.3517 0.3517
k = 0.1619-0.0230 0.0000 ( 6973 PWs) bands (ev):
-20.4300 -20.2530 -19.8325 -19.8039 -19.5593 -19.5203 -19.4030 -19.3742
-3.2637 -2.3744 -2.1709 -1.8925 -1.6347 -1.4600 -1.3789 -1.3141
-1.0750 -0.9273 -0.8301 -0.7732 -0.7012 -0.5359 -0.4134 -0.2130
-0.0032 0.0501 0.1132 0.1891 0.2317 0.3097 0.3552 0.4594
k = 0.1619-0.0230 0.0287 ( 6979 PWs) bands (ev):
-20.4190 -20.2663 -19.8250 -19.8010 -19.5677 -19.5388 -19.3872 -19.3673
-3.2189 -2.4968 -2.0488 -1.8611 -1.6731 -1.4791 -1.3788 -1.2928
-1.0657 -0.9665 -0.8932 -0.7848 -0.6594 -0.4925 -0.3884 -0.2608
-0.0341 0.0174 0.0775 0.1659 0.2683 0.2961 0.3488 0.4438
k = 0.1619-0.0230 0.0574 ( 6988 PWs) bands (ev):
-20.3885 -20.3010 -19.8088 -19.7958 -19.5824 -19.5689 -19.3632 -19.3553
-3.0924 -2.6969 -1.8872 -1.8243 -1.6374 -1.5777 -1.3912 -1.2513
-1.1309 -1.0168 -0.8830 -0.7677 -0.6251 -0.5303 -0.3674 -0.2484
-0.1166 -0.0620 0.0395 0.1072 0.2926 0.3030 0.3602 0.4110
k = 0.1619-0.0230-0.0860 ( 6980 PWs) bands (ev):
-20.3457 -20.3457 -19.7968 -19.7968 -19.5855 -19.5855 -19.3516 -19.3516
-2.9000 -2.9000 -1.8044 -1.8044 -1.5917 -1.5917 -1.3608 -1.3608
-1.0944 -1.0944 -0.7379 -0.7379 -0.6460 -0.6460 -0.2812 -0.2812
-0.1226 -0.1226 0.0469 0.0469 0.3057 0.3057 0.3937 0.3937
k = 0.1214-0.0115 0.0000 ( 6989 PWs) bands (ev):
-20.3989 -20.2502 -19.8163 -19.7969 -19.5370 -19.5277 -19.4062 -19.4007
-3.3974 -2.3098 -2.0791 -1.8894 -1.7192 -1.6910 -1.3384 -1.2965
-1.2210 -0.8966 -0.7858 -0.7597 -0.6620 -0.5906 -0.4449 -0.1723
-0.0515 -0.0339 0.2058 0.2327 0.2679 0.3342 0.3835 0.4460
k = 0.1214-0.0115 0.0287 ( 6988 PWs) bands (ev):
-20.3900 -20.2615 -19.8127 -19.7958 -19.5592 -19.5531 -19.3797 -19.3767
-3.3425 -2.4766 -1.9451 -1.8892 -1.7265 -1.7030 -1.3040 -1.2691
-1.1681 -0.9566 -0.7920 -0.7501 -0.6450 -0.5929 -0.4317 -0.2522
-0.1295 0.0314 0.1773 0.2052 0.2847 0.3233 0.3783 0.4544
k = 0.1214-0.0115 0.0574 ( 6965 PWs) bands (ev):
-20.3650 -20.2911 -19.8042 -19.7944 -19.5911 -19.5884 -19.3418 -19.3408
-3.1922 -2.7257 -1.9217 -1.8207 -1.6936 -1.6151 -1.2941 -1.1782
-1.1270 -1.0288 -0.7730 -0.6766 -0.6347 -0.6068 -0.4316 -0.3324
-0.1847 -0.0251 0.1778 0.2281 0.2528 0.3066 0.4298 0.4659
k = 0.1214-0.0115-0.0860 ( 6960 PWs) bands (ev):
-20.3292 -20.3292 -19.7968 -19.7968 -19.6033 -19.6033 -19.3263 -19.3263
-2.9831 -2.9831 -1.9004 -1.9004 -1.5322 -1.5322 -1.3122 -1.3122
-1.0368 -1.0368 -0.7134 -0.7134 -0.6309 -0.6309 -0.4128 -0.4128
-0.1186 -0.1186 0.1990 0.1990 0.2798 0.2798 0.4578 0.4578
k = 0.0809 0.0000 0.0000 ( 6979 PWs) bands (ev):
-20.4386 -20.2496 -19.8218 -19.8121 -19.5475 -19.5235 -19.3983 -19.3847
-3.2448 -2.4001 -2.0818 -1.9690 -1.6883 -1.4849 -1.4381 -1.1920
-1.0011 -0.8579 -0.8090 -0.8023 -0.6626 -0.6596 -0.4857 -0.1666
-0.1414 -0.0162 0.1036 0.2283 0.3190 0.3337 0.3897 0.4230
