[Pw_forum] symmetry not found in pw.x and ph.x
Riping WANG
wang.riping.81 at gmail.com
Thu Aug 11 06:22:44 CEST 2011
Dear pwforum,
I am calculating scf for a ibrav=4 structure with espresso-4.3.2.
But it can not find the symmetry. In the output file, it report "no symmetry
found".
I am also calculation with ph.x with the same. the phonon mode is not
identified.
I confirmed the atomic positions in the input file.
It is consistent with 32 point symmetry (space group 154).
I tried ibrav=2 and 12, they can find symmetry and phonon modes, even with
atomic positions slightly different from point symmety formula..
So I am wondering: what kind of situation, the code can not find symmtery?
Is there any suggestion to make it find symmetry?
I attached the input file and output file of pw.x followiing.
Thanks very much for you attention and helps.
Best withes.
WANG Riping
2011.8.11
&CONTROL
calculation = scf ,
restart_mode = 'from_scratch' ,
prefix = alpo4-154.0_0 ,
pseudo_dir = '~/pseudo',
outdir = outdir ,
nstep = 500 ,
max_seconds = 360000 ,
etot_conv_thr = 5.0D-6 ,
forc_conv_thr = 1.0D10 ,
tprnfor = .true.
/
&system
ibrav = 4 ,
celldm(1) = 9.471757419 ,
celldm(3) = 2.21251394 ,
nat = 18 ,
ntyp = 3 ,
ecutwfc = 50.0 ,
ecutrho = 400.0 ,
/
&electrons
conv_thr = 1.0d-10 ,
/
&ions
ion_dynamics = none ,
/
&CELL
cell_dynamics = none ,
press = 0 ,
press_conv_thr = 0.05D0 ,
/
ATOMIC_SPECIES
O 15.9994 O.pbe-van_ak.UPF
Al 26.981538 Al.pbe-n-van.UPF
P 30.973761 P.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
Al 0.4692 0.0000 0.1667 1 0 0
Al 0.0000 0.4692 0.8333 0 1 0
Al 0.5308 0.5308 0.5000 1 1 0
P 0.4694 0.0000 0.6667 1 0 0
P 0.0000 0.4694 0.3333 0 1 0
P 0.5306 0.5306 0.0000 1 1 0
O 0.4160 0.2860 0.1011
O 0.7140 0.1300 0.7678
O 0.8700 0.5840 0.4344
O 0.2860 0.4160 0.8989
O 0.1300 0.7140 0.2322
O 0.5840 0.8700 0.5655
O 0.4150 0.2538 0.6140
O 0.7462 0.1612 0.2807
O 0.8388 0.5850 0.9473
O 0.2538 0.4150 0.3860
O 0.1612 0.7462 0.7193
O 0.5850 0.8388 0.0526
K_POINTS automatic
4 4 3 0 0 0
Program PWSCF v.4.3.2 starts on 11Aug2011 at 11:58: 4
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/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 3 processors
R & G space division: proc/pool = 3
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 stdin
Warning: card &IONS ignored
Warning: card ION_DYNAMICS = NONE , ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = NONE , ignored
Warning: card PRESS = 0 , ignored
Warning: card PRESS_CONV_THR = 0.05D0 , ignored
Warning: card / ignored
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 826 412 116 73322 25972 3822
Max 827 413 117 73331 25986 3827
Sum 2479 1237 349 219979 77939 11473
bravais-lattice index = 4
lattice parameter (alat) = 9.4718 a.u.
