[Pw_forum] question about the warning of symmetry operation not allowed
Shaorui Sun
sunsr at ihep.ac.cn
Fri Mar 4 03:23:36 CET 2005
Dear all:
When I calculate the Ge with zincblende structure, I find a series of warnings in the output file.
the input file for the pw.x is as follows:
&control
calculation='scf',
restart_mode='from_scratch',
prefix='Ge-G'
pseudo_dir = '/home/wien2k/pw/pseudo/',
outdir='/biology/wien2k/pwwork/Ge/temp/'
/
&system
ibrav = 2, celldm(1) =10.692, nat= 2, ntyp= 1,
ecutwfc = 80.0
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Ge 72.61 Ge.pw91-n-van.UPF
ATOMIC_POSITIONS
Ge 0.00 0.00 0.00
Ge 0.25 0.25 0.25
K_POINTS automatic
8 8 8 1 1 1
-------------------------------------------------
while the output file is as follows:
Program PWSCF v.2.0.4 starts ...
Today is 3Mar2005 at 16: 5:46
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
warning:symmetry operation # 5 not allowed fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 6 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 7 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 9 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 10 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 11 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 12 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 13 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 14 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 25 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 26 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 27 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 28 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 41 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 42 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 43 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 44 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 45 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 46 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 47 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 48 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
bravais-lattice index = 2
lattice parameter (a_0) = 10.6920 a.u.
unit-cell volume = 305.5743 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW GGX GGC (1422)
iswitch = 0
celldm(1)= 10.692000 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 a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Ge (US) zval = 14.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 873 points
The pseudopotential has 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 = 1.000 1.000 1.000
1.000 1.000
atomic species valence mass pseudopotential
Ge 14.00 72.61000 Ge( 1.00)
24 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ge tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 60
cart. coord. in units 2pi/a_0
k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375
k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375
k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375
k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375
k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375
k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375
k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375
k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375
k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750
k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750
k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750
