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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11: 0
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-mixing_TF.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
number of Kohn-Sham states= 9
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 TF 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 0.700
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 > 23.57 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 + 3 random wfc
total cpu time spent up to now is 0.9 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 = 4.5
total cpu time spent up to now is 1.1 secs
total energy = -85.40636136 Ry
Harris-Foulkes estimate = -85.36640314 Ry
estimated scf accuracy < 0.92028035 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 = 9.20E-03, avg # of iterations = 1.2
total cpu time spent up to now is 1.2 secs
total energy = -85.67131568 Ry
Harris-Foulkes estimate = -85.65088092 Ry
estimated scf accuracy < 0.23159807 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-03, avg # of iterations = 1.0
negative rho (up, down): 0.000E+00 4.548E-05
total cpu time spent up to now is 1.4 secs
total energy = -85.71627481 Ry
Harris-Foulkes estimate = -85.69366610 Ry
estimated scf accuracy < 0.04090630 Ry
total magnetization = 0.74 Bohr mag/cell
absolute magnetization = 0.91 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.09E-04, avg # of iterations = 1.2
total cpu time spent up to now is 1.5 secs
total energy = -85.72177120 Ry
Harris-Foulkes estimate = -85.72136969 Ry
estimated scf accuracy < 0.00621845 Ry
total magnetization = 0.71 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-05, avg # of iterations = 1.6
total cpu time spent up to now is 1.6 secs
total energy = -85.72334260 Ry
Harris-Foulkes estimate = -85.72338055 Ry
estimated scf accuracy < 0.00029869 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.99E-06, avg # of iterations = 1.8
total cpu time spent up to now is 1.8 secs
total energy = -85.72339852 Ry
Harris-Foulkes estimate = -85.72339641 Ry
estimated scf accuracy < 0.00001501 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 1.4
Magnetic moment per site:
atom: 1 charge: 8.6870 magn: 0.7536 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):
6.3755 12.4386 12.7336 12.7336 13.8412 13.8412 37.2314 41.0676
43.4121
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2062 12.0615 12.6984 13.0409 13.7437 14.7860 28.9051 34.6228
41.7714
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3044 12.3182 12.8655 13.0996 14.6718 16.6326 22.1073 35.6784
38.1896
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9455 11.9823 12.9299 13.0732 13.6690 14.1628 33.2118 38.4347
38.7929
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0145 11.3053 12.9395 13.7133 14.5676 14.8893 29.9542 33.4472
34.2675
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0415 11.3672 12.4816 13.9012 14.6535 20.4145 23.8808 27.7796
30.1435
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6949 11.8172 12.2443 13.4393 14.3037 16.5389 25.7648 31.6202
34.9281
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3611 10.8367 13.8897 14.3657 14.7584 17.9876 26.7285 28.0817
31.8612
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6591 12.6916 12.6916 13.2191 14.4214 14.4214 24.6757 38.8456
41.6270
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0768 11.7378 12.4062 13.4416 14.3592 19.0773 22.8054 29.0413
36.4048
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4359 13.2133 13.5333 13.5333 14.5933 14.5933 37.3662 41.0779
43.5292
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3437 12.7290 13.4211 13.8005 14.5398 15.5733 29.1566 34.7854
41.8189
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8033 12.9473 13.6026 13.6537 15.5270 17.0826 22.5353 35.7963
38.3363
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0199 12.7164 13.6878 13.8706 14.4288 14.9425 33.4084 38.5931
38.8730
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2530 11.9909 13.5754 14.5167 15.3887 15.5752 30.1593 33.6290
34.4022
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.5604 11.9940 13.1376 14.6404 15.5456 20.7584 24.1574 28.0301
30.3199
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0654 12.4053 12.9309 14.1833 15.1366 17.1422 26.0489 31.8049
35.0925
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8302 11.4970 14.5955 15.1583 15.6376 18.3042 27.0264 28.2533
31.9592
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9864 13.4301 13.4301 13.5647 15.2558 15.2558 25.0155 38.8310
41.7801
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6426 12.2619 13.0607 14.1799 15.2219 19.4780 23.1590 29.2608
36.5522
the Fermi energy is 15.3109 ev
! total energy = -85.72339888 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 0.00000021 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30379569 Ry
hartree contribution = 14.33449543 Ry
xc contribution = -29.60768155 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00003590 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
convergence has been achieved in 7 iterations
Writing output data file pwscf.save
init_run : 0.76s CPU 0.79s WALL ( 1 calls)
electrons : 1.03s CPU 1.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.44s CPU 0.46s WALL ( 7 calls)
sum_band : 0.33s CPU 0.35s WALL ( 7 calls)
v_of_rho : 0.09s CPU 0.09s WALL ( 8 calls)
newd : 0.17s CPU 0.18s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 300 calls)
cegterg : 0.42s CPU 0.42s WALL ( 140 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 140 calls)
addusdens : 0.22s CPU 0.23s WALL ( 7 calls)
Called by *egterg:
h_psi : 0.33s CPU 0.31s WALL ( 413 calls)
s_psi : 0.02s CPU 0.02s WALL ( 413 calls)
g_psi : 0.00s CPU 0.00s WALL ( 253 calls)
cdiaghg : 0.04s CPU 0.06s WALL ( 393 calls)
Called by h_psi:
h_psi:pot : 0.33s CPU 0.31s WALL ( 413 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 413 calls)
vloc_psi : 0.31s CPU 0.27s WALL ( 413 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 413 calls)
General routines
calbec : 0.01s CPU 0.02s WALL ( 553 calls)
fft : 0.05s CPU 0.06s WALL ( 126 calls)
ffts : 0.00s CPU 0.00s WALL ( 30 calls)
fftw : 0.32s CPU 0.27s WALL ( 7230 calls)
interpolate : 0.00s CPU 0.02s WALL ( 30 calls)
PWSCF : 1.98s CPU 2.04s WALL
This run was terminated on: 10:11: 2 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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