unit-cell volume = 1628.2022 (a.u.)^3
number of atoms/cell = 18
number of atomic types = 3
number of electrons = 96.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 9.471757 celldm(2)= 0.000000 celldm(3)= 2.212514
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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.212514 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.451975 )
PseudoPot. # 1 for O read from file:
~/pseudo/O.pbe-van_ak.UPF
MD5 check sum:
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
PseudoPot. # 2 for Al read from file:
~/pseudo/Al.pbe-n-van.UPF
MD5 check sum:
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
PseudoPot. # 3 for P read from file:
~/pseudo/P.pbe-van_ak.UPF
MD5 check sum:
Pseudo is Ultrasoft, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 807 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
1.100 1.100
atomic species valence mass pseudopotential
O 6.00 15.99940 O ( 1.00)
Al 3.00 26.98154 Al( 1.00)
P 5.00 30.97376 P ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.4692000 0.0000000 0.3688261
)
2 Al tau( 2) = ( -0.2346000 0.4063391 1.8436879
)
3 Al tau( 3) = ( 0.2654000 0.4596863 1.1062570
)
4 P tau( 4) = ( 0.4694000 0.0000000 1.4750830
)
5 P tau( 5) = ( -0.2347000 0.4065123 0.7374309
)
6 P tau( 6) = ( 0.2653000 0.4595131 0.0000000
)
7 O tau( 7) = ( 0.2730000 0.2476833 0.2236852
)
8 O tau( 8) = ( 0.6490000 0.1125833 1.6987682
)
9 O tau( 9) = ( 0.5780000 0.5057588 0.9611161
)
10 O tau( 10) = ( 0.0780000 0.3602666 1.9888288
)
11 O tau( 11) = ( -0.2270000 0.6183421 0.5137457
)
12 O tau( 12) = ( 0.1490000 0.7534421 1.2511766
)
13 O tau( 13) = ( 0.2881000 0.2197972 1.3584836
)
14 O tau( 14) = ( 0.6656000 0.1396033 0.6210527
)
15 O tau( 15) = ( 0.5463000 0.5066249 2.0959145
)
16 O tau( 16) = ( 0.0463000 0.3594005 0.8540304
)
17 O tau( 17) = ( -0.2119000 0.6462282 1.5914613
)
18 O tau( 18) = ( 0.1656000 0.7264221 0.1163782
)
number of k points= 26
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0416667
k( 2) = ( 0.0000000 0.0000000 0.1506582), wk = 0.0833333
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0833333
k( 4) = ( 0.0000000 0.2886751 0.1506582), wk = 0.0833333
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667
k( 6) = ( 0.0000000 -0.5773503 0.1506582), wk = 0.0833333
k( 7) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0833333
k( 8) = ( 0.2500000 0.4330127 0.1506582), wk = 0.0833333
k( 9) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0833333
k( 10) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0833333
k( 11) = ( 0.0000000 -0.2886751 0.1506582), wk = 0.0833333
k( 12) = ( -0.2500000 0.1443376 0.1506582), wk = 0.0833333
k( 13) = ( 0.2500000 0.1443376 0.1506582), wk = 0.0833333
k( 14) = ( -0.2500000 -0.1443376 0.1506582), wk = 0.0833333
k( 15) = ( 0.2500000 -0.1443376 0.1506582), wk = 0.0833333
k( 16) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0416667
k( 17) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0416667
k( 18) = ( 0.5000000 -0.2886751 0.1506582), wk = 0.0833333
