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|
Program PWSCF v.4.0 starts ...
Today is 28Apr2008 at 16:17:46
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
bravais-lattice index = 0
lattice parameter (a_0) = 8.1900 a.u.
unit-cell volume = 274.6766 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 28.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 8.190000 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 0.500000 1.000000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 1.000000 0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -0.500000 -0.500000 1.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( 1.500000 -0.500000 -0.500000 )
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Fe read from file Fe.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 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
PseudoPot. # 3 for Fe read from file Fe.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 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
O1 6.00 1.00000 O ( 1.00)
Fe1 8.00 1.00000 Fe( 1.00)
Fe2 8.00 1.00000 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
O1 0.000
Fe1 0.500
Fe2 -0.500
LDA+U calculation, Hubbard_lmax = 2
atomic species L Hubbard U Hubbard alpha
Fe1 2 0.000000 0.000000
Fe2 2 0.000000 0.000000
12 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
number of k points= 8 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 6) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
k( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
G cutoff = 407.7738 ( 17255 G-vectors) FFT grid: ( 50, 50, 50)
G cutoff = 203.8869 ( 6111 G-vectors) smooth grid: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb ( 780, 20)
Atomic wavefunctions 0.24 Mb ( 780, 20)
NL pseudopotentials 0.62 Mb ( 780, 52)
Each V/rho on FFT grid 3.81 Mb ( 125000, 2)
Each G-vector array 0.13 Mb ( 17255)
G-vector shells 0.00 Mb ( 342)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.95 Mb ( 780, 80)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.02 Mb ( 52, 20)
Arrays for rho mixing 15.26 Mb ( 125000, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 27.99905, renormalised to 28.00000
Parameters of the lda+U calculation:
Number of iteration with fixed ns = 0
Starting ns and Hubbard U :
enter write_ns
U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
atom 3 Tr[ns(na)]= 6.0000000
atom 3 spin 1
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 3 spin 2
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 4 Tr[ns(na)]= 6.0000000
atom 4 spin 1
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 4 spin 2
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
nsum = 12.0000000
exit write_ns
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 atomic wfcs
total cpu time spent up to now is 2.70 secs
per-process dynamical memory: 28.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.2
enter write_ns
U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
atom 3 Tr[ns(na)]= 6.4251862
atom 3 spin 1
eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445
eigenvectors
1 -0.9018069 0.1812386 0.0436787 -0.3184358 0.2249173
2 -0.3184358 -0.1550740 0.2344942 0.9018069 0.0794202
3 0.1838967 -0.2796812 0.7712377 -0.2269912 0.4915565
4 0.2269912 0.7290746 -0.1223263 0.1838967 0.6067483
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
occupations
0.988 0.001 0.001 0.000 0.002
0.001 0.997 0.001 0.002 -0.001
0.001 0.001 0.997 -0.002 -0.001
0.000 0.002 -0.002 0.988 0.000
0.002 -0.001 -0.001 0.000 0.997
atom 3 spin 2
eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349
eigenvectors
1 0.9716143 0.0399371 0.0170375 0.2254646 0.0569746
2 -0.2254646 0.0427310 -0.0559520 0.9716143 -0.0132211
3 -0.0591782 -0.0610240 0.7338195 0.0403645 0.6727954
4 -0.0403645 0.8121095 -0.3532064 -0.0591782 0.4589031
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
occupations
0.201 -0.004 -0.004 0.000 -0.008
-0.004 0.353 0.020 -0.007 -0.020
-0.004 0.020 0.353 0.007 -0.020
0.000 -0.007 0.007 0.201 0.000
-0.008 -0.020 -0.020 0.000 0.353
atom 4 Tr[ns(na)]= 6.4251862
atom 4 spin 1
eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349
eigenvectors
1 0.9746728 0.0393355 0.0178185 0.2118528 0.0571540
2 -0.2118528 0.0432854 -0.0557082 0.9746728 -0.0124229
3 -0.0285067 -0.4849917 0.8090835 0.0657170 0.3240919
4 -0.0657170 0.6542391 0.0928955 -0.0285067 0.7471347
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
occupations
0.201 -0.004 -0.004 0.000 -0.008
-0.004 0.353 0.020 -0.007 -0.020
