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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:41
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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/pietro/espresso-svn/tempdir/ni.save/
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
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 105 34 13 1399 266 70
Max 106 35 14 1402 267 71
Sum 421 139 55 5601 1067 283
bravais-lattice index = 2
lattice parameter (alat) = 6.4800 a.u.
unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Noncollinear calculation without spin-orbit
celldm(1)= 6.480000 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 Ni read from file:
/home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 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 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 28
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143
Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.17Mb
Estimated total allocated dynamical RAM > 4.66Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000016 0.000000
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
Starting wfc are 12 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-08, avg # of iterations = 8.5
total cpu time spent up to now is 1.6 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
6.1940 6.2490 13.0855 13.0855 13.0855 13.8845 13.8845 13.8845
k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
6.3331 6.3881 13.0328 13.1263 13.1263 13.8270 13.9266 13.9266
k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
6.7445 6.7994 12.8812 13.2474 13.2474 13.6621 14.0519 14.0519
k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
7.4080 7.4610 12.6490 13.4100 13.4441 13.4441 14.0293 14.2559
k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
8.2799 8.3241 12.3641 13.1018 13.7082 13.7082 13.8314 14.4099
k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
9.2681 9.2810 12.0563 12.7697 13.7558 14.0244 14.0244 14.2771
k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
10.1075 10.1821 11.7569 12.4477 14.0367 14.3701 14.3701 14.4394
k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
10.5530 10.7632 11.4937 12.1655 14.7122 14.7122 14.9163 15.0412
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
10.6628 10.9709 11.2893 11.9468 15.0082 15.0082 15.1313 15.7954
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
10.6485 11.0003 11.1600 11.8087 15.1894 15.2118 15.2118 15.8557
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
10.6325 10.9961 11.1160 11.7617 15.2095 15.2847 15.2847 15.8766
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
6.1940 6.2490 13.0855 13.0855 13.0855 13.8845 13.8845 13.8845
k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
6.4711 6.5261 13.0039 13.1451 13.1617 13.7930 13.9473 13.9618
k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
7.2771 7.3296 12.7956 13.3155 13.3165 13.5587 14.0974 14.1282
k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
8.5258 8.5629 12.5522 13.2807 13.3358 13.5798 14.0185 14.0502
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
10.0065 10.0314 12.3831 13.0766 13.1171 13.7549 13.9042 13.9059
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
11.2280 11.4227 12.3832 12.7309 13.0473 13.2893 13.9230 14.2527
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
11.7636 12.2167 12.2709 12.6178 12.7245 13.2624 14.0968 14.5884
k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
11.5931 11.8607 12.1110 12.3392 13.1164 13.7574 14.4061 14.8789
k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
11.1506 11.4914 11.5573 12.1019 13.8648 14.5312 14.7765 15.1003
k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
10.7771 11.1478 11.2146 11.8570 14.7538 15.0868 15.2380 15.5154
k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
10.6325 10.9961 11.1160 11.7617 15.2095 15.2847 15.2847 15.8766
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
6.1940 6.2490 13.0855 13.0855 13.0855 13.8845 13.8845 13.8845
k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
6.6080 6.6627 12.9784 13.1771 13.1771 13.7618 13.9785 13.9785
k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
7.7827 7.8277 12.7706 13.3295 13.3295 13.5011 14.1065 14.1065
k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
9.3707 9.4154 12.8839 13.3007 13.3007 13.4544 14.0111 14.0111
k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
10.3085 10.6353 13.1696 13.1696 13.8417 13.8417 14.1475 14.3165
k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.4792 10.9302 13.1083 13.1083 13.7694 13.7694 15.1431 15.1431
Writing output data file ni.save
init_run : 0.23s CPU 0.29s WALL ( 1 calls)
electrons : 0.31s CPU 0.36s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.31s CPU 0.35s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.26s CPU 0.30s WALL ( 28 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.16s CPU 0.20s WALL ( 295 calls)
s_psi : 0.02s CPU 0.02s WALL ( 295 calls)
g_psi : 0.00s CPU 0.00s WALL ( 239 calls)
cdiaghg : 0.06s CPU 0.07s WALL ( 267 calls)
Called by h_psi:
h_psi:pot : 0.16s CPU 0.19s WALL ( 295 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 295 calls)
vloc_psi : 0.13s CPU 0.16s WALL ( 295 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 295 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 295 calls)
fft : 0.00s CPU 0.00s WALL ( 31 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.08s CPU 0.11s WALL ( 8200 calls)
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.05s CPU 0.05s WALL ( 8235 calls)
PWSCF : 1.48s CPU 1.72s WALL
This run was terminated on: 15: 9:43 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