k( 19) = ( -0.5000000 -0.2886751 0.1506582), wk = 0.0833333
k( 20) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0833333
k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0833333
k( 22) = ( -0.2500000 -0.4330127 0.1506582), wk = 0.0833333
k( 23) = ( -0.2500000 0.4330127 -0.1506582), wk = 0.0833333
k( 24) = ( 0.2500000 -0.4330127 -0.1506582), wk = 0.0833333
k( 25) = ( 0.5000000 0.0000000 0.1506582), wk = 0.0833333
k( 26) = ( -0.5000000 0.0000000 0.1506582), wk = 0.0833333
Dense grid: 219979 G-vectors FFT dimensions: ( 64, 64, 135)
Smooth grid: 77939 G-vectors FFT dimensions: ( 45, 45, 96)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.39 Mb ( 3264, 48)
NL pseudopotentials 8.07 Mb ( 3264, 162)
Each V/rho on FFT grid 2.81 Mb ( 184320)
Each G-vector array 0.56 Mb ( 73326)
G-vector shells 0.07 Mb ( 8914)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 9.56 Mb ( 3264, 192)
Each subspace H/S matrix 0.56 Mb ( 192, 192)
Each <psi_i|beta_j> matrix 0.12 Mb ( 162, 48)
Arrays for rho mixing 22.50 Mb ( 184320, 8)
Initial potential from superposition of free atoms
starting charge 95.99220, renormalised to 96.00000
Starting wfc are 72 atomic wfcs
total cpu time spent up to now is 30.1 secs
per-process dynamical memory: 60.5 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 98.3 secs
total energy = -461.81705211 Ry
Harris-Foulkes estimate = -465.06353120 Ry
estimated scf accuracy < 4.61917014 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.81E-03, avg # of iterations = 3.0
total cpu time spent up to now is 183.2 secs
total energy = -463.04537545 Ry
Harris-Foulkes estimate = -464.89517769 Ry
estimated scf accuracy < 3.74928200 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.91E-03, avg # of iterations = 2.2
total cpu time spent up to now is 248.6 secs
total energy = -463.78132866 Ry
Harris-Foulkes estimate = -463.78151842 Ry
estimated scf accuracy < 0.01633610 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-05, avg # of iterations = 3.0
total cpu time spent up to now is 334.9 secs
total energy = -463.79565591 Ry
Harris-Foulkes estimate = -463.79691483 Ry
estimated scf accuracy < 0.00321029 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-06, avg # of iterations = 2.0
total cpu time spent up to now is 396.0 secs
total energy = -463.79574724 Ry
Harris-Foulkes estimate = -463.79592447 Ry
estimated scf accuracy < 0.00052331 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.45E-07, avg # of iterations = 3.0
total cpu time spent up to now is 471.5 secs
total energy = -463.79586898 Ry
Harris-Foulkes estimate = -463.79591371 Ry
estimated scf accuracy < 0.00010453 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-07, avg # of iterations = 3.0
total cpu time spent up to now is 536.1 secs
total energy = -463.79589022 Ry
Harris-Foulkes estimate = -463.79589247 Ry
estimated scf accuracy < 0.00000826 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 591.2 secs
total energy = -463.79589151 Ry
Harris-Foulkes estimate = -463.79589156 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.95E-10, avg # of iterations = 2.0