k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750
k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750
k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750
k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375
k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750
k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750
k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750
k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750
k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750
k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375
k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750
k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750
k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750
k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750
k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375
k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750
k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750
k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375
k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750
k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375
k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375
k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375
k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375
k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375
k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375
k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375
k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750
k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750
k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750
k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750
k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375
k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750
k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750
k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750
k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375
k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750
k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375
k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375
k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375
k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375
k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375
k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750
k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750
k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375
k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375
G cutoff = 926.6338 ( 29603 G-vectors) FFT grid: ( 45, 45, 45)
nbndx = 56 nbnd = 14 natomwfc = 18 npwx = 3711
nelec = 28.00 nkb = 36 ngl = 311
warning: negative or imaginary core charge -0.000004 0.000000
Initial potential from superposition of free atoms
Starting wfc are atomic
total cpu time spent up to now is 41.67 secs
iteration # 1 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 1.00E-02, avg # of iterations = 1.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization (with overlap)
ethr = 9.45E-04, avg # of iterations = 1.8
total energy = -419.59403704 ryd
estimated scf accuracy < 0.02999267 ryd
total cpu time spent up to now is 214.80 secs
iteration # 2 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 1.07E-04, avg # of iterations = 1.6
total energy = -419.59511696 ryd
estimated scf accuracy < 0.00248893 ryd
total cpu time spent up to now is 296.79 secs
iteration # 3 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 8.89E-06, avg # of iterations = 2.9
total energy = -419.59548667 ryd
estimated scf accuracy < 0.00011157 ryd
total cpu time spent up to now is 389.50 secs
iteration # 4 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 3.98E-07, avg # of iterations = 2.7
total energy = -419.59550876 ryd
estimated scf accuracy < 0.00000901 ryd
total cpu time spent up to now is 483.02 secs
iteration # 5 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 3.22E-08, avg # of iterations = 3.1
total energy = -419.59551151 ryd
estimated scf accuracy < 0.00000115 ryd
total cpu time spent up to now is 604.73 secs
iteration # 6 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 4.09E-09, avg # of iterations = 2.2
total energy = -419.59551173 ryd
estimated scf accuracy < 0.00000051 ryd
total cpu time spent up to now is 707.48 secs
iteration # 7 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 1.82E-09, avg # of iterations = 3.3
total energy = -419.59551193 ryd
estimated scf accuracy < 0.00000005 ryd
total cpu time spent up to now is 819.04 secs
iteration # 8 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 1.80E-10, avg # of iterations = 2.9
total energy = -419.59551194 ryd
estimated scf accuracy < 0.00000001 ryd
total cpu time spent up to now is 927.55 secs
iteration # 9 ecut= 80.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 4.62E-11, avg # of iterations = 3.1
k =-0.0625 0.0625 0.0625 ( 3707 PWs) bands (ev):
-16.5356 -16.5356 -16.5324 -16.4936 -16.4936 -16.2912 -16.2912 -16.2876
-16.2699 -16.2699 -4.3936 7.1827 8.2453 8.2453
k =-0.1875 0.1875-0.0625 ( 3696 PWs) bands (ev):
-16.5466 -16.5410 -16.5302 -16.4838 -16.4773 -16.3093 -16.3023 -16.2824
-16.2684 -16.2561 -4.1413 5.4360 7.3292 8.0811
k =-0.3125 0.3125-0.1875 ( 3695 PWs) bands (ev):
-16.5557 -16.5519 -16.5213 -16.4688 -16.4596 -16.3232 -16.3136 -16.2945
-16.2554 -16.2472 -3.5366 3.2251 6.7260 7.5367
k =-0.4375 0.4375-0.3125 ( 3703 PWs) bands (ev):
-16.5590 -16.5589 -16.5128 -16.4585 -16.4515 -16.3274 -16.3190 -16.3083
-16.2463 -16.2440 -2.7163 1.4096 6.4396 7.0729
k = 0.4375-0.4375 0.5625 ( 3698 PWs) bands (ev):
-16.5617 -16.5580 -16.5108 -16.4532 -16.4526 -16.3259 -16.3231 -16.3108
-16.2457 -16.2422 -2.3344 0.7727 6.4601 6.8408
k = 0.3125-0.3125 0.4375 ( 3694 PWs) bands (ev):
-16.5602 -16.5545 -16.5166 -16.4607 -16.4527 -16.3310 -16.3152 -16.3022
-16.2507 -16.2434 -2.9920 1.9370 6.7642 6.8897
k = 0.1875-0.1875 0.3125 ( 3691 PWs) bands (ev):
-16.5533 -16.5478 -16.5259 -16.4738 -16.4635 -16.3249 -16.3038 -16.2910
-16.2593 -16.2501 -3.7727 3.9444 7.2240 7.2960
k = 0.0625-0.0625 0.1875 ( 3697 PWs) bands (ev):
-16.5414 -16.5379 -16.5333 -16.4899 -16.4819 -16.3091 -16.2888 -16.2840
-16.2719 -16.2608 -4.2667 6.2044 7.7754 7.8583
k =-0.0625 0.3125 0.0625 ( 3684 PWs) bands (ev):
-16.5470 -16.5424 -16.5357 -16.4820 -16.4634 -16.3324 -16.2900 -16.2771
-16.2706 -16.2554 -4.0140 5.1278 7.1687 7.1713
k =-0.1875 0.4375-0.0625 ( 3685 PWs) bands (ev):
-16.5577 -16.5517 -16.5258 -16.4681 -16.4429 -16.3535 -16.3042 -16.2827
-16.2583 -16.2460 -3.5214 3.6058 6.1067 6.8945
k =-0.3125 0.5625-0.1875 ( 3695 PWs) bands (ev):
-16.5690 -16.5591 -16.5075 -16.4532 -16.4317 -16.3611 -16.3197 -16.3036
-16.2458 -16.2347 -2.7408 1.8604 5.4794 6.4857
k = 0.5625-0.3125 0.6875 ( 3690 PWs) bands (ev):
