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Program PWSCF v.4.3b starts on 25Mar2011 at 7:49:16
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/wiki/index.php/Citing_Quantum-ESPRESSO
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
Waiting for input...
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Stick Mesh
----------
nst = 421, nstw = 55, nsts = 139
n.st n.stw n.sts n.g n.gw n.gs
min 421 55 139 5601 259 1067
max 421 55 139 5601 259 1067
421 55 139 5601 259 1067
bravais-lattice index = 2
lattice parameter (a_0) = 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-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
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 a_0)
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/a_0)
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 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)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 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/a_0
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 144, 9)
NL pseudopotentials 0.04 Mb ( 144, 18)
Each V/rho on FFT grid 0.24 Mb ( 15625)
Each G-vector array 0.04 Mb ( 5601)
G-vector shells 0.00 Mb ( 104)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.08 Mb ( 144, 36)
Each subspace H/S matrix 0.02 Mb ( 36, 36)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 9)
Arrays for rho mixing 1.91 Mb ( 15625, 8)
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 atomic + 3 random wfc
total cpu time spent up to now is 0.89 secs
per-process dynamical memory: 7.6 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 1.00 secs
total energy = -85.54724632 Ry
Harris-Foulkes estimate = -85.80469052 Ry
estimated scf accuracy < 0.33391620 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.08 secs
total energy = -85.61343414 Ry
Harris-Foulkes estimate = -85.86500330 Ry
estimated scf accuracy < 0.56551284 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-03, avg # of iterations = 1.5
total cpu time spent up to now is 1.16 secs
total energy = -85.71786786 Ry
Harris-Foulkes estimate = -85.71785192 Ry
estimated scf accuracy < 0.00004857 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.86E-07, avg # of iterations = 3.8
total cpu time spent up to now is 1.27 secs
total energy = -85.71843218 Ry
Harris-Foulkes estimate = -85.71843759 Ry
estimated scf accuracy < 0.00002380 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.35 secs
total energy = -85.71843183 Ry
Harris-Foulkes estimate = -85.71843353 Ry
estimated scf accuracy < 0.00000409 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.09E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.43 secs
total energy = -85.71843215 Ry
Harris-Foulkes estimate = -85.71843215 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.11E-10, avg # of iterations = 2.9
total cpu time spent up to now is 1.51 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4061 12.8548 13.1633 13.1633 14.2549 14.2549 37.3013 41.0705
43.4737
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2813 12.4200 13.0907 13.4548 14.1750 15.2123 29.0372 34.7079
41.7940
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.5753 12.6694 13.2674 13.3994 15.1348 16.8652 22.3331 35.7400
38.2667
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9841 12.3769 13.3418 13.5032 14.0813 14.5899 33.3149 38.5178
38.8334
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.1484 11.6739 13.2872 14.1490 15.0146 15.2530 30.0618 33.5439
34.3376
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.3294 11.7046 12.8368 14.3079 15.1329 20.5943 24.0261 27.9135
30.2369
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.9020 12.1341 12.6171 13.8463 14.7533 16.8586 25.9141 31.7175
35.0154
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.6211 11.1917 14.2753 14.8006 15.2316 18.1491 26.8887 28.1719
31.9117
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.8400 13.0936 13.0936 13.3992 14.8738 14.8738 24.8544 38.8343
41.7071
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.3844 12.0286 12.7588 13.8465 14.8238 19.2878 22.9910 29.1580
36.4825
the Fermi energy is 15.1618 ev
! total energy = -85.71843217 Ry
Harris-Foulkes estimate = -85.71843217 Ry
estimated scf accuracy < 5.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.27707634 Ry
hartree contribution = 14.36237069 Ry
xc contribution = -29.60314924 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = -0.00068561 Ry
convergence has been achieved in 7 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -30.68
-0.00020856 0.00000000 0.00000000 -30.68 0.00 0.00
0.00000000 -0.00020856 0.00000000 0.00 -30.68 0.00
0.00000000 0.00000000 -0.00020856 0.00 0.00 -30.68
Writing output data file pwscf.save
init_run : 0.77s CPU 0.78s WALL ( 1 calls)
electrons : 0.59s CPU 0.62s WALL ( 1 calls)
stress : 0.18s CPU 0.19s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.27s CPU 0.28s WALL ( 7 calls)
sum_band : 0.17s CPU 0.18s WALL ( 7 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls)
newd : 0.13s CPU 0.14s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 160 calls)
cegterg : 0.25s CPU 0.25s WALL ( 70 calls)
Called by *egterg:
h_psi : 0.17s CPU 0.17s WALL ( 247 calls)
s_psi : 0.01s CPU 0.01s WALL ( 247 calls)
g_psi : 0.00s CPU 0.01s WALL ( 167 calls)
cdiaghg : 0.05s CPU 0.05s WALL ( 237 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.01s WALL ( 247 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 327 calls)
fft : 0.02s CPU 0.02s WALL ( 72 calls)
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 0.14s CPU 0.13s WALL ( 4070 calls)
interpolate : 0.01s CPU 0.01s WALL ( 15 calls)
davcio : 0.00s CPU 0.00s WALL ( 230 calls)
PWSCF : 1.68s CPU 1.79s WALL
This run was terminated on: 7:49:18 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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