total cpu time spent up to now is 655.0 secs
total energy = -463.79589164 Ry
Harris-Foulkes estimate = -463.79589171 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-10, avg # of iterations = 2.0
total cpu time spent up to now is 712.5 secs
total energy = -463.79589166 Ry
Harris-Foulkes estimate = -463.79589166 Ry
estimated scf accuracy < 4.4E-09 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.56E-12, avg # of iterations = 3.0
total cpu time spent up to now is 791.6 secs
total energy = -463.79589166 Ry
Harris-Foulkes estimate = -463.79589166 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.33E-12, avg # of iterations = 2.0
total cpu time spent up to now is 850.1 secs
total energy = -463.79589166 Ry
Harris-Foulkes estimate = -463.79589166 Ry
estimated scf accuracy < 2.2E-10 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.28E-13, avg # of iterations = 2.8
total cpu time spent up to now is 913.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9719 PWs) bands (ev):
-18.2892 -18.0881 -18.0867 -15.9173 -15.9156 -15.6028 -15.5923 -15.5905
-15.5665 -15.5576 -15.5529 -15.5503 -7.2679 -6.4153 -6.4127 -4.2540
-4.2515 -3.7637 -3.7619 -3.6202 -3.5868 -3.4079 -3.4061 -3.0504
-0.9591 -0.9561 -0.7449 -0.7435 -0.7311 -0.6583 -0.4266 -0.1731
-0.1724 0.0091 0.0100 0.3102 0.3274 0.3422 0.3426 0.9407
1.0990 1.1019 1.3139 1.6728 1.6740 1.7044 1.7065 1.8290
k = 0.0000 0.0000 0.1507 ( 9791 PWs) bands (ev):
-18.2606 -18.1839 -18.0176 -16.0194 -15.7681 -15.6458 -15.5963 -15.5839
-15.5741 -15.5569 -15.5532 -15.5501 -7.1578 -6.8497 -6.0144 -4.5881
-3.9280 -3.7872 -3.7167 -3.6867 -3.6010 -3.5203 -3.2467 -3.1067
-1.0906 -0.8931 -0.7996 -0.7174 -0.6652 -0.6287 -0.3709 -0.2407
-0.0692 -0.0402 0.1734 0.1855 0.2979 0.3232 0.3432 0.9522
0.9906 1.1059 1.3723 1.5241 1.6702 1.7786 1.7914 1.8207
k = 0.0000 0.2887 0.0000 ( 9730 PWs) bands (ev):
-18.2028 -18.0635 -18.0394 -15.9736 -15.8951 -15.7409 -15.6275 -15.6122
-15.5962 -15.5852 -15.5731 -15.5553 -6.9070 -6.4340 -6.1449 -4.5657
-4.3553 -3.7248 -3.6578 -3.5693 -3.5436 -3.4765 -3.2220 -3.1165
-1.1419 -0.9691 -0.9373 -0.8182 -0.7052 -0.5524 -0.3345 -0.3186
-0.1866 -0.1364 0.1072 0.1527 0.2525 0.3475 0.4208 1.0729
1.1139 1.1541 1.2769 1.5174 1.5556 1.7135 1.7762 1.7995
k = 0.0000 0.2887 0.1507 ( 9717 PWs) bands (ev):
-18.1814 -18.1226 -18.0012 -16.0039 -15.8329 -15.7774 -15.6227 -15.6133
-15.5969 -15.5823 -15.5724 -15.5580 -6.8334 -6.6295 -5.9790 -4.7206
-4.1941 -3.8758 -3.6399 -3.5932 -3.4333 -3.4090 -3.2624 -3.1490
-1.1648 -1.0560 -0.8086 -0.7578 -0.6559 -0.6201 -0.4106 -0.3292
-0.1756 -0.1214 0.0719 0.1708 0.2954 0.3514 0.3973 1.0566
1.1598 1.1796 1.2866 1.3636 1.5813 1.6770 1.8160 1.8562
k = 0.0000-0.5774 0.0000 ( 9752 PWs) bands (ev):
-18.0901 -18.0392 -18.0053 -16.0145 -15.9451 -15.8680 -15.6520 -15.6364
-15.6106 -15.6021 -15.5819 -15.5705 -6.4558 -6.3777 -5.9407 -4.8536
-4.4030 -3.9749 -3.6302 -3.5706 -3.5100 -3.2781 -3.1998 -3.0009
-1.2918 -1.0762 -1.0683 -0.8035 -0.7343 -0.5019 -0.3689 -0.3009
-0.2164 -0.1559 -0.0653 0.0759 0.2251 0.3694 0.4393 1.1205
