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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:29
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 noncolin-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/
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 307 155 55 3367 1205 249
bravais-lattice index = 3
lattice parameter (alat) = 5.2170 a.u.
unit-cell volume = 70.9958 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 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 0.500000 0.500000 )
a(2) = ( -0.500000 0.500000 0.500000 )
a(3) = ( -0.500000 -0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 1.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 -1.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 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
Fe 8.00 55.84700 Fe( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 14 (tetrahedron method)
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778
k( 2) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.1111111
k( 3) = ( 0.0000000 -0.3333333 0.5000000), wk = 0.1111111
k( 4) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0370370
k( 5) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.1111111
k( 6) = ( -0.1666667 0.6666667 -0.3333333), wk = 0.1111111
k( 7) = ( -0.3333333 0.3333333 0.1666667), wk = 0.1111111
k( 8) = ( 0.5000000 -0.5000000 0.1666667), wk = 0.0555556
k( 9) = ( 0.5000000 -0.6666667 0.3333333), wk = 0.1111111
k( 10) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0277778
k( 11) = ( 0.0000000 -0.1666667 0.6666667), wk = 0.1111111
k( 12) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0370370
k( 13) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0092593
k( 14) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0277778
Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 13.90 MB
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000013 0.000000
The potential is recalculated from file :
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
Starting wfc are 12 randomized atomic wfcs + 4 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 15.7
total cpu time spent up to now is 1.8 secs
End of band structure calculation
k = 0.0000 0.0000 0.1667 ( 148 PWs) bands (ev):
6.0457 6.8219 11.7338 11.7338 11.9057 13.2007 13.6189 14.7118
14.7118 14.9315 16.1886 16.7144 37.3534 38.1243 39.2166 39.2166
k = 0.0000-0.1667 0.3333 ( 154 PWs) bands (ev):
8.0596 8.9643 11.2683 11.6432 12.8902 13.0762 13.8441 14.1393
14.2679 15.8741 16.2341 16.9394 31.2369 32.6216 35.7738 36.5906
k = 0.0000-0.3333 0.5000 ( 150 PWs) bands (ev):
9.1488 10.7823 10.9967 12.4584 13.2931 13.5545 14.3812 14.5189
15.2101 16.3458 17.5700 17.8981 24.0802 25.9915 33.4202 34.1613
k =-0.1667 0.1667 0.1667 ( 150 PWs) bands (ev):
7.1579 7.9665 11.3212 11.3212 12.9407 13.4066 13.4066 14.1787
14.1787 16.0339 16.4702 16.4702 34.7073 34.7073 35.8036 35.8036
k =-0.1667-0.1667 0.5000 ( 151 PWs) bands (ev):
9.7109 10.8528 11.1835 11.5367 12.9078 13.3065 13.8856 14.1537
15.6525 15.9338 17.0689 18.3430 27.9458 28.7616 29.5508 30.1080
k =-0.1667 0.6667-0.3333 ( 146 PWs) bands (ev):
9.9371 10.9342 11.3543 12.0842 13.2769 13.4303 13.5784 14.1756
16.3458 17.3843 19.2158 21.1692 22.6606 24.6363 27.1612 28.5666
k =-0.3333 0.3333 0.1667 ( 148 PWs) bands (ev):
9.2305 10.5624 10.7147 11.4718 13.4050 13.4384 13.6463 13.7267
15.0013 16.5155 16.7770 18.0180 27.5107 29.0808 31.9483 33.0642
k = 0.5000-0.5000 0.1667 ( 156 PWs) bands (ev):
9.3521 10.4640 11.3980 12.8941 13.1391 13.5283 13.7392 14.7332
16.6628 16.8989 17.3446 19.6643 22.4934 24.6105 30.8465 31.9171
k = 0.5000-0.6667 0.3333 ( 150 PWs) bands (ev):
10.1172 10.6778 11.3083 12.3541 13.0356 13.4526 13.5852 13.7680
16.7322 16.9301 18.7833 21.0985 24.7460 25.9552 26.4675 27.4037
k = 0.0000 0.0000 0.5000 ( 144 PWs) bands (ev):
9.4491 10.5968 11.2674 12.2381 12.2381 13.0672 13.8033 14.9150
15.1545 15.1545 16.2430 17.6649 32.4507 32.4507 32.7002 33.8749
k = 0.0000-0.1667 0.6667 ( 144 PWs) bands (ev):
9.9232 10.4676 11.9055 12.2093 12.6597 12.8780 14.3590 15.1258
15.8127 17.7102 18.1918 20.0794 25.2051 26.8352 29.4434 30.7570
k =-0.1667 0.8333-0.1667 ( 143 PWs) bands (ev):
9.9257 9.9257 12.0969 12.0969 12.2839 14.0811 14.0812 15.1109
17.3070 17.3070 22.9816 22.9816 24.5480 24.5480 24.6954 26.1135
k = 0.5000-0.5000 0.5000 ( 152 PWs) bands (ev):
10.7357 10.7357 10.7357 13.0633 13.0633 13.0633 13.7713 13.7714
16.9400 16.9400 23.5806 23.5806 23.5806 25.3545 25.3545 25.3545
k = 0.0000 0.0000 0.8333 ( 144 PWs) bands (ev):
9.4277 9.4287 11.5483 11.6342 13.9816 13.9816 14.2879 17.1870
17.1870 17.6398 21.8296 23.1234 25.9461 25.9461 27.0511 27.0511
the Fermi energy is 14.8214 ev
Writing output data file pwscf.save
init_run : 0.45s CPU 0.45s WALL ( 1 calls)
electrons : 1.20s CPU 1.22s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 1.18s CPU 1.19s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.02s CPU 0.02s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 14 calls)
cegterg : 1.10s CPU 1.12s WALL ( 15 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.53s CPU 0.56s WALL ( 249 calls)
s_psi : 0.05s CPU 0.03s WALL ( 249 calls)
g_psi : 0.01s CPU 0.01s WALL ( 220 calls)
cdiaghg : 0.31s CPU 0.29s WALL ( 234 calls)
Called by h_psi:
h_psi:pot : 0.53s CPU 0.56s WALL ( 249 calls)
h_psi:calbec : 0.03s CPU 0.03s WALL ( 249 calls)
vloc_psi : 0.46s CPU 0.50s WALL ( 249 calls)
add_vuspsi : 0.04s CPU 0.03s WALL ( 249 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 249 calls)
fft : 0.00s CPU 0.01s WALL ( 19 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.35s CPU 0.37s WALL ( 9904 calls)
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
PWSCF : 1.92s CPU 1.96s WALL
This run was terminated on: 10:11:31 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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