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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11: 2
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 lsda-nelup+neldw.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
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 421 139 55 5601 1067 259
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 (up: 6.00, down: 4.00)
number of Kohn-Sham states= 10
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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/giannozz/trunk/espresso/test-suite/..//pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
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)
Starting magnetic structure
atomic species magnetization
Ni 0.000
48 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= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
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 > 23.61 MB
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000015 0.000000
Initial potential from superposition of free atoms
starting charge 9.99966, renormalised to 10.00000
Starting wfc are 6 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
total cpu time spent up to now is 1.1 secs
total energy = -85.36100764 Ry
Harris-Foulkes estimate = -85.65775224 Ry
estimated scf accuracy < 0.56238269 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.62E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -85.50364204 Ry
Harris-Foulkes estimate = -85.68883154 Ry
estimated scf accuracy < 0.34556341 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.46E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -85.57763781 Ry
Harris-Foulkes estimate = -85.57534556 Ry
estimated scf accuracy < 0.00434602 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.35E-05, avg # of iterations = 1.9
total cpu time spent up to now is 1.5 secs
total energy = -85.57808381 Ry
Harris-Foulkes estimate = -85.57822591 Ry
estimated scf accuracy < 0.00031552 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.16E-06, avg # of iterations = 1.5
total cpu time spent up to now is 1.7 secs
total energy = -85.57814925 Ry
Harris-Foulkes estimate = -85.57814691 Ry
estimated scf accuracy < 0.00000214 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.14E-08, avg # of iterations = 2.6
Magnetic moment per site:
atom: 1 charge: 8.6036 magn: 1.7931 constr: 0.0000
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.0167 11.1480 11.4082 11.4082 12.3588 12.3588 36.7679 40.7678
42.9798 42.9798
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
8.7014 10.9123 11.3766 11.6633 12.3143 13.3895 28.3060 34.1286
41.4433 43.2812
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
9.3338 11.0224 11.4988 12.0071 13.1797 15.8523 21.2957 35.2284
37.7277 38.9300
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.5591 10.7423 11.5734 11.7226 12.2779 12.6680 32.6773 37.9601
38.3906 41.8248
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
9.2819 10.1243 11.7369 12.3061 13.0617 13.7471 29.4136 32.8973
33.8298 37.8183
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
9.9132 10.2367 11.3079 12.4470 13.1949 19.7157 23.2541 27.1404
29.6279 41.8520
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
9.8077 10.6890 11.0124 12.0476 12.8589 15.5033 25.1284 31.0941
34.4152 42.4200
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
9.2993 9.6872 12.6181 12.8734 13.2744 17.3590 26.0074 27.5864
31.4714 37.0212
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
8.8766 11.3378 11.3378 12.5461 12.9435 12.9435 23.9740 38.5918
41.1692 41.1692
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
10.0081 10.5813 11.2531 12.0227 12.9080 18.3031 22.0905 28.4560
35.9344 38.3825
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.7870 12.8645 13.1573 13.1573 14.1691 14.1691 37.6532 41.4991
43.8297 43.8298
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.6215 12.4876 13.0790 13.4199 14.1200 15.1588 29.3155 35.0366
42.2020 44.1830
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.7274 12.6811 13.2371 13.5202 15.0534 17.0351 22.5062 36.0965
38.6012 39.7587
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.3577 12.4089 13.3177 13.4851 14.0383 14.5007 33.6268 38.8505
39.2201 42.6862
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.4104 11.7315 13.3283 14.1042 14.9240 15.2873 30.3673 33.8485
34.6841 38.7838
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.4108 11.7877 12.9054 14.2367 15.0707 20.8231 24.2887 28.1675
30.5412 42.7301
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.1075 12.2166 12.6428 13.8038 14.6944 16.9324 26.1722 32.0289
35.3272 43.2425
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.7292 11.2641 14.3126 14.7129 15.1569 18.3991 27.1089 28.4883
32.2782 38.0436
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
10.0791 13.0694 13.0694 13.6443 14.7976 14.7976 25.0805 39.2907
42.0414 42.0414
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.5005 12.0984 12.8329 13.7914 14.7630 19.4795 23.2102 29.4363
36.8134 39.2537
the spin up/dw Fermi energies are 19.9663 14.2955 ev
! total energy = -85.57815014 Ry
Harris-Foulkes estimate = -85.57815074 Ry
estimated scf accuracy < 0.00000072 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.88807288 Ry
hartree contribution = 13.78337126 Ry
xc contribution = -29.49556562 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00001569 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 6 iterations
Writing output data file pwscf.save
init_run : 0.76s CPU 0.76s WALL ( 1 calls)
electrons : 1.00s CPU 1.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.49s CPU 0.49s WALL ( 6 calls)
sum_band : 0.30s CPU 0.30s WALL ( 6 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 7 calls)
newd : 0.15s CPU 0.16s WALL ( 7 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 260 calls)
cegterg : 0.45s CPU 0.47s WALL ( 120 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 120 calls)
addusdens : 0.19s CPU 0.19s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.28s CPU 0.32s WALL ( 409 calls)
s_psi : 0.02s CPU 0.02s WALL ( 409 calls)
g_psi : 0.00s CPU 0.00s WALL ( 269 calls)
cdiaghg : 0.10s CPU 0.09s WALL ( 389 calls)
Called by h_psi:
h_psi:pot : 0.28s CPU 0.32s WALL ( 409 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 409 calls)
vloc_psi : 0.25s CPU 0.28s WALL ( 409 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 409 calls)
General routines
calbec : 0.03s CPU 0.02s WALL ( 529 calls)
fft : 0.05s CPU 0.05s WALL ( 109 calls)
ffts : 0.00s CPU 0.00s WALL ( 26 calls)
fftw : 0.25s CPU 0.27s WALL ( 7440 calls)
interpolate : 0.01s CPU 0.01s WALL ( 26 calls)
PWSCF : 1.93s CPU 1.97s WALL
This run was terminated on: 10:11: 4 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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