1.1660 1.2487 1.3104 1.3631 1.4223 1.6839 1.7546 1.8830
k = 0.0000-0.5774 0.1507 ( 9714 PWs) bands (ev):
-18.0893 -18.0400 -18.0054 -16.0159 -15.9320 -15.8819 -15.6455 -15.6368
-15.6205 -15.5973 -15.5805 -15.5707 -6.4371 -6.3980 -5.9395 -4.8554
-4.3601 -4.0707 -3.6306 -3.5432 -3.4594 -3.2811 -3.1677 -3.0497
-1.2868 -1.1071 -1.0153 -0.8777 -0.6611 -0.5268 -0.4198 -0.3497
-0.1828 -0.1036 -0.0209 0.1102 0.1965 0.2851 0.4885 1.0658
1.1184 1.3026 1.3539 1.3990 1.4486 1.6281 1.7850 1.8486
k = 0.2500 0.4330 0.0000 ( 9737 PWs) bands (ev):
-18.0894 -18.0357 -18.0102 -16.0145 -15.9215 -15.8859 -15.6482 -15.6262
-15.6169 -15.6034 -15.5916 -15.5730 -6.4747 -6.3693 -5.8972 -4.7356
-4.5108 -4.1846 -3.5807 -3.4958 -3.4199 -3.3437 -3.2277 -2.9957
-1.2180 -1.0435 -0.9521 -0.8658 -0.7706 -0.6387 -0.3718 -0.2706
-0.2577 -0.0745 0.0016 0.0988 0.1388 0.3787 0.4323 1.0934
1.2037 1.2586 1.3412 1.4066 1.4469 1.6178 1.6624 1.8936
k = 0.2500 0.4330 0.1507 ( 9719 PWs) bands (ev):
-18.0808 -18.0535 -18.0009 -16.0154 -15.9125 -15.8940 -15.6410 -15.6292
-15.6179 -15.6087 -15.5968 -15.5656 -6.4513 -6.3968 -5.8929 -4.7509
-4.4560 -4.2412 -3.6092 -3.4868 -3.3978 -3.2902 -3.2025 -3.0608
-1.1946 -1.0517 -1.0015 -0.8280 -0.7645 -0.6548 -0.3837 -0.3060
-0.1825 -0.0975 -0.0051 0.0633 0.2266 0.3345 0.4507 1.0731
1.1491 1.2658 1.3164 1.4230 1.5119 1.6146 1.7064 1.8484
k =-0.2500 0.1443 0.0000 ( 9730 PWs) bands (ev):
-18.2029 -18.0641 -18.0391 -15.9727 -15.8938 -15.7377 -15.6268 -15.6091
-15.5967 -15.5860 -15.5783 -15.5578 -6.9074 -6.4361 -6.1428 -4.5649
-4.3540 -3.7244 -3.6592 -3.5703 -3.5452 -3.4751 -3.2216 -3.1163
-1.1419 -0.9683 -0.9364 -0.8197 -0.7046 -0.5528 -0.3343 -0.3185
-0.1881 -0.1364 0.1085 0.1517 0.2534 0.3486 0.4212 1.0719
1.1155 1.1533 1.2771 1.5161 1.5568 1.7140 1.7744 1.7983
k = 0.2500 0.1443 0.0000 ( 9730 PWs) bands (ev):
-18.2027 -18.0629 -18.0402 -15.9735 -15.8950 -15.7406 -15.6273 -15.6118
-15.5964 -15.5857 -15.5733 -15.5555 -6.9070 -6.4342 -6.1445 -4.5654
-4.3556 -3.7248 -3.6580 -3.5696 -3.5437 -3.4761 -3.2220 -3.1165
-1.1419 -0.9690 -0.9374 -0.8184 -0.7052 -0.5525 -0.3345 -0.3185
-0.1865 -0.1364 0.1075 0.1521 0.2526 0.3478 0.4209 1.0725
1.1145 1.1538 1.2771 1.5167 1.5559 1.7134 1.7759 1.7993
k = 0.0000-0.2887 0.1507 ( 9717 PWs) bands (ev):
-18.1813 -18.1228 -18.0011 -16.0018 -15.8464 -15.7627 -15.6256 -15.6094
-15.6046 -15.5813 -15.5681 -15.5599 -6.8328 -6.6303 -5.9784 -4.7241
-4.1774 -3.9030 -3.6458 -3.5767 -3.4484 -3.3871 -3.2483 -3.1661
-1.1648 -1.0323 -0.8494 -0.7277 -0.6909 -0.5991 -0.4087 -0.3360
-0.1734 -0.1418 0.0787 0.1775 0.3029 0.3452 0.4092 1.0430
1.1107 1.2436 1.2826 1.3812 1.5887 1.7005 1.7490 1.8735
k =-0.2500 0.1443 0.1507 ( 9717 PWs) bands (ev):
-18.1814 -18.1229 -18.0011 -16.0007 -15.8458 -15.7591 -15.6251 -15.6069
-15.6036 -15.5845 -15.5711 -15.5628 -6.8334 -6.6308 -5.9777 -4.7226
-4.1773 -3.9019 -3.6477 -3.5786 -3.4473 -3.3866 -3.2482 -3.1660
-1.1645 -1.0316 -0.8498 -0.7290 -0.6901 -0.5991 -0.4065 -0.3373
-0.1744 -0.1432 0.0799 0.1781 0.3025 0.3467 0.4097 1.0439
1.1099 1.2427 1.2827 1.3824 1.5886 1.6997 1.7475 1.8731