k = 0.0809 0.0000 0.0287 ( 6954 PWs) bands (ev):
-20.4266 -20.2633 -19.8161 -19.8083 -19.5564 -19.5395 -19.3841 -19.3761
-3.1909 -2.5003 -1.9686 -1.9500 -1.6498 -1.4995 -1.4042 -1.1762
-1.0312 -0.9450 -0.8197 -0.7773 -0.6738 -0.6045 -0.4111 -0.2130
-0.0995 0.0304 0.0805 0.1835 0.3177 0.3594 0.3931 0.4392
k = 0.0809 0.0000 0.0574 ( 6975 PWs) bands (ev):
-20.3940 -20.3002 -19.8052 -19.8012 -19.5725 -19.5655 -19.3631 -19.3611
-3.0812 -2.7012 -1.9067 -1.7991 -1.6026 -1.5743 -1.3979 -1.1624
-1.1565 -1.0037 -0.8588 -0.8149 -0.6797 -0.5937 -0.3551 -0.3449
-0.0590 0.0005 0.0541 0.1284 0.2970 0.3160 0.4051 0.4220
k = 0.0809 0.0000-0.0860 ( 6984 PWs) bands (ev):
-20.3481 -20.3481 -19.7987 -19.7987 -19.5782 -19.5782 -19.3545 -19.3544
-2.9045 -2.9045 -1.7842 -1.7842 -1.5989 -1.5989 -1.3396 -1.3396
-1.0680 -1.0680 -0.8535 -0.8535 -0.6352 -0.6352 -0.3751 -0.3751
-0.0681 -0.0681 0.1124 0.1124 0.2881 0.2881 0.4108 0.4108
k = 0.0000 0.0461 0.0000 ( 6973 PWs) bands (ev):
-20.5270 -20.2688 -19.9281 -19.7784 -19.5959 -19.5292 -19.3758 -19.3044
-2.7201 -2.3522 -2.2515 -1.9855 -1.8385 -1.6226 -1.5498 -0.9912
-0.9528 -0.8743 -0.7442 -0.6223 -0.4825 -0.4496 -0.3000 -0.2176
-0.1781 -0.0769 0.0030 0.0600 0.0617 0.2812 0.3411 0.4488
k = 0.0000 0.0461 0.0287 ( 6980 PWs) bands (ev):
-20.5094 -20.2865 -19.9068 -19.7763 -19.5932 -19.5257 -19.3902 -19.3187
-2.6917 -2.3631 -2.2318 -1.9567 -1.7821 -1.7119 -1.4755 -1.0588
-0.9183 -0.8728 -0.7472 -0.6381 -0.5233 -0.4458 -0.3240 -0.2218
-0.2002 -0.0862 -0.0743 0.0983 0.1056 0.2559 0.2886 0.3756
k = 0.0000 0.0461 0.0574 ( 6987 PWs) bands (ev):
-20.4617 -20.3337 -19.8547 -19.7784 -19.5816 -19.5271 -19.4118 -19.3553
-2.5954 -2.4106 -2.1716 -1.8879 -1.8393 -1.6090 -1.3323 -1.2534
-0.9330 -0.7822 -0.7465 -0.6632 -0.5895 -0.4771 -0.4274 -0.3180
-0.2023 -0.1672 -0.0512 0.0527 0.1571 0.2216 0.2374 0.2968
k = 0.0000 0.0461-0.0860 ( 6984 PWs) bands (ev):
-20.3975 -20.3975 -19.8030 -19.8030 -19.5546 -19.5546 -19.3964 -19.3964
-2.4895 -2.4895 -2.0584 -2.0584 -1.6488 -1.6488 -1.3030 -1.3030
-0.8814 -0.8814 -0.6928 -0.6928 -0.6046 -0.6046 -0.3084 -0.3084
-0.2613 -0.2613 -0.0036 -0.0036 0.2051 0.2051 0.2723 0.2723
k = 0.2023-0.0115 0.0000 ( 6995 PWs) bands (ev):
-20.4901 -20.2644 -19.9029 -19.7835 -19.5867 -19.5234 -19.3884 -19.3253
-2.9653 -2.3823 -2.2953 -1.9461 -1.6420 -1.5707 -1.3036 -1.2231
-1.0914 -0.9055 -0.7714 -0.6110 -0.5748 -0.4583 -0.3338 -0.3068
-0.1801 -0.0915 -0.0247 0.0992 0.1948 0.2785 0.3387 0.4042
k = 0.2023-0.0115 0.0287 ( 6979 PWs) bands (ev):
-20.4750 -20.2804 -19.8841 -19.7818 -19.5855 -19.5249 -19.3951 -19.3349
-2.9192 -2.4664 -2.1813 -1.9119 -1.6150 -1.5616 -1.3675 -1.1738
-1.1310 -0.9278 -0.8217 -0.6705 -0.5153 -0.4432 -0.2999 -0.2234
-0.1807 -0.0864 -0.0243 0.0781 0.2042 0.2764 0.3252 0.3668
k = 0.2023-0.0115 0.0574 ( 6971 PWs) bands (ev):
