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quantum-espresso/tests/lsda-mixing_TF.ref

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Program PWSCF v.3.2cvs starts ...
Today is 4Sep2007 at 22: 3:26
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 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 = -85.40652252 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 = 1.3
total cpu time spent up to now is 3.94 secs
total energy = -85.67133155 Ry
Harris-Foulkes estimate = -85.65085777 Ry
estimated scf accuracy < 0.23177269 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.32E-03, avg # of iterations = 1.1
negative rho (up, down): 0.000E+00 0.455E-04
total cpu time spent up to now is 4.35 secs
total energy = -85.71628494 Ry
Harris-Foulkes estimate = -85.69367537 Ry
estimated scf accuracy < 0.04094503 Ry
total magnetization = 0.74 Bohr mag/cell
absolute magnetization = 0.91 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.09E-04, avg # of iterations = 1.3
total cpu time spent up to now is 4.77 secs
total energy = -85.72178001 Ry
Harris-Foulkes estimate = -85.72136056 Ry
estimated scf accuracy < 0.00619896 Ry
total magnetization = 0.71 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-05, avg # of iterations = 1.3
total cpu time spent up to now is 5.19 secs
total energy = -85.72334417 Ry
Harris-Foulkes estimate = -85.72338039 Ry
estimated scf accuracy < 0.00029238 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.92E-06, avg # of iterations = 1.8
total cpu time spent up to now is 5.63 secs
total energy = -85.72339857 Ry
Harris-Foulkes estimate = -85.72339656 Ry
estimated scf accuracy < 0.00001394 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 1.4
total cpu time spent up to now is 6.04 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.3756 12.4387 12.7337 12.7337 13.8413 13.8413 37.2314 41.0676
43.4121
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2062 12.0616 12.6984 13.0410 13.7438 14.7861 28.9052 34.6228
41.7714
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3045 12.3183 12.8656 13.0997 14.6718 16.6327 22.1073 35.6784
38.1897
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9455 11.9824 12.9300 13.0733 13.6691 14.1629 33.2118 38.4347
38.7930
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0146 11.3054 12.9396 13.7134 14.5677 14.8893 29.9543 33.4472
34.2676
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0415 11.3673 12.4816 13.9013 14.6536 20.4146 23.8808 27.7796
30.1436
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6949 11.8172 12.2443 13.4394 14.3038 16.5390 25.7649 31.6202
34.9282
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3612 10.8367 13.8898 14.3658 14.7585 17.9876 26.7285 28.0818
31.8612
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6592 12.6917 12.6917 13.2191 14.4215 14.4215 24.6757 38.8456
41.6270
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0768 11.7378 12.4063 13.4417 14.3593 19.0773 22.8054 29.0413
36.4048
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4359 13.2133 13.5332 13.5332 14.5933 14.5933 37.3662 41.0779
43.5292
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3437 12.7290 13.4211 13.8005 14.5397 15.5732 29.1565 34.7854
41.8189
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8033 12.9472 13.6026 13.6537 15.5270 17.0826 22.5353 35.7963
38.3363
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0199 12.7164 13.6877 13.8705 14.4288 14.9424 33.4084 38.5931
38.8730
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2529 11.9909 13.5754 14.5166 15.3887 15.5752 30.1592 33.6289
34.4022
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.5604 11.9940 13.1376 14.6404 15.5456 20.7584 24.1573 28.0301
30.3199
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0654 12.4053 12.9308 14.1833 15.1366 17.1422 26.0489 31.8049
35.0925
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8302 11.4970 14.5955 15.1583 15.6375 18.3042 27.0264 28.2533
31.9591
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9864 13.4301 13.4301 13.5647 15.2557 15.2557 25.0155 38.8310
41.7801
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6426 12.2619 13.0607 14.1798 15.2219 19.4780 23.1590 29.2608
36.5522
the Fermi energy is 15.3109 ev
! total energy = -85.72339888 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 0.00000021 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30379382 Ry
hartree contribution = 14.33449981 Ry
xc contribution = -29.60768484 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00003669 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 : 6.18s CPU time, 6.72s wall time
init_run : 2.58s CPU
electrons : 3.12s CPU
electrons : 3.12s CPU
c_bands : 1.36s CPU ( 7 calls, 0.195 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 : 0.00s CPU ( 7 calls, 0.001 s avg)
c_bands : 1.36s CPU ( 7 calls, 0.195 s avg)
init_us_2 : 0.06s CPU ( 300 calls, 0.000 s avg)
cegterg : 1.25s 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 : 1.25s CPU ( 140 calls, 0.009 s avg)
h_psi : 0.83s CPU ( 410 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 250 calls, 0.000 s avg)
overlap : 0.05s CPU ( 250 calls, 0.000 s avg)
diaghg : 0.25s CPU ( 390 calls, 0.001 s avg)
update : 0.04s CPU ( 250 calls, 0.000 s avg)
last : 0.02s CPU ( 140 calls, 0.000 s avg)
h_psi : 0.83s CPU ( 410 calls, 0.002 s avg)
init : 0.00s CPU ( 410 calls, 0.000 s avg)
firstfft : 0.34s CPU ( 2984 calls, 0.000 s avg)
secondfft : 0.34s CPU ( 2984 calls, 0.000 s avg)
add_vuspsi : 0.05s CPU ( 410 calls, 0.000 s avg)
s_psi : 0.06s CPU ( 410 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 550 calls, 0.000 s avg)
cft3 : 0.17s CPU ( 100 calls, 0.002 s avg)
cft3s : 0.76s CPU ( 7258 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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