k = 0.2500 0.1443 0.1507 ( 9717 PWs) bands (ev):
-18.1811 -18.1227 -18.0013 -16.0016 -15.8467 -15.7621 -15.6255 -15.6092
-15.6043 -15.5822 -15.5680 -15.5602 -6.8328 -6.6301 -5.9782 -4.7238
-4.1778 -3.9027 -3.6461 -3.5769 -3.4482 -3.3870 -3.2483 -3.1661
-1.1649 -1.0322 -0.8496 -0.7278 -0.6910 -0.5992 -0.4083 -0.3362
-0.1734 -0.1421 0.0790 0.1774 0.3027 0.3455 0.4095 1.0434
1.1103 1.2433 1.2827 1.3815 1.5885 1.7004 1.7486 1.8734
k =-0.2500-0.1443 0.1507 ( 9717 PWs) bands (ev):
-18.1812 -18.1226 -18.0014 -16.0040 -15.8323 -15.7774 -15.6227 -15.6132
-15.5965 -15.5826 -15.5731 -15.5580 -6.8332 -6.6297 -5.9785 -4.7206
-4.1940 -3.8761 -3.6398 -3.5936 -3.4333 -3.4088 -3.2624 -3.1489
-1.1649 -1.0559 -0.8088 -0.7579 -0.6559 -0.6200 -0.4103 -0.3295
-0.1755 -0.1216 0.0720 0.1707 0.2955 0.3513 0.3978 1.0567
1.1599 1.1794 1.2862 1.3638 1.5813 1.6768 1.8155 1.8562
k = 0.2500-0.1443 0.1507 ( 9717 PWs) bands (ev):
-18.1815 -18.1228 -18.0012 -16.0033 -15.8302 -15.7757 -15.6228 -15.6105
-15.5961 -15.5827 -15.5765 -15.5618 -6.8336 -6.6307 -5.9778 -4.7200
-4.1923 -3.8763 -3.6407 -3.5952 -3.4330 -3.4085 -3.2624 -3.1485
-1.1646 -1.0553 -0.8083 -0.7586 -0.6555 -0.6203 -0.4093 -0.3312
-0.1761 -0.1215 0.0720 0.1714 0.2964 0.3510 0.3986 1.0568
1.1600 1.1792 1.2864 1.3641 1.5814 1.6762 1.8149 1.8554
k = 0.5000-0.2887 0.0000 ( 9752 PWs) bands (ev):
-18.0905 -18.0398 -18.0051 -16.0101 -15.9437 -15.8668 -15.6498 -15.6335
-15.6109 -15.6026 -15.5883 -15.5750 -6.4579 -6.3801 -5.9375 -4.8501
-4.4021 -3.9738 -3.6320 -3.5722 -3.5135 -3.2777 -3.1990 -2.9994
-1.2914 -1.0771 -1.0687 -0.8009 -0.7340 -0.5005 -0.3703 -0.3014
-0.2178 -0.1562 -0.0646 0.0745 0.2273 0.3707 0.4398 1.1219
1.1656 1.2463 1.3118 1.3633 1.4226 1.6832 1.7520 1.8818
k =-0.5000-0.2887 0.0000 ( 9752 PWs) bands (ev):
-18.0895 -18.0386 -18.0066 -16.0140 -15.9449 -15.8682 -15.6514 -15.6360
-15.6106 -15.6028 -15.5825 -15.5706 -6.4561 -6.3779 -5.9394 -4.8531
-4.4036 -3.9751 -3.6302 -3.5711 -3.5105 -3.2781 -3.1995 -3.0005
-1.2920 -1.0763 -1.0683 -0.8032 -0.7343 -0.5016 -0.3691 -0.3012
-0.2168 -0.1559 -0.0653 0.0758 0.2254 0.3696 0.4394 1.1209
1.1660 1.2477 1.3109 1.3629 1.4222 1.6836 1.7542 1.8827
k = 0.5000-0.2887 0.1507 ( 9714 PWs) bands (ev):
-18.0897 -18.0406 -18.0051 -16.0117 -15.9301 -15.8809 -15.6441 -15.6333
-15.6202 -15.5980 -15.5867 -15.5754 -6.4392 -6.4003 -5.9363 -4.8519
-4.3590 -4.0701 -3.6325 -3.5461 -3.4606 -3.2820 -3.1662 -3.0480
-1.2867 -1.1082 -1.0154 -0.8760 -0.6600 -0.5251 -0.4208 -0.3508
-0.1826 -0.1050 -0.0212 0.1104 0.1988 0.2846 0.4900 1.0639
1.1199 1.3032 1.3547 1.3987 1.4480 1.6273 1.7829 1.8470
k =-0.5000-0.2887 0.1507 ( 9714 PWs) bands (ev):
-18.0887 -18.0394 -18.0066 -16.0155 -15.9317 -15.8821 -15.6451 -15.6363
-15.6203 -15.5982 -15.5815 -15.5703 -6.4373 -6.3982 -5.9382 -4.8549
-4.3606 -4.0710 -3.6306 -3.5436 -3.4597 -3.2813 -3.1672 -3.0492
-1.2870 -1.1071 -1.0154 -0.8774 -0.6610 -0.5267 -0.4198 -0.3498
-0.1829 -0.1039 -0.0211 0.1103 0.1970 0.2847 0.4890 1.0651
1.1190 1.3027 1.3541 1.3987 1.4482 1.6278 1.7847 1.8482
k =-0.2500 0.4330 0.0000 ( 9737 PWs) bands (ev):