-20.4343 -20.3226 -19.8404 -19.7827 -19.5790 -19.5363 -19.4015 -19.3597
-2.8099 -2.5655 -2.0087 -1.8102 -1.6582 -1.5059 -1.3415 -1.3132
-1.1403 -0.9905 -0.8284 -0.7434 -0.5307 -0.4511 -0.2923 -0.1654
-0.1502 -0.0854 -0.0154 0.0082 0.1911 0.2395 0.2907 0.3122
k = 0.2023-0.0115-0.0860 ( 6974 PWs) bands (ev):
-20.3788 -20.3788 -19.8002 -19.8002 -19.5606 -19.5606 -19.3877 -19.3877
-2.6816 -2.6816 -1.8439 -1.8439 -1.6095 -1.6095 -1.3324 -1.3324
-1.1165 -1.1165 -0.7232 -0.7232 -0.5816 -0.5816 -0.2105 -0.2105
-0.1089 -0.1089 -0.0127 -0.0127 0.1936 0.1936 0.2899 0.2899
k = 0.1619 0.0000 0.0000 ( 6967 PWs) bands (ev):
-20.4270 -20.2542 -19.8348 -19.8024 -19.5628 -19.5197 -19.4036 -19.3717
-3.2692 -2.3587 -2.1844 -1.8869 -1.5811 -1.4140 -1.3760 -1.3683
-1.0991 -1.0120 -0.8355 -0.7737 -0.6202 -0.5881 -0.3569 -0.1081
-0.0217 0.0348 0.0840 0.2155 0.2590 0.2604 0.3369 0.4669
k = 0.1619 0.0000 0.0287 ( 6984 PWs) bands (ev):
-20.4165 -20.2673 -19.8268 -19.7996 -19.5711 -19.5389 -19.3874 -19.3651
-3.2275 -2.4917 -2.0691 -1.8541 -1.6374 -1.4757 -1.3641 -1.3460
-1.0662 -1.0349 -0.8972 -0.7855 -0.6040 -0.5347 -0.3636 -0.1970
-0.0243 -0.0159 0.0683 0.1859 0.2507 0.2675 0.3368 0.4488
k = 0.1619 0.0000 0.0574 ( 6984 PWs) bands (ev):
-20.3867 -20.3012 -19.8092 -19.7947 -19.5854 -19.5700 -19.3628 -19.3538
-3.0896 -2.6952 -1.8944 -1.8170 -1.6227 -1.5789 -1.3905 -1.2766
-1.1128 -1.0518 -0.8719 -0.7751 -0.5585 -0.5100 -0.3300 -0.3088
-0.1237 -0.0487 0.0362 0.1257 0.2821 0.2829 0.3625 0.4138
k = 0.1619 0.0000-0.0860 ( 6976 PWs) bands (ev):
-20.3449 -20.3449 -19.7961 -19.7961 -19.5879 -19.5879 -19.3507 -19.3507
-2.8972 -2.8972 -1.8212 -1.8212 -1.5721 -1.5721 -1.3700 -1.3700
-1.1106 -1.1106 -0.7553 -0.7553 -0.5862 -0.5862 -0.2661 -0.2661
-0.1410 -0.1410 0.0696 0.0696 0.2867 0.2867 0.3961 0.3961
k = 0.0000-0.0691 0.0000 ( 6970 PWs) bands (ev):
-20.5184 -20.2741 -19.9366 -19.7738 -19.5970 -19.5292 -19.3777 -19.3012
-2.7273 -2.3871 -2.2500 -1.9495 -1.8842 -1.6080 -1.5398 -0.9689
-0.9421 -0.8641 -0.6914 -0.6570 -0.4404 -0.3529 -0.3023 -0.2665
-0.1331 -0.1059 -0.0243 0.0055 0.0662 0.2260 0.3573 0.4368
k = 0.0000-0.0691 0.0287 ( 7004 PWs) bands (ev):
-20.5020 -20.2906 -19.9146 -19.7730 -19.5940 -19.5259 -19.3926 -19.3155
-2.7091 -2.3992 -2.2424 -1.9388 -1.8389 -1.7037 -1.4583 -1.0574
-0.8917 -0.8834 -0.6831 -0.6757 -0.4742 -0.4561 -0.4217 -0.2671
-0.1720 -0.0585 -0.0485 -0.0257 0.0997 0.2220 0.2806 0.3329
k = 0.0000-0.0691 0.0574 ( 6984 PWs) bands (ev):
-20.4568 -20.3350 -19.8595 -19.7771 -19.5826 -19.5279 -19.4131 -19.3524
-2.6006 -2.4303 -2.1699 -1.8863 -1.8252 -1.6253 -1.2990 -1.2498
-0.8765 -0.7295 -0.7177 -0.6974 -0.5874 -0.5713 -0.4550 -0.2817
-0.2088 -0.1720 0.0248 0.0398 0.1637 0.2121 0.2309 0.2322
k = 0.0000-0.0691-0.0860 ( 6996 PWs) bands (ev):
