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quantum-espresso/tests/lsda-mixing_localTF.ref

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Program PWSCF v.3.2cvs starts ...
Today is 4Sep2007 at 22: 3:33
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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 NiUS.RRKJ3.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
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 2.92 secs
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 3.52 secs
total energy = -85.43812908 Ry
Harris-Foulkes estimate = -85.36640406 Ry
estimated scf accuracy < 0.92090837 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 = 9.21E-03, avg # of iterations = 1.1
total cpu time spent up to now is 3.94 secs
total energy = -85.68729835 Ry
Harris-Foulkes estimate = -85.63180479 Ry
estimated scf accuracy < 0.14337654 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 = 1.1
negative rho (up, down): 0.000E+00 0.751E-04
total cpu time spent up to now is 4.36 secs
total energy = -85.71486292 Ry
Harris-Foulkes estimate = -85.70015893 Ry
estimated scf accuracy < 0.03878783 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 = 3.88E-04, avg # of iterations = 1.4
total cpu time spent up to now is 4.79 secs
total energy = -85.71856383 Ry
Harris-Foulkes estimate = -85.72064939 Ry
estimated scf accuracy < 0.00937848 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 = 9.38E-05, avg # of iterations = 1.6
total cpu time spent up to now is 5.23 secs
total energy = -85.72322463 Ry
Harris-Foulkes estimate = -85.72363993 Ry
estimated scf accuracy < 0.00105921 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 = 1.06E-05, avg # of iterations = 1.1
total cpu time spent up to now is 5.65 secs
total energy = -85.72339835 Ry
Harris-Foulkes estimate = -85.72339553 Ry
estimated scf accuracy < 0.00000902 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 = 9.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.10 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.3748 12.4379 12.7329 12.7329 13.8392 13.8392 37.2307 41.0668
43.4113
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2055 12.0608 12.6971 13.0396 13.7423 14.7846 28.9044 34.6220
41.7708
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3037 12.3166 12.8641 13.0988 14.6704 16.6316 22.1065 35.6775
38.1889
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9447 11.9816 12.9287 13.0724 13.6675 14.1609 33.2110 38.4340
38.7922
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0135 11.3046 12.9384 13.7121 14.5659 14.8882 29.9535 33.4462
34.2668
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0400 11.3664 12.4808 13.8993 14.6526 20.4137 23.8800 27.7785
30.1427
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6941 11.8161 12.2432 13.4378 14.3025 16.5378 25.7640 31.6194
34.9273
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3596 10.8360 13.8890 14.3640 14.7573 17.9868 26.7273 28.0810
31.8605
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6585 12.6903 12.6903 13.2184 14.4200 14.4200 24.6749 38.8449
41.6263
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0761 11.7361 12.4055 13.4399 14.3581 19.0763 22.8046 29.0403
36.4040
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4365 13.2089 13.5286 13.5286 14.5892 14.5892 37.3662 41.0789
43.5294
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3438 12.7253 13.4171 13.7962 14.5352 15.5687 29.1557 34.7852
41.8196
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8009 12.9442 13.5985 13.6508 15.5220 17.0802 22.5331 35.7965
38.3364
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0203 12.7122 13.6835 13.8660 14.4245 14.9381 33.4080 38.5930
38.8734
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):
11.5580 11.9906 13.1341 14.6364 15.5403 20.7569 24.1563 28.0293
30.3196
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0641 12.4022 12.9271 14.1792 15.1317 17.1388 26.0478 31.8046
35.0924
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8282 11.4933 14.5917 15.1539 15.6323 18.3027 27.0253 28.2531
31.9595
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9852 13.4260 13.4260 13.5632 15.2509 15.2509 25.0140 38.8321
41.7800
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6397 12.2595 13.0571 14.1758 15.2168 19.4760 23.1573 29.2602
36.5522
the Fermi energy is 15.3057 ev
! total energy = -85.72339896 Ry
Harris-Foulkes estimate = -85.72339879 Ry
estimated scf accuracy < 0.00000054 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30105720 Ry
hartree contribution = 14.33842479 Ry
xc contribution = -29.60889551 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00005892 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 : 6.24s CPU time, 6.74s wall time
init_run : 2.58s CPU
electrons : 3.18s CPU
electrons : 3.18s CPU
c_bands : 1.38s CPU ( 7 calls, 0.198 s avg)
sum_band : 0.93s CPU ( 7 calls, 0.133 s avg)
v_of_rho : 0.26s CPU ( 8 calls, 0.032 s avg)
v_h : 0.02s CPU ( 8 calls, 0.002 s avg)
v_xc : 0.24s CPU ( 8 calls, 0.030 s avg)
newd : 0.52s CPU ( 8 calls, 0.065 s avg)
mix_rho : 0.04s CPU ( 7 calls, 0.006 s avg)
c_bands : 1.38s CPU ( 7 calls, 0.198 s avg)
init_us_2 : 0.06s CPU ( 300 calls, 0.000 s avg)
cegterg : 1.27s CPU ( 140 calls, 0.009 s avg)
sum_band : 0.93s CPU ( 7 calls, 0.133 s avg)
becsum : 0.01s CPU ( 140 calls, 0.000 s avg)
addusdens : 0.57s CPU ( 7 calls, 0.082 s avg)
wfcrot : 0.06s CPU ( 20 calls, 0.003 s avg)
cegterg : 1.27s CPU ( 140 calls, 0.009 s avg)
h_psi : 0.84s CPU ( 418 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 258 calls, 0.000 s avg)
overlap : 0.05s CPU ( 258 calls, 0.000 s avg)
diaghg : 0.26s CPU ( 398 calls, 0.001 s avg)
update : 0.04s CPU ( 258 calls, 0.000 s avg)
last : 0.02s CPU ( 140 calls, 0.000 s avg)
h_psi : 0.84s CPU ( 418 calls, 0.002 s avg)
init : 0.00s CPU ( 418 calls, 0.000 s avg)
firstfft : 0.34s CPU ( 3029 calls, 0.000 s avg)
secondfft : 0.35s CPU ( 3029 calls, 0.000 s avg)
add_vuspsi : 0.06s CPU ( 418 calls, 0.000 s avg)
s_psi : 0.06s CPU ( 418 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 558 calls, 0.000 s avg)
cft3 : 0.17s CPU ( 100 calls, 0.002 s avg)
cft3s : 0.78s CPU ( 7448 calls, 0.000 s avg)
interpolate : 0.06s CPU ( 30 calls, 0.002 s avg)
davcio : 0.00s CPU ( 440 calls, 0.000 s avg)
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