-16.5740 -16.5629 -16.4947 -16.4422 -16.4351 -16.3515 -16.3350 -16.3182
-16.2396 -16.2294 -2.0764 0.7662 5.1485 6.3959
k = 0.4375-0.1875 0.5625 ( 3691 PWs) bands (ev):
-16.5708 -16.5636 -16.4966 -16.4520 -16.4333 -16.3508 -16.3239 -16.3206
-16.2391 -16.2334 -2.4703 1.3833 5.1221 6.6805
k = 0.3125-0.0625 0.4375 ( 3691 PWs) bands (ev):
-16.5616 -16.5583 -16.5125 -16.4652 -16.4428 -16.3463 -16.3145 -16.2968
-16.2502 -16.2408 -3.2916 2.9935 5.5393 7.2067
k = 0.1875 0.0625 0.3125 ( 3689 PWs) bands (ev):
-16.5523 -16.5458 -16.5282 -16.4777 -16.4628 -16.3288 -16.3015 -16.2811
-16.2661 -16.2503 -3.8920 4.5310 6.7066 7.6008
k =-0.0625 0.5625 0.0625 ( 3678 PWs) bands (ev):
-16.5577 -16.5546 -16.5320 -16.4545 -16.4165 -16.3861 -16.3136 -16.2712
-16.2528 -16.2483 -3.1414 2.9594 5.9667 6.0960
k =-0.1875 0.6875-0.0625 ( 3687 PWs) bands (ev):
-16.5683 -16.5630 -16.5116 -16.4364 -16.4070 -16.3958 -16.3321 -16.2933
-16.2405 -16.2350 -2.4371 1.7385 5.1784 5.7401
k = 0.6875-0.1875 0.8125 ( 3689 PWs) bands (ev):
-16.5806 -16.5672 -16.4863 -16.4196 -16.4075 -16.3916 -16.3525 -16.3196
-16.2340 -16.2214 -1.6270 0.6291 4.3591 5.7015
k = 0.5625-0.0625 0.6875 ( 3689 PWs) bands (ev):
-16.5827 -16.5689 -16.4783 -16.4245 -16.4072 -16.3790 -16.3608 -16.3275
-16.2318 -16.2198 -1.7053 0.7302 4.0426 6.0477
k = 0.4375 0.0625 0.5625 ( 3695 PWs) bands (ev):
-16.5731 -16.5664 -16.4909 -16.4513 -16.4240 -16.3609 -16.3279 -16.3227
-16.2352 -16.2317 -2.5202 1.7120 4.5916 6.6421
k = 0.3125 0.1875 0.4375 ( 3695 PWs) bands (ev):
-16.5616 -16.5554 -16.5151 -16.4635 -16.4476 -16.3399 -16.3135 -16.2986
-16.2514 -16.2417 -3.1893 2.5215 6.1194 7.0872
k =-0.0625 0.8125 0.0625 ( 3688 PWs) bands (ev):
-16.5669 -16.5645 -16.5083 -16.4415 -16.4156 -16.3649 -16.3508 -16.2968
-16.2366 -16.2344 -1.8125 0.8754 5.2570 5.4514
k = 0.8125-0.0625 0.9375 ( 3692 PWs) bands (ev):
-16.5744 -16.5692 -16.4813 -16.4558 -16.3948 -16.3727 -16.3494 -16.3244
-16.2308 -16.2261 -0.9622 -0.0870 4.7462 5.2280
k = 0.6875 0.0625 0.8125 ( 3697 PWs) bands (ev):
-16.5833 -16.5694 -16.4767 -16.4196 -16.4002 -16.3813 -16.3713 -16.3283
-16.2308 -16.2182 -1.1043 0.1085 4.0831 5.5507
k = 0.5625 0.1875 0.6875 ( 3686 PWs) bands (ev):
-16.5797 -16.5665 -16.4847 -16.4319 -16.4209 -16.3669 -16.3490 -16.3237
-16.2348 -16.2231 -1.8313 0.6981 4.4695 6.1634
k = 0.4375 0.3125 0.5625 ( 3702 PWs) bands (ev):
-16.5665 -16.5597 -16.5048 -16.4528 -16.4450 -16.3370 -16.3232 -16.3139
-16.2438 -16.2374 -2.3937 1.0064 5.8684 6.7447
k =-0.0625-0.9375 0.0625 ( 3692 PWs) bands (ev):
-16.5690 -16.5667 -16.4898 -16.4667 -16.3939 -16.3720 -16.3401 -16.3166
-16.2329 -16.2309 -0.9975 -0.0947 5.1128 5.3193
k =-0.1875-0.8125-0.0625 ( 3691 PWs) bands (ev):
-16.5722 -16.5670 -16.4981 -16.4327 -16.4163 -16.3719 -16.3516 -16.3070
-16.2342 -16.2293 -1.7406 0.8101 4.8930 5.3982
k =-0.3125-0.6875-0.1875 ( 3690 PWs) bands (ev):
-16.5757 -16.5634 -16.4977 -16.4379 -16.4146 -16.3822 -16.3342 -16.3101
-16.2395 -16.2273 -2.2085 1.2336 4.8580 6.0102
k =-0.0625-0.6875 0.0625 ( 3689 PWs) bands (ev):
-16.5629 -16.5603 -16.5226 -16.4360 -16.4143 -16.3907 -16.3311 -16.2811
-16.2436 -16.2408 -2.5306 1.8993 5.5432 5.7125
k =-0.1875-0.5625-0.0625 ( 3680 PWs) bands (ev):
-16.5631 -16.5578 -16.5207 -16.4541 -16.4203 -16.3798 -16.3156 -16.2854
-16.2489 -16.2412 -3.0341 2.6740 5.5887 6.2481
k =-0.0625-0.4375 0.0625 ( 3677 PWs) bands (ev):
-16.5522 -16.5483 -16.5362 -16.4701 -16.4411 -16.3585 -16.2994 -16.2705
