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Program PWSCF v.6.1 (svn rev. 13715) starts on 9Aug2017 at 15: 8:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
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
Atomic positions and unit cell read from directory:
./si.save/
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 583 583 199 9257 9257 1759
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.262000 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) = ( -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/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
./Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 64
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0312500
k( 4) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0312500
k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 7) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
k( 8) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0312500
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0312500
k( 10) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
k( 11) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0312500
k( 12) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0312500
k( 13) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0312500
k( 14) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0312500
k( 15) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0312500
k( 16) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0312500
k( 17) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 19) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0312500
k( 20) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0312500
k( 21) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500
k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 23) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500
k( 24) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0312500
k( 25) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500
k( 26) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500
k( 27) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0312500
k( 28) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0312500
k( 29) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0312500
k( 30) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0312500
k( 31) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0312500
k( 32) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0312500
k( 33) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 34) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0312500
k( 35) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 36) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 37) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0312500
k( 38) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 39) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0312500
k( 40) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 41) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0312500
k( 42) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0312500
k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0312500
k( 44) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0312500
k( 45) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0312500
k( 46) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0312500
k( 47) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0312500
k( 48) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0312500
k( 49) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0312500
k( 50) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0312500
k( 51) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 52) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 53) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0312500
k( 54) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0312500
k( 55) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0312500
k( 56) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 57) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0312500
k( 58) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0312500
k( 59) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0312500
k( 60) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0312500
k( 61) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0312500
k( 62) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0312500
k( 63) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0312500
k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0312500
Dense grid: 9257 G-vectors FFT dimensions: ( 30, 30, 30)
Estimated max dynamical RAM per process > 4.69 MB
The potential is recalculated from file :
./si.save/charge-density.dat
Starting wfc are 8 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-13, avg # of iterations = 21.9
total cpu time spent up to now is 8.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev):
-5.8814 6.0470 6.0470 6.0470 8.6048 8.6048 8.6048 9.3145
k =-0.2500 0.2500-0.2500 ( 1164 PWs) bands (ev):
-5.0806 2.1255 5.2877 5.2877 8.0287 9.5438 9.5438 12.8173
k =-0.5000 0.5000-0.5000 ( 1158 PWs) bands (ev):
-3.5360 -0.9288 4.8487 4.8487 7.5376 9.3798 9.3798 13.6049
k =-0.7500 0.7500-0.7500 ( 1164 PWs) bands (ev):
-5.0806 2.1255 5.2877 5.2877 8.0287 9.5438 9.5438 12.8173
k = 0.2500 0.2500 0.2500 ( 1164 PWs) bands (ev):
-5.0806 2.1255 5.2877 5.2877 8.0287 9.5438 9.5438 12.8173
k = 0.0000 0.5000 0.0000 ( 1174 PWs) bands (ev):
-4.7989 2.5537 4.1550 4.1550 7.1341 9.1298 11.7715 11.7715
k =-0.2500 0.7500-0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.5000 1.0000-0.5000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k = 0.5000 0.5000 0.5000 ( 1158 PWs) bands (ev):
-3.5360 -0.9288 4.8487 4.8487 7.5376 9.3798 9.3798 13.6049
k = 0.2500 0.7500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k = 0.0000 1.0000 0.0000 ( 1162 PWs) bands (ev):
-1.7346 -1.7346 3.1896 3.1896 6.7035 6.7035 16.0441 16.0441