-20.3958 -20.3958 -19.8045 -19.8045 -19.5567 -19.5567 -19.3950 -19.3950
-2.5004 -2.5004 -2.0587 -2.0587 -1.6438 -1.6438 -1.2934 -1.2934
-0.8462 -0.8462 -0.6930 -0.6930 -0.6460 -0.6460 -0.3273 -0.3273
-0.2832 -0.2832 0.0401 0.0401 0.1961 0.1961 0.2037 0.2037
! total energy = -394.17610980 Ry
Harris-Foulkes estimate = -394.17610981 Ry
estimated scf accuracy < 3.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -247.08953131 Ry
hartree contribution = 160.96618263 Ry
xc contribution = -81.44896836 Ry
ewald contribution = -226.60379277 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.05430351 0.00545503
atom 2 type 2 force = 0.00000000 0.00746900 0.00737313
atom 3 type 3 force = 0.00000000 0.00798189 0.03300703
atom 4 type 3 force = 0.00000000 -0.00245482 -0.06208810
atom 5 type 3 force = 0.00000000 0.03895402 -0.00090912
atom 6 type 3 force = 0.00000000 0.01524582 0.01716203
atom 7 type 1 force = 0.00000000 -0.05430351 0.00545503
atom 8 type 2 force = 0.00000000 -0.00746900 0.00737313
atom 9 type 3 force = 0.00000000 -0.00798189 0.03300703
atom 10 type 3 force = 0.00000000 0.00245482 -0.06208810
atom 11 type 3 force = 0.00000000 -0.03895402 -0.00090912
atom 12 type 3 force = 0.00000000 -0.01524582 0.01716203
Total force = 0.142465 Total SCF correction = 0.000121
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=-1222.83
-0.00797297 0.00000000 0.00000000 -1172.86 0.00 0.00
0.00000000 -0.00872263 0.00000000 0.00 -1283.14 0.00
0.00000000 0.00000000 -0.00824223 0.00 0.00 -1212.47
Writing output data file bamgf.save
init_run : 25.02s CPU 25.37s WALL ( 1 calls)
electrons : 461.64s CPU 467.20s WALL ( 1 calls)
forces : 5.35s CPU 5.40s WALL ( 1 calls)
stress : 6.76s CPU 6.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 23.93s CPU 24.26s WALL ( 1 calls)
potinit : 0.37s CPU 0.38s WALL ( 1 calls)
Called by electrons:
c_bands : 416.41s CPU 421.37s WALL ( 8 calls)
sum_band : 44.95s CPU 45.50s WALL ( 8 calls)
v_of_rho : 0.13s CPU 0.14s WALL ( 9 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 2.12s CPU 2.17s WALL ( 988 calls)
cegterg : 413.78s CPU 417.70s WALL ( 416 calls)
Called by *egterg:
h_psi : 299.46s CPU 300.84s WALL ( 1301 calls)
g_psi : 2.66s CPU 2.68s WALL ( 833 calls)
cdiaghg : 3.72s CPU 3.74s WALL ( 1249 calls)
Called by h_psi:
add_vuspsi : 16.07s CPU 16.10s WALL ( 1301 calls)
General routines
calbec : 28.13s CPU 28.26s WALL ( 1405 calls)
fft : 0.18s CPU 0.18s WALL ( 43 calls)
fftw : 275.07s CPU 276.40s WALL ( 93446 calls)
davcio : 0.05s CPU 1.57s WALL ( 1404 calls)
Parallel routines
fft_scatter : 33.84s CPU 34.01s WALL ( 93489 calls)
EXX routines
PWSCF : 8m19.02s CPU 8m25.07s WALL
This run was terminated on: 12:37: 0 22May2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
回复此楼
pwscf
309分085801求调剂
已经有7人回复
10