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quantum-espresso/tests/lsda-mixing_TF.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:32:42
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 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 0.85 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 1.07 secs
total energy = -85.40636136 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 = 1.2
total cpu time spent up to now is 1.21 secs
total energy = -85.67131568 Ry
Harris-Foulkes estimate = -85.65088092 Ry
estimated scf accuracy < 0.23159807 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 = 1.0
negative rho (up, down): 0.000E+00 0.455E-04
total cpu time spent up to now is 1.36 secs
total energy = -85.71627481 Ry
Harris-Foulkes estimate = -85.69366610 Ry
estimated scf accuracy < 0.04090630 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 = 1.2
total cpu time spent up to now is 1.50 secs
total energy = -85.72177120 Ry
Harris-Foulkes estimate = -85.72136969 Ry
estimated scf accuracy < 0.00621845 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 = 6.22E-05, avg # of iterations = 1.6
total cpu time spent up to now is 1.65 secs
total energy = -85.72334260 Ry
Harris-Foulkes estimate = -85.72338055 Ry
estimated scf accuracy < 0.00029869 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 = 2.99E-06, avg # of iterations = 1.8
total cpu time spent up to now is 1.81 secs
total energy = -85.72339852 Ry
Harris-Foulkes estimate = -85.72339641 Ry
estimated scf accuracy < 0.00001501 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 = 1.50E-07, avg # of iterations = 1.4
52 2.000000 -2.000000 -2.000000 0.485292E-02 -0.133664E-18
53 2.000000 2.000000 -2.000000 0.485292E-02 0.168816E-17
54 -2.000000 -2.000000 -2.000000 0.485292E-02 0.216538E-17
55 2.000000 -2.000000 2.000000 0.485292E-02 0.150026E-17
56 -2.000000 2.000000 -2.000000 0.485292E-02 -0.219997E-17
57 2.000000 2.000000 2.000000 0.485292E-02 -0.266809E-17
58 -2.000000 -2.000000 2.000000 0.485292E-02 -0.206657E-17
59 -2.000000 2.000000 2.000000 0.485292E-02 -0.139436E-17
total cpu time spent up to now is 1.95 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.3755 12.4386 12.7336 12.7336 13.8412 13.8412 37.2314 41.0676
43.4121
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2062 12.0615 12.6984 13.0409 13.7437 14.7860 28.9051 34.6228
41.7714
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3044 12.3182 12.8655 13.0996 14.6718 16.6326 22.1073 35.6784
38.1896
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9455 11.9823 12.9299 13.0732 13.6690 14.1628 33.2118 38.4347
38.7929
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0145 11.3053 12.9395 13.7133 14.5676 14.8893 29.9542 33.4472
34.2675
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0415 11.3672 12.4816 13.9012 14.6535 20.4145 23.8808 27.7796
30.1435
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6949 11.8172 12.2443 13.4393 14.3037 16.5389 25.7648 31.6202
34.9281
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3611 10.8367 13.8897 14.3657 14.7584 17.9876 26.7285 28.0817
31.8612
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6591 12.6916 12.6916 13.2191 14.4214 14.4214 24.6757 38.8456
41.6270
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0768 11.7378 12.4062 13.4416 14.3592 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 13.5333 13.5333 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 14.5398 15.5733 29.1566 34.7854
41.8189
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8033 12.9473 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 13.6878 13.8706 14.4288 14.9425 33.4084 38.5931
38.8730
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2530 11.9909 13.5754 14.5167 15.3887 15.5752 30.1593 33.6290
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 24.1574 28.0301
30.3199
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0654 12.4053 12.9309 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 15.6376 18.3042 27.0264 28.2533
31.9592
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9864 13.4301 13.4301 13.5647 15.2558 15.2558 25.0155 38.8310
41.7801
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6426 12.2619 13.0607 14.1799 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 = 0.30379569 Ry
hartree contribution = 14.33449543 Ry
xc contribution = -29.60768155 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00003590 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 : 2.05s CPU time, 2.11s wall time
init_run : 0.79s CPU
electrons : 1.09s CPU
Called by init_run:
wfcinit : 0.03s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 0.54s CPU ( 7 calls, 0.077 s avg)
sum_band : 0.33s CPU ( 7 calls, 0.047 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 : 0.01s CPU ( 7 calls, 0.002 s avg)
Called by c_bands:
init_us_2 : 0.02s CPU ( 300 calls, 0.000 s avg)
cegterg : 0.49s CPU ( 140 calls, 0.003 s avg)
Called by *egterg:
h_psi : 0.39s CPU ( 413 calls, 0.001 s avg)
s_psi : 0.02s CPU ( 413 calls, 0.000 s avg)
g_psi : 0.01s CPU ( 253 calls, 0.000 s avg)
cdiaghg : 0.07s CPU ( 393 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 413 calls, 0.000 s avg)
General routines
calbec : 0.01s CPU ( 553 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 112 calls, 0.000 s avg)
cft3s : 0.36s CPU ( 7260 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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