-16.2627 -16.2530 -3.6377 4.0400 6.5173 6.5896
k =-0.1875 0.1875 0.1875 ( 3689 PWs) bands (ev):
-16.5466 -16.5466 -16.5277 -16.4767 -16.4767 -16.3064 -16.3064 -16.2930
-16.2579 -16.2579 -4.0179 4.7546 7.7280 7.7280
k =-0.3125 0.3125 0.0625 ( 3699 PWs) bands (ev):
-16.5570 -16.5517 -16.5199 -16.4720 -16.4567 -16.3280 -16.3152 -16.2871
-16.2594 -16.2450 -3.6498 3.7720 6.1060 7.7112
k =-0.4375 0.4375-0.0625 ( 3696 PWs) bands (ev):
-16.5662 -16.5639 -16.5002 -16.4610 -16.4364 -16.3450 -16.3249 -16.3106
-16.2408 -16.2376 -2.9544 2.3466 5.0111 7.1562
k = 0.4375-0.4375 0.8125 ( 3687 PWs) bands (ev):
-16.5755 -16.5649 -16.4897 -16.4441 -16.4300 -16.3470 -16.3437 -16.3228
-16.2366 -16.2284 -2.1513 0.9826 4.7615 6.5920
k = 0.3125-0.3125 0.6875 ( 3688 PWs) bands (ev):
-16.5756 -16.5616 -16.4976 -16.4388 -16.4277 -16.3662 -16.3343 -16.3121
-16.2412 -16.2274 -2.1340 0.9527 5.0286 6.2676
k = 0.1875-0.1875 0.5625 ( 3686 PWs) bands (ev):
-16.5670 -16.5558 -16.5169 -16.4536 -16.4256 -16.3724 -16.3170 -16.2907
-16.2503 -16.2370 -2.9340 2.3391 5.6747 6.2645
k =-0.1875 0.4375 0.1875 ( 3697 PWs) bands (ev):
-16.5602 -16.5510 -16.5229 -16.4662 -16.4459 -16.3480 -16.3067 -16.2885
-16.2569 -16.2437 -3.4093 3.1356 6.4697 6.7136
k =-0.3125 0.5625 0.0625 ( 3692 PWs) bands (ev):
-16.5675 -16.5635 -16.5051 -16.4537 -16.4242 -16.3699 -16.3190 -16.3051
-16.2414 -16.2362 -2.8239 2.2215 5.0690 6.4817
k = 0.5625-0.3125 0.9375 ( 3689 PWs) bands (ev):
-16.5784 -16.5699 -16.4817 -16.4363 -16.4076 -16.3827 -16.3426 -16.3261
-16.2316 -16.2247 -2.0052 1.0970 4.3159 5.9304
k = 0.4375-0.1875 0.8125 ( 3692 PWs) bands (ev):
-16.5816 -16.5702 -16.4771 -16.4245 -16.4049 -16.3877 -16.3544 -16.3283
-16.2311 -16.2205 -1.5740 0.5445 4.2822 5.6293
k = 0.3125-0.0625 0.6875 ( 3696 PWs) bands (ev):
-16.5732 -16.5679 -16.4955 -16.4374 -16.4041 -16.3938 -16.3343 -16.3116
-16.2348 -16.2299 -2.2571 1.4518 4.7222 5.8006
k =-0.1875 0.6875 0.1875 ( 3691 PWs) bands (ev):
-16.5730 -16.5609 -16.5074 -16.4367 -16.4066 -16.3945 -16.3328 -16.2985
-16.2424 -16.2301 -2.3569 1.5417 5.0205 5.9092
k = 0.6875-0.1875 1.0625 ( 3695 PWs) bands (ev):
-16.5773 -16.5717 -16.4825 -16.4197 -16.4173 -16.3815 -16.3536 -16.3223
-16.2297 -16.2244 -1.6074 0.6788 4.5095 5.2783
k = 0.5625-0.0625 0.9375 ( 3696 PWs) bands (ev):
-16.5820 -16.5774 -16.4551 -16.4262 -16.4008 -16.3792 -16.3700 -16.3455
-16.2235 -16.2191 -0.8685 -0.0744 4.2427 4.8089
k = 0.4375 0.0625 0.8125 ( 3698 PWs) bands (ev):
-16.5813 -16.5741 -16.4695 -16.4194 -16.4056 -16.3884 -16.3600 -16.3340
-16.2271 -16.2205 -1.4349 0.4947 4.2043 5.2671
k =-0.1875-1.0625 0.1875 ( 3697 PWs) bands (ev):
-16.5798 -16.5673 -16.4824 -16.4396 -16.3964 -16.3721 -16.3640 -16.3237
-16.2325 -16.2212 -1.0061 -0.0218 4.3304 5.5408
k =-0.3125-0.9375 0.0625 ( 3696 PWs) bands (ev):
-16.5793 -16.5739 -16.4674 -16.4396 -16.3972 -16.3746 -16.3621 -16.3363
-16.2266 -16.2216 -0.9089 -0.0784 4.4212 4.9864
k =-0.1875-0.8125 0.1875 ( 3690 PWs) bands (ev):
-16.5775 -16.5650 -16.4948 -16.4220 -16.4170 -16.3810 -16.3518 -16.3109
-16.2360 -16.2244 -1.6956 0.7390 4.5633 5.6649
k =-0.3125 0.3125 0.3125 ( 3687 PWs) bands (ev):
-16.5543 -16.5543 -16.5210 -16.4623 -16.4623 -16.3172 -16.3172 -16.3009
-16.2500 -16.2500 -3.3142 2.5605 7.2390 7.2390
k =-0.4375 0.4375 0.1875 ( 3694 PWs) bands (ev):
-16.5632 -16.5619 -16.5055 -16.4602 -16.4432 -16.3374 -16.3211 -16.3105
-16.2432 -16.2402 -2.8706 1.9207 5.6168 7.1317
k = 0.4375-0.4375 1.0625 ( 3698 PWs) bands (ev):