-18.0900 -18.0362 -18.0095 -16.0125 -15.9205 -15.8852 -15.6482 -15.6246
-15.6156 -15.6072 -15.5928 -15.5743 -6.4755 -6.3704 -5.8962 -4.7338
-4.5101 -4.1856 -3.5821 -3.4945 -3.4210 -3.3432 -3.2276 -2.9957
-1.2180 -1.0429 -0.9516 -0.8653 -0.7708 -0.6390 -0.3723 -0.2703
-0.2588 -0.0751 0.0008 0.1004 0.1395 0.3792 0.4330 1.0935
1.2036 1.2592 1.3414 1.4061 1.4461 1.6169 1.6626 1.8931
k = 0.5000 0.0000 0.0000 ( 9737 PWs) bands (ev):
-18.0896 -18.0360 -18.0101 -16.0124 -15.9201 -15.8853 -15.6482 -15.6241
-15.6154 -15.6076 -15.5933 -15.5743 -6.4755 -6.3706 -5.8957 -4.7338
-4.5102 -4.1857 -3.5824 -3.4942 -3.4213 -3.3429 -3.2276 -2.9957
-1.2180 -1.0430 -0.9517 -0.8653 -0.7708 -0.6391 -0.3726 -0.2699
-0.2590 -0.0748 0.0005 0.1006 0.1393 0.3789 0.4336 1.0933
1.2036 1.2597 1.3412 1.4057 1.4459 1.6168 1.6626 1.8930
k =-0.2500-0.4330 0.1507 ( 9719 PWs) bands (ev):
-18.0808 -18.0535 -18.0009 -16.0154 -15.9126 -15.8940 -15.6411 -15.6293
-15.6167 -15.6097 -15.5968 -15.5655 -6.4514 -6.3967 -5.8929 -4.7510
-4.4558 -4.2414 -3.6088 -3.4870 -3.3981 -3.2904 -3.2022 -3.0608
-1.1946 -1.0515 -1.0016 -0.8282 -0.7647 -0.6544 -0.3839 -0.3060
-0.1823 -0.0974 -0.0050 0.0630 0.2262 0.3347 0.4508 1.0734
1.1488 1.2658 1.3165 1.4224 1.5123 1.6147 1.7067 1.8482
k =-0.2500 0.4330-0.1507 ( 9719 PWs) bands (ev):
-18.0815 -18.0536 -18.0005 -16.0135 -15.9116 -15.8933 -15.6412 -15.6280
-15.6156 -15.6118 -15.5990 -15.5669 -6.4523 -6.3977 -5.8919 -4.7494
-4.4547 -4.2426 -3.6098 -3.4876 -3.3970 -3.2906 -3.2020 -3.0609
-1.1947 -1.0511 -1.0011 -0.8280 -0.7646 -0.6546 -0.3844 -0.3065
-0.1828 -0.0977 -0.0054 0.0642 0.2274 0.3343 0.4519 1.0738
1.1483 1.2655 1.3166 1.4228 1.5119 1.6147 1.7061 1.8475
k = 0.2500-0.4330-0.1507 ( 9719 PWs) bands (ev):
-18.0816 -18.0535 -18.0006 -16.0136 -15.9109 -15.8939 -15.6409 -15.6278
-15.6186 -15.6081 -15.6004 -15.5667 -6.4520 -6.3980 -5.8919 -4.7491
-4.4554 -4.2421 -3.6096 -3.4878 -3.3976 -3.2893 -3.2028 -3.0608
-1.1945 -1.0510 -1.0014 -0.8280 -0.7644 -0.6548 -0.3845 -0.3062
-0.1826 -0.0978 -0.0058 0.0645 0.2268 0.3354 0.4511 1.0722
1.1498 1.2657 1.3170 1.4234 1.5109 1.6144 1.7057 1.8480
k = 0.5000 0.0000 0.1507 ( 9719 PWs) bands (ev):
-18.0810 -18.0537 -18.0009 -16.0134 -15.9109 -15.8937 -15.6413 -15.6276
-15.6157 -15.6115 -15.5997 -15.5670 -6.4520 -6.3981 -5.8913 -4.7493
-4.4550 -4.2426 -3.6096 -3.4880 -3.3973 -3.2902 -3.2020 -3.0609
-1.1947 -1.0510 -1.0013 -0.8279 -0.7644 -0.6548 -0.3851 -0.3064
-0.1826 -0.0973 -0.0054 0.0642 0.2271 0.3346 0.4520 1.0732
1.1487 1.2656 1.3168 1.4228 1.5113 1.6145 1.7059 1.8475
k =-0.5000 0.0000 0.1507 ( 9719 PWs) bands (ev):
-18.0810 -18.0537 -18.0009 -16.0134 -15.9111 -15.8935 -15.6406 -15.6274
-15.6186 -15.6089 -15.6007 -15.5667 -6.4519 -6.3982 -5.8913 -4.7491
-4.4553 -4.2423 -3.6100 -3.4879 -3.3971 -3.2895 -3.2028 -3.0607
-1.1945 -1.0511 -1.0014 -0.8279 -0.7646 -0.6547 -0.3844 -0.3068
-0.1824 -0.0979 -0.0055 0.0646 0.2269 0.3348 0.4518 1.0724
1.1494 1.2657 1.3169 1.4237 1.5106 1.6143 1.7058 1.8477
! total energy = -463.79589166 Ry
Harris-Foulkes estimate = -463.79589166 Ry
