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quantum-espresso/tests/lsda-mixing_ndim.ref

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Program PWSCF v.4.3b starts on 25Mar2011 at 7:45: 5
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-06
mixing beta = 0.7000
number of iterations used = 4 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)
Starting magnetic structure
atomic species magnetization
Ni 0.700
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= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/a_0
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
k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
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 0.48 Mb ( 15625, 2)
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 0.95 Mb ( 15625, 4)
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 0.86 secs
per-process dynamical memory: 8.4 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 1.05 secs
total energy = -85.30555924 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 = 1.9
total cpu time spent up to now is 1.19 secs
total energy = -85.52433182 Ry
Harris-Foulkes estimate = -85.85735982 Ry
estimated scf accuracy < 1.00824645 Ry
total magnetization = 0.70 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.31 secs
total energy = -85.70688770 Ry
Harris-Foulkes estimate = -85.67488439 Ry
estimated scf accuracy < 0.04598695 Ry
total magnetization = 1.01 Bohr mag/cell
absolute magnetization = 1.11 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.60E-04, avg # of iterations = 1.1
total cpu time spent up to now is 1.44 secs
total energy = -85.72318398 Ry
Harris-Foulkes estimate = -85.72298378 Ry
estimated scf accuracy < 0.00053474 Ry
total magnetization = 0.71 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.35E-06, avg # of iterations = 2.8
total cpu time spent up to now is 1.59 secs
total energy = -85.72334924 Ry
Harris-Foulkes estimate = -85.72327578 Ry
estimated scf accuracy < 0.00008053 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.05E-07, avg # of iterations = 1.5
total cpu time spent up to now is 1.73 secs
total energy = -85.72339524 Ry
Harris-Foulkes estimate = -85.72337220 Ry
estimated scf accuracy < 0.00008976 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.05E-07, avg # of iterations = 1.3
total cpu time spent up to now is 1.86 secs
total energy = -85.72340016 Ry
Harris-Foulkes estimate = -85.72339263 Ry
estimated scf accuracy < 0.00001533 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.98 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.3757 12.4372 12.7322 12.7322 13.8398 13.8398 37.2313 41.0678
43.4121
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2062 12.0604 12.6971 13.0395 13.7422 14.7846 28.9049 34.6227
41.7716
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3036 12.3170 12.8642 13.0987 14.6702 16.6320 22.1066 35.6784
38.1896
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9456 11.9810 12.9285 13.0718 13.6676 14.1613 33.2116 38.4346
38.7930
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0143 11.3041 12.9384 13.7118 14.5661 14.8881 29.9541 33.4470
34.2675
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0405 11.3661 12.4804 13.8999 14.6518 20.4141 23.8804 27.7793
30.1434
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6943 11.8162 12.2431 13.4379 14.3022 16.5379 25.7645 31.6201
34.9280
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3603 10.8355 13.8884 14.3642 14.7568 17.9872 26.7281 28.0816
31.8612
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6587 12.6902 12.6902 13.2187 14.4199 14.4199 24.6752 38.8460
41.6269
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0758 11.7368 12.4051 13.4402 14.3576 19.0767 22.8049 29.0410
36.4047
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4358 13.2127 13.5326 13.5326 14.5925 14.5925 37.3660 41.0779
43.5290
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3436 12.7285 13.4204 13.7997 14.5390 15.5725 29.1562 34.7852
41.8188
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8029 12.9466 13.6018 13.6532 15.5262 17.0821 22.5348 35.7961
38.3362
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0197 12.7158 13.6870 13.8699 14.4280 14.9416 33.4082 38.5929
38.8728
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2527 11.9903 13.5748 14.5159 15.3878 15.5745 30.1590 33.6287
34.4020
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.5598 11.9935 13.1371 14.6396 15.5448 20.7580 24.1570 28.0297
30.3197
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0651 12.4047 12.9302 14.1826 15.1358 17.1416 26.0486 31.8047
35.0923
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8297 11.4964 14.5949 15.1575 15.6367 18.3039 27.0260 28.2531
31.9590
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9861 13.4294 13.4294 13.5644 15.2549 15.2549 25.0151 38.8309
41.7799
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6421 12.2613 13.0601 14.1790 15.2211 19.4775 23.1586 29.2605
36.5520
the Fermi energy is 15.3102 ev
! total energy = -85.72339899 Ry
Harris-Foulkes estimate = -85.72339894 Ry
estimated scf accuracy < 0.00000012 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30275565 Ry
hartree contribution = 14.33600006 Ry
xc contribution = -29.60814224 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00003190 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
convergence has been achieved in 8 iterations
Writing output data file pwscf.save
init_run : 0.79s CPU 0.80s WALL ( 1 calls)
electrons : 1.09s CPU 1.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.52s CPU 0.53s WALL ( 8 calls)
sum_band : 0.33s CPU 0.34s WALL ( 8 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls)
newd : 0.17s CPU 0.17s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 340 calls)
cegterg : 0.48s CPU 0.48s WALL ( 160 calls)
Called by *egterg:
h_psi : 0.34s CPU 0.34s WALL ( 481 calls)
s_psi : 0.02s CPU 0.01s WALL ( 481 calls)
g_psi : 0.01s CPU 0.01s WALL ( 301 calls)
cdiaghg : 0.09s CPU 0.09s WALL ( 461 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 481 calls)
General routines
calbec : 0.03s CPU 0.02s WALL ( 641 calls)
fft : 0.04s CPU 0.05s WALL ( 143 calls)
ffts : 0.00s CPU 0.00s WALL ( 34 calls)
fftw : 0.27s CPU 0.27s WALL ( 8370 calls)
interpolate : 0.01s CPU 0.01s WALL ( 34 calls)
davcio : 0.00s CPU 0.01s WALL ( 500 calls)
PWSCF : 2.02s CPU 2.09s WALL
This run was terminated on: 7:45: 7 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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