-16.5790 -16.5671 -16.4835 -16.4405 -16.4184 -16.3588 -16.3515 -16.3250
-16.2337 -16.2247 -2.1392 1.2064 4.2347 6.5300
k = 0.3125-0.3125 0.9375 ( 3700 PWs) bands (ev):
-16.5845 -16.5678 -16.4799 -16.4049 -16.4044 -16.3944 -16.3682 -16.3259
-16.2324 -16.2174 -1.3908 0.3916 3.9546 5.9614
k =-0.3125 0.5625 0.3125 ( 3711 PWs) bands (ev):
-16.5681 -16.5573 -16.5082 -16.4527 -16.4408 -16.3483 -16.3212 -16.3054
-16.2472 -16.2355 -2.5877 1.3973 5.8830 6.5513
k = 0.5625-0.3125 1.1875 ( 3681 PWs) bands (ev):
-16.5773 -16.5666 -16.4874 -16.4389 -16.4200 -16.3695 -16.3388 -16.3223
-16.2355 -16.2257 -2.0189 0.9229 4.6669 6.0921
k = 0.4375-0.1875 1.0625 ( 3698 PWs) bands (ev):
-16.5837 -16.5727 -16.4688 -16.4125 -16.4024 -16.3902 -16.3688 -16.3343
-16.2280 -16.2180 -1.2553 0.2910 4.0458 5.3913
k =-0.3125-1.1875 0.3125 ( 3689 PWs) bands (ev):
-16.5814 -16.5655 -16.4871 -16.4213 -16.4150 -16.3823 -16.3514 -16.3200
-16.2356 -16.2210 -1.6941 0.6071 4.3444 6.0658
k =-0.4375 0.4375 0.4375 ( 3711 PWs) bands (ev):
-16.5571 -16.5571 -16.5162 -16.4560 -16.4560 -16.3212 -16.3212 -16.3066
-16.2468 -16.2468 -2.5214 0.9971 6.9728 6.9728
k = 0.4375-0.4375 1.3125 ( 3691 PWs) bands (ev):
-16.5691 -16.5612 -16.5002 -16.4486 -16.4436 -16.3335 -16.3330 -16.3178
-16.2413 -16.2349 -2.2064 0.7810 5.5761 6.7036
! total energy = -419.59551195 ryd
estimated scf accuracy < 0.00000000 ryd
band energy sum = -22.52281469 ryd
one-electron contribution = -291.63282858 ryd
hartree contribution = 171.30574666 ryd
xc contribution = -101.77265438 ryd
ewald contribution = -197.49577566 ryd
convergence has been achieved
Writing file Ge-G.pun for program phonon
PWSCF : 17m22.35s CPU time
init_run : 41.61s CPU
electrons : 1000.56s CPU
electrons : 1000.56s CPU
c_bands : 826.08s CPU ( 10 calls, 82.608 s avg)
sum_band : 157.67s CPU ( 10 calls, 15.767 s avg)
v_of_rho : 8.49s CPU ( 20 calls, 0.425 s avg)
newd : 8.46s CPU ( 10 calls, 0.846 s avg)
mix_rho : 1.05s CPU ( 10 calls, 0.105 s avg)
c_bands : 826.08s CPU ( 10 calls, 82.608 s avg)
init_us_2 : 11.18s CPU ( 1260 calls, 0.009 s avg)
cegterg : 810.83s CPU ( 600 calls, 1.351 s avg)
sum_band : 157.67s CPU ( 10 calls, 15.767 s avg)
sumbec : 0.01s CPU ( 600 calls, 0.000 s avg)
addusdens : 7.45s CPU ( 10 calls, 0.745 s avg)
wfcrot : 37.11s CPU ( 60 calls, 0.618 s avg)
cegterg : 810.83s CPU ( 600 calls, 1.351 s avg)
h_psi : 786.90s CPU ( 2155 calls, 0.365 s avg)
g_psi : 1.99s CPU ( 1495 calls, 0.001 s avg)
overlap : 11.27s CPU ( 1495 calls, 0.008 s avg)
cdiaghg : 2.46s CPU ( 1555 calls, 0.002 s avg)
update : 11.07s CPU ( 1495 calls, 0.007 s avg)
last : 3.74s CPU ( 600 calls, 0.006 s avg)
h_psi : 786.90s CPU ( 2155 calls, 0.365 s avg)
init : 2.23s CPU ( 2155 calls, 0.001 s avg)
firstfft : 358.10s CPU ( 23136 calls, 0.015 s avg)
secondfft : 361.39s CPU ( 23136 calls, 0.016 s avg)
add_vuspsi : 11.90s CPU ( 2155 calls, 0.006 s avg)
s_psi : 11.78s CPU ( 2155 calls, 0.005 s avg)
General routines
ccalbec : 12.36s CPU ( 2755 calls, 0.004 s avg)
cft3 : 5.75s CPU ( 259 calls, 0.022 s avg)
cft3s : 790.87s CPU ( 54672 calls, 0.014 s avg)
davcio : 3.92s CPU ( 1860 calls, 0.002 s avg)
---------------------------------------------------------------------
Are the warnings at the beginning of the output file fatal for the computation, and how can I solve it ?
Best Regards!
S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn
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