estimated scf accuracy < 3.8E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = -239.66672104 Ry
hartree contribution = 168.32448929 Ry
xc contribution = -126.75238928 Ry
ewald contribution = -265.70127063 Ry
convergence has been achieved in 13 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00036827 0.00002292 -0.00059820
atom 2 type 2 force = 0.00013705 0.00020556 0.00038929
atom 3 type 2 force = 0.00009817 -0.00015317 -0.00016344
atom 4 type 3 force = 0.00071556 0.00002817 -0.00137366
atom 5 type 3 force = 0.00022662 0.00033906 0.00068870
atom 6 type 3 force = 0.00019071 -0.00028185 -0.00040866
atom 7 type 1 force = 0.00033604 0.00002755 0.00006190
atom 8 type 1 force = -0.00030375 -0.00013590 -0.00032493
atom 9 type 1 force = -0.00014438 -0.00019788 -0.00001937
atom 10 type 1 force = -0.00019983 0.00016599 -0.00010529
atom 11 type 1 force = 0.00018213 -0.00023653 0.00007906
atom 12 type 1 force = -0.00080929 0.00045370 0.00115239
atom 13 type 1 force = 0.00060665 -0.00040630 0.00039096
atom 14 type 1 force = -0.00011932 0.00013773 -0.00021200
atom 15 type 1 force = -0.00058975 -0.00029335 0.00029344
atom 16 type 1 force = -0.00064759 0.00026839 -0.00041331
atom 17 type 1 force = 0.00030691 0.00002954 0.00004003
atom 18 type 1 force = -0.00035419 0.00002637 0.00052308
Total force = 0.002481 Total SCF correction = 0.000004
Writing output data file alpo4-154.0_0.save
init_run : 26.25s CPU 29.95s WALL ( 1 calls)
electrons : 703.87s CPU 883.12s WALL ( 1 calls)
forces : 11.24s CPU 15.92s WALL ( 1 calls)
Called by init_run:
wfcinit : 21.86s CPU 24.92s WALL ( 1 calls)
potinit : 0.80s CPU 0.86s WALL ( 1 calls)
Called by electrons:
c_bands : 571.02s CPU 720.39s WALL ( 13 calls)
sum_band : 104.28s CPU 127.95s WALL ( 13 calls)
v_of_rho : 3.04s CPU 3.64s WALL ( 14 calls)
newd : 26.68s CPU 32.12s WALL ( 14 calls)
mix_rho : 0.52s CPU 0.63s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 4.41s CPU 4.67s WALL ( 728 calls)
cegterg : 554.44s CPU 701.58s WALL ( 338 calls)
Called by *egterg:
h_psi : 420.10s CPU 522.77s WALL ( 1196 calls)
s_psi : 40.40s CPU 42.33s WALL ( 1196 calls)
g_psi : 3.46s CPU 3.58s WALL ( 832 calls)
cdiaghg : 12.32s CPU 12.98s WALL ( 1170 calls)
Called by h_psi:
add_vuspsi : 40.62s CPU 42.71s WALL ( 1196 calls)
General routines
calbec : 58.93s CPU 75.22s WALL ( 1560 calls)
fft : 3.46s CPU 8.48s WALL ( 231 calls)
ffts : 0.09s CPU 0.12s WALL ( 27 calls)
fftw : 315.38s CPU 414.00s WALL ( 117346 calls)
interpolate : 0.45s CPU 0.74s WALL ( 27 calls)
davcio : 0.05s CPU 2.03s WALL ( 1066 calls)
Parallel routines
fft_scatter : 74.75s CPU 165.11s WALL ( 117604 calls)
PWSCF : 12m21.62s CPU 15m29.43s WALL
This run was terminated on: 12:13:34 11Aug2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
--
******************************************************************************
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.riping.81 at gmail.com
******************************************************************************
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