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quantum-espresso/PW/tests/lsda-mixing_localTF.ref

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Program PWSCF v.4.99 starts on 6Jan2012 at 10:24:32
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.php
Serial version
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
Reading input from /home/giannozz/trunk/espresso/tests/lsda-mixing_localTF.in
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 local-TF mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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 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/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= 20 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
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
Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
Smooth grid: 1067 G-vectors FFT dimensions: ( 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 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 randomized atomic wfcs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 13.3 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 1.0 secs
total energy = -85.43798053 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 = 1.1
total cpu time spent up to now is 1.2 secs
total energy = -85.68728704 Ry
Harris-Foulkes estimate = -85.63182716 Ry
estimated scf accuracy < 0.14325367 Ry
total magnetization = 1.13 Bohr mag/cell
absolute magnetization = 1.21 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-03, avg # of iterations = 1.0
negative rho (up, down): 0.000E+00 0.750E-04
total cpu time spent up to now is 1.3 secs
total energy = -85.71486528 Ry
Harris-Foulkes estimate = -85.70014117 Ry
estimated scf accuracy < 0.03872169 Ry
total magnetization = 0.70 Bohr mag/cell
absolute magnetization = 0.88 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.87E-04, avg # of iterations = 1.4
total cpu time spent up to now is 1.4 secs
total energy = -85.71856129 Ry
Harris-Foulkes estimate = -85.72065420 Ry
estimated scf accuracy < 0.00935707 Ry
total magnetization = 0.56 Bohr mag/cell
absolute magnetization = 0.62 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.36E-05, avg # of iterations = 1.8
total cpu time spent up to now is 1.5 secs
total energy = -85.72321988 Ry
Harris-Foulkes estimate = -85.72364817 Ry
estimated scf accuracy < 0.00107189 Ry
total magnetization = 0.74 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-05, avg # of iterations = 1.4
total cpu time spent up to now is 1.7 secs
total energy = -85.72339828 Ry
Harris-Foulkes estimate = -85.72339573 Ry
estimated scf accuracy < 0.00000813 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.3748 12.4378 12.7328 12.7328 13.8391 13.8391 37.2306 41.0668
43.4113
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2055 12.0607 12.6970 13.0395 13.7422 14.7845 28.9043 34.6219
41.7707
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3037 12.3166 12.8640 13.0987 14.6703 16.6315 22.1065 35.6775
38.1888
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9447 11.9815 12.9286 13.0723 13.6674 14.1608 33.2110 38.4339
38.7921
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0135 11.3045 12.9383 13.7120 14.5658 14.8881 29.9534 33.4462
34.2668
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0399 11.3663 12.4808 13.8992 14.6525 20.4136 23.8799 27.7785
30.1427
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6940 11.8160 12.2431 13.4377 14.3024 16.5377 25.7640 31.6193
34.9272
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3596 10.8359 13.8889 14.3639 14.7572 17.9867 26.7272 28.0810
31.8604
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6584 12.6902 12.6902 13.2183 14.4199 14.4199 24.6748 38.8449
41.6262
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0760 11.7361 12.4054 13.4398 14.3580 19.0762 22.8046 29.0403
36.4039
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4365 13.2089 13.5287 13.5287 14.5893 14.5893 37.3662 41.0789
43.5294
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3439 12.7254 13.4172 13.7963 14.5353 15.5688 29.1557 34.7853
41.8196
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8009 12.9443 13.5986 13.6509 15.5221 17.0802 22.5331 35.7965
38.3363
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0204 12.7123 13.6836 13.8660 14.4245 14.9382 33.4080 38.5930
38.8735
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2525 11.9871 13.5721 14.5121 15.3840 15.5712 30.1588 33.6287
34.4022
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.5581 11.9906 13.1341 14.6365 15.5403 20.7569 24.1563 28.0293
30.3197
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0641 12.4022 12.9271 14.1793 15.1318 17.1389 26.0478 31.8046
35.0924
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8282 11.4934 14.5917 15.1540 15.6324 18.3028 27.0254 28.2531
31.9595
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9853 13.4261 13.4261 13.5632 15.2510 15.2510 25.0140 38.8322
41.7800
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6398 12.2595 13.0571 14.1759 15.2169 19.4761 23.1574 29.2602
36.5522
the Fermi energy is 15.3058 ev
! total energy = -85.72339896 Ry
Harris-Foulkes estimate = -85.72339881 Ry
estimated scf accuracy < 0.00000050 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30105820 Ry
hartree contribution = 14.33842308 Ry
xc contribution = -29.60889390 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00005802 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 : 0.79s CPU 0.79s WALL ( 1 calls)
electrons : 0.88s CPU 0.91s 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 : 0.42s CPU 0.43s WALL ( 7 calls)
sum_band : 0.24s CPU 0.25s WALL ( 7 calls)
v_of_rho : 0.05s CPU 0.04s WALL ( 8 calls)
newd : 0.15s CPU 0.15s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.02s WALL ( 300 calls)
cegterg : 0.39s CPU 0.39s WALL ( 140 calls)
Called by *egterg:
h_psi : 0.25s CPU 0.27s WALL ( 423 calls)
s_psi : 0.02s CPU 0.01s WALL ( 423 calls)
g_psi : 0.01s CPU 0.01s WALL ( 263 calls)
cdiaghg : 0.08s CPU 0.08s WALL ( 403 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 423 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 563 calls)
fft : 0.03s CPU 0.03s WALL ( 126 calls)
ffts : 0.01s CPU 0.01s WALL ( 130 calls)
fftw : 0.19s CPU 0.21s WALL ( 7338 calls)
interpolate : 0.00s CPU 0.01s WALL ( 30 calls)
davcio : 0.00s CPU 0.00s WALL ( 440 calls)
PWSCF : 1.82s CPU 1.88s WALL
This run was terminated on: 10:24:34 6Jan2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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