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quantum-espresso/tests/lsda-mixing_localTF.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:32:37
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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
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 = 8 local-TF mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
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
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 gaussian broad. (Ry)= 0.0200 ngauss = -1
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 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 0.87 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 1.08 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 1.22 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 1.37 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 1.52 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 1.67 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 1.83 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
52 2.000000 -2.000000 -2.000000 0.485376E-02 -0.369306E-18
53 2.000000 2.000000 -2.000000 0.485376E-02 0.188291E-17
54 -2.000000 -2.000000 -2.000000 0.485376E-02 0.205083E-17
55 2.000000 -2.000000 2.000000 0.485376E-02 0.153607E-17
56 -2.000000 2.000000 -2.000000 0.485376E-02 -0.203523E-17
57 2.000000 2.000000 2.000000 0.485376E-02 -0.265601E-17
58 -2.000000 -2.000000 2.000000 0.485376E-02 -0.208722E-17
59 -2.000000 2.000000 2.000000 0.485376E-02 -0.130258E-17
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):
6.3748 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
PWSCF : 2.09s CPU time, 2.14s wall time
init_run : 0.79s CPU
electrons : 1.12s CPU
Called by init_run:
wfcinit : 0.03s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 0.55s CPU ( 7 calls, 0.078 s avg)
sum_band : 0.33s CPU ( 7 calls, 0.048 s avg)
v_of_rho : 0.04s CPU ( 8 calls, 0.005 s avg)
newd : 0.16s CPU ( 8 calls, 0.020 s avg)
mix_rho : 0.03s CPU ( 7 calls, 0.004 s avg)
Called by c_bands:
init_us_2 : 0.02s CPU ( 300 calls, 0.000 s avg)
cegterg : 0.51s CPU ( 140 calls, 0.004 s avg)
Called by *egterg:
h_psi : 0.40s CPU ( 423 calls, 0.001 s avg)
s_psi : 0.01s CPU ( 423 calls, 0.000 s avg)
g_psi : 0.01s CPU ( 263 calls, 0.000 s avg)
cdiaghg : 0.06s CPU ( 403 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 423 calls, 0.000 s avg)
General routines
calbec : 0.01s CPU ( 563 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 112 calls, 0.000 s avg)
cft3s : 0.37s CPU ( 7468 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 30 calls, 0.000 s avg)
davcio : 0.00s CPU ( 440 calls, 0.000 s avg)
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