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quantum-espresso/test-suite/pw_scf/benchmark.out.git.inp=scf-1.in

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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:44
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
Serial version
Reading input from scf-1.in
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:
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (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 = 12.0000 Ry
charge density cutoff = 48.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.200000 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:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/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 28.08600 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= 21
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0952381
k( 2) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0952381
k( 3) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0952381
k( 4) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0952381
k( 5) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0952381
k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0952381
k( 7) = ( 1.0000000 0.0500000 0.0500000), wk = 0.0952381
k( 8) = ( 1.0000000 0.1000000 0.1000000), wk = 0.0952381
k( 9) = ( 1.0000000 0.1500000 0.1500000), wk = 0.0952381
k( 10) = ( 1.0000000 0.2000000 0.2000000), wk = 0.0952381
k( 11) = ( 1.0000000 0.2500000 0.2500000), wk = 0.0952381
k( 12) = ( 0.9000000 0.3000000 0.3000000), wk = 0.0952381
k( 13) = ( 0.8000000 0.3500000 0.3500000), wk = 0.0952381
k( 14) = ( 0.7000000 0.4000000 0.4000000), wk = 0.0952381
k( 15) = ( 0.6000000 0.4500000 0.4500000), wk = 0.0952381
k( 16) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0952381
k( 17) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0952381
k( 18) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0952381
k( 19) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0952381
k( 20) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0952381
k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0952381
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.79 MB
The potential is recalculated from file :
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
Starting wfc are 8 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 12.2
total cpu time spent up to now is 0.4 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
-5.6687 6.3360 6.3360 6.3360 8.8977 8.8977 8.8977 9.8994
k = 0.2000 0.0000 0.0000 ( 173 PWs) bands (ev):
-5.5035 5.4454 5.7234 5.7234 8.5043 9.7229 9.7229 10.6608
k = 0.4000 0.0000 0.0000 ( 182 PWs) bands (ev):
-4.9866 3.7828 4.7737 4.7737 7.7521 10.2158 11.2953 11.2953
k = 0.6000 0.0000 0.0000 ( 186 PWs) bands (ev):
-4.1136 1.9721 4.0067 4.0067 7.1390 8.7032 13.0662 13.0662
k = 0.8000 0.0000 0.0000 ( 194 PWs) bands (ev):
-2.9485 0.1736 3.5278 3.5278 6.8246 7.5723 14.9321 14.9321
k = 1.0000 0.0000 0.0000 ( 190 PWs) bands (ev):
-1.4850 -1.4850 3.3662 3.3662 6.9634 6.9634 16.4944 16.4944
k = 1.0000 0.0500 0.0500 ( 190 PWs) bands (ev):
-1.4923 -1.4612 3.2169 3.3843 6.9843 7.1849 16.2778 16.3621
k = 1.0000 0.1000 0.1000 ( 192 PWs) bands (ev):
-1.5207 -1.3958 2.8622 3.4386 7.0440 7.7574 15.7717 16.0203
k = 1.0000 0.1500 0.1500 ( 188 PWs) bands (ev):
-1.5798 -1.2602 2.4549 3.5283 7.1511 8.5465 15.1579 15.5735
k = 1.0000 0.2000 0.2000 ( 188 PWs) bands (ev):
-1.6804 -1.1105 2.0973 3.6521 7.2847 9.4656 14.5296 15.0768
k = 1.0000 0.2500 0.2500 ( 186 PWs) bands (ev):
-1.8691 -0.8929 1.8512 3.8081 7.4704 10.4622 13.8961 14.4265
k = 0.9000 0.3000 0.3000 ( 185 PWs) bands (ev):
-2.2719 -0.5830 1.9303 4.0284 7.7398 11.5404 12.8398 12.9952
k = 0.8000 0.3500 0.3500 ( 182 PWs) bands (ev):
-2.6934 -0.5107 2.5730 4.3285 8.1281 11.4263 11.6625 12.8909
k = 0.7000 0.4000 0.4000 ( 182 PWs) bands (ev):
-3.0177 -0.6089 3.5481 4.6665 8.5204 10.1860 10.6575 14.0689
k = 0.6000 0.4500 0.4500 ( 182 PWs) bands (ev):
-3.2069 -0.7161 4.5528 4.9555 8.3606 9.6341 9.9523 14.1718
k = 0.5000 0.5000 0.5000 ( 180 PWs) bands (ev):
-3.2602 -0.7570 5.0794 5.0794 7.9254 9.6978 9.6978 13.8859
k = 0.4000 0.4000 0.4000 ( 183 PWs) bands (ev):
-3.7594 -0.0186 5.1539 5.1539 8.0020 9.7831 9.7831 14.0013
k = 0.3000 0.3000 0.3000 ( 186 PWs) bands (ev):
-4.5385 1.4884 5.3733 5.3733 8.2161 9.9000 9.9000 13.9086
k = 0.2000 0.2000 0.2000 ( 178 PWs) bands (ev):
-5.1604 3.3112 5.7239 5.7239 8.5984 9.7278 9.7278 12.4378
k = 0.1000 0.1000 0.1000 ( 172 PWs) bands (ev):
-5.5450 5.1930 6.1230 6.1230 8.9569 9.2022 9.2022 10.7501
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
-5.6687 6.3360 6.3360 6.3360 8.8977 8.8977 8.8977 9.8994
Writing output data file pwscf.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.27s CPU 0.27s 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 : 0.27s CPU 0.27s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 21 calls)
cegterg : 0.26s CPU 0.25s WALL ( 21 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.17s CPU 0.15s WALL ( 299 calls)
g_psi : 0.00s CPU 0.00s WALL ( 257 calls)
cdiaghg : 0.05s CPU 0.06s WALL ( 278 calls)
Called by h_psi:
h_psi:pot : 0.16s CPU 0.15s WALL ( 299 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 299 calls)
vloc_psi : 0.14s CPU 0.14s WALL ( 299 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 299 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 299 calls)
fft : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.13s CPU 0.12s WALL ( 3250 calls)
davcio : 0.00s CPU 0.00s WALL ( 42 calls)
PWSCF : 0.54s CPU 0.54s WALL
This run was terminated on: 10:15:45 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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