k =-0.2500 1.2500-0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k = 0.7500 0.7500 0.7500 ( 1164 PWs) bands (ev):
-5.0806 2.1255 5.2877 5.2877 8.0287 9.5438 9.5438 12.8173
k = 0.5000 1.0000 0.5000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k = 0.2500 1.2500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k = 0.0000 1.5000 0.0000 ( 1174 PWs) bands (ev):
-4.7989 2.5537 4.1550 4.1550 7.1341 9.1298 11.7715 11.7715
k =-0.2500-0.2500 0.2500 ( 1164 PWs) bands (ev):
-5.0806 2.1255 5.2877 5.2877 8.0287 9.5438 9.5438 12.8173
k =-0.5000 0.0000 0.0000 ( 1174 PWs) bands (ev):
-4.7989 2.5537 4.1550 4.1550 7.1341 9.1298 11.7715 11.7715
k =-0.7500 0.2500-0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-1.0000 0.5000-0.5000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k = 0.0000 0.0000 0.5000 ( 1174 PWs) bands (ev):
-4.7989 2.5537 4.1550 4.1550 7.1341 9.1298 11.7715 11.7715
k =-0.2500 0.2500 0.2500 ( 1164 PWs) bands (ev):
-5.0806 2.1255 5.2877 5.2877 8.0287 9.5438 9.5438 12.8173
k =-0.5000 0.5000 0.0000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k =-0.7500 0.7500-0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k = 0.2500 0.2500 0.7500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k = 0.0000 0.5000 0.5000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k =-0.2500 0.7500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.5000 1.0000 0.0000 ( 1144 PWs) bands (ev):
-1.5644 -1.5644 2.1702 2.1702 10.2575 10.2575 11.0080 11.0080
k = 0.5000 0.5000 1.0000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k = 0.2500 0.7500 0.7500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k = 0.0000 1.0000 0.5000 ( 1144 PWs) bands (ev):
-1.5644 -1.5644 2.1702 2.1702 10.2575 10.2575 11.0080 11.0080
k =-0.2500 1.2500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.5000-0.5000 0.5000 ( 1158 PWs) bands (ev):
-3.5360 -0.9288 4.8487 4.8487 7.5376 9.3798 9.3798 13.6049
k =-0.7500-0.2500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-1.0000 0.0000 0.0000 ( 1162 PWs) bands (ev):
-1.7346 -1.7346 3.1896 3.1896 6.7035 6.7035 16.0441 16.0441
k =-1.2500 0.2500-0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.2500-0.2500 0.7500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.5000 0.0000 0.5000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k =-0.7500 0.2500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-1.0000 0.5000 0.0000 ( 1144 PWs) bands (ev):
-1.5644 -1.5644 2.1702 2.1702 10.2575 10.2575 11.0080 11.0080
k = 0.0000 0.0000 1.0000 ( 1162 PWs) bands (ev):
-1.7346 -1.7346 3.1896 3.1896 6.7035 6.7035 16.0441 16.0441
k =-0.2500 0.2500 0.7500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.5000 0.5000 0.5000 ( 1158 PWs) bands (ev):
-3.5360 -0.9288 4.8487 4.8487 7.5376 9.3798 9.3798 13.6049
k =-0.7500 0.7500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k = 0.2500 0.2500 1.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k = 0.0000 0.5000 1.0000 ( 1144 PWs) bands (ev):
-1.5644 -1.5644 2.1702 2.1702 10.2575 10.2575 11.0080 11.0080
k =-0.2500 0.7500 0.7500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.5000 1.0000 0.5000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k =-0.7500-0.7500 0.7500 ( 1164 PWs) bands (ev):
-5.0806 2.1255 5.2877 5.2877 8.0287 9.5438 9.5438 12.8173
k =-1.0000-0.5000 0.5000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k =-1.2500-0.2500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-1.5000 0.0000 0.0000 ( 1174 PWs) bands (ev):
-4.7989 2.5537 4.1550 4.1550 7.1341 9.1298 11.7715 11.7715
k =-0.5000-0.5000 1.0000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k =-0.7500-0.2500 0.7500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-1.0000 0.0000 0.5000 ( 1144 PWs) bands (ev):
-1.5644 -1.5644 2.1702 2.1702 10.2575 10.2575 11.0080 11.0080
k =-1.2500 0.2500 0.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.2500-0.2500 1.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.5000 0.0000 1.0000 ( 1144 PWs) bands (ev):
-1.5644 -1.5644 2.1702 2.1702 10.2575 10.2575 11.0080 11.0080
k =-0.7500 0.2500 0.7500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-1.0000 0.5000 0.5000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k = 0.0000 0.0000 1.5000 ( 1174 PWs) bands (ev):
-4.7989 2.5537 4.1550 4.1550 7.1341 9.1298 11.7715 11.7715
k =-0.2500 0.2500 1.2500 ( 1156 PWs) bands (ev):
-3.1562 -0.3137 2.4978 3.8393 7.5206 10.4408 11.7235 11.9442
k =-0.5000 0.5000 1.0000 ( 1159 PWs) bands (ev):
-3.8330 0.5907 2.2735 4.7192 8.4597 10.8212 11.1070 12.0973
k =-0.7500 0.7500 0.7500 ( 1164 PWs) bands (ev):
-5.0806 2.1255 5.2877 5.2877 8.0287 9.5438 9.5438 12.8173
highest occupied, lowest unoccupied level (ev): 6.0470 6.7035
Writing output data file si.save
init_run : 0.04s CPU 0.05s WALL ( 1 calls)
electrons : 8.13s CPU 8.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 8.12s CPU 8.16s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 64 calls)
cegterg : 7.68s CPU 7.70s WALL ( 89 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.68s CPU 6.71s WALL ( 1554 calls)
g_psi : 0.02s CPU 0.03s WALL ( 1401 calls)
cdiaghg : 0.15s CPU 0.17s WALL ( 1465 calls)
Called by h_psi:
h_psi:pot : 6.66s CPU 6.69s WALL ( 1554 calls)
h_psi:calbec : 0.11s CPU 0.12s WALL ( 1554 calls)
vloc_psi : 6.49s CPU 6.48s WALL ( 1554 calls)
add_vuspsi : 0.06s CPU 0.09s WALL ( 1554 calls)
General routines
calbec : 0.10s CPU 0.12s WALL ( 1554 calls)
fft : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 6.19s CPU 6.17s WALL ( 18072 calls)
davcio : 0.01s CPU 0.01s WALL ( 128 calls)
Parallel routines
fft_scatt_xy : 0.46s CPU 0.43s WALL ( 18076 calls)
fft_scatt_yz : 0.24s CPU 0.24s WALL ( 18076 calls)
PWSCF : 8.21s CPU 8.26s WALL
This run was terminated on: 15: 8:24 9Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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