-0.004 0.020 0.353 0.007 -0.020
0.000 -0.007 0.007 0.201 0.000
-0.008 -0.020 -0.020 0.000 0.353
atom 4 spin 2
eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445
eigenvectors
1 -0.8988060 0.1826731 0.0414957 -0.3268099 0.2241688
2 -0.3268099 -0.1533815 0.2348903 0.8988060 0.0815088
3 0.2491024 -0.0203584 0.6862100 -0.1526139 0.6658516
4 -0.1526139 -0.7806131 0.3726757 -0.2491024 -0.4079374
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
occupations
0.988 0.001 0.001 0.000 0.002
0.001 0.997 0.001 0.002 -0.001
0.001 0.001 0.997 -0.002 -0.001
0.000 0.002 -0.002 0.988 0.000
0.002 -0.001 -0.001 0.000 0.997
nsum = 12.8503725
exit write_ns
total cpu time spent up to now is 4.49 secs
total energy = -174.41116749 Ry
Harris-Foulkes estimate = -175.24062365 Ry
estimated scf accuracy < 1.83907829 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.80 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.57E-03, avg # of iterations = 2.0
total cpu time spent up to now is 6.53 secs
total energy = -174.80132266 Ry
Harris-Foulkes estimate = -174.82982858 Ry
estimated scf accuracy < 0.10915999 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 6.81 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.90E-04, avg # of iterations = 2.0
total cpu time spent up to now is 8.28 secs
total energy = -174.82215071 Ry
Harris-Foulkes estimate = -174.81940173 Ry
estimated scf accuracy < 0.01925761 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.04 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.88E-05, avg # of iterations = 1.8
total cpu time spent up to now is 9.97 secs
total energy = -174.82396919 Ry
Harris-Foulkes estimate = -174.82416263 Ry
estimated scf accuracy < 0.00166244 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.05 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.94E-06, avg # of iterations = 3.0
total cpu time spent up to now is 11.86 secs
total energy = -174.82455754 Ry
Harris-Foulkes estimate = -174.82440517 Ry
estimated scf accuracy < 0.00042492 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.08 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.52E-06, avg # of iterations = 2.0
total cpu time spent up to now is 13.64 secs
total energy = -174.82463767 Ry
Harris-Foulkes estimate = -174.82463510 Ry
estimated scf accuracy < 0.00003442 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.08 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.23E-07, avg # of iterations = 3.2
total cpu time spent up to now is 15.65 secs
total energy = -174.82465009 Ry
Harris-Foulkes estimate = -174.82465934 Ry
estimated scf accuracy < 0.00003428 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.09 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.22E-07, avg # of iterations = 3.5
total cpu time spent up to now is 17.44 secs
total energy = -174.82465720 Ry
Harris-Foulkes estimate = -174.82465702 Ry
estimated scf accuracy < 0.00000105 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.09 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.76E-09, avg # of iterations = 3.8
total cpu time spent up to now is 19.35 secs
End of self-consistent calculation
enter write_ns
U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
atom 3 Tr[ns(na)]= 6.9389790
atom 3 spin 1
eigenvalues: 0.9856388 0.9856388 0.9995005 0.9995005 0.9999704
eigenvectors
1 -0.9703422 0.0769323 0.0371688 -0.1952354 0.1141011
2 -0.1952354 -0.0873358 0.1102932 0.9703422 0.0229575
3 0.0955956 -0.2481788 0.7901569 -0.1057386 0.5419781
4 -0.1057386 -0.7691085 0.1696251 -0.0955956 -0.5994834
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
occupations
0.986 0.001 0.001 0.000 0.002
0.001 0.999 0.000 0.001 0.000
0.001 0.000 0.999 -0.001 0.000
0.000 0.001 -0.001 0.986 0.000
0.002 0.000 0.000 0.000 0.999
atom 3 spin 2
eigenvalues: 0.3300323 0.3300323 0.4304625 0.4391014 0.4391014
eigenvectors
1 0.9010186 0.2093506 0.0797170 0.2332872 0.2890676
2 0.2332872 -0.2129179 0.2877619 -0.9010186 0.0748439
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
4 0.3117275 -0.6680169 0.0202509 0.1912290 -0.6477660
5 0.1912290 0.3622960 -0.7596676 -0.3117275 -0.3973716
occupations
0.345 -0.015 -0.015 0.000 -0.030
-0.015 0.426 0.002 -0.026 -0.002
-0.015 0.002 0.426 0.026 -0.002
0.000 -0.026 0.026 0.345 0.000
-0.030 -0.002 -0.002 0.000 0.426
atom 4 Tr[ns(na)]= 6.9389553
atom 4 spin 1
eigenvalues: 0.3300313 0.3300313 0.4304584 0.4390928 0.4390928
eigenvectors
1 0.9075044 0.2029843 0.0881745 0.2066033 0.2911588
2 0.2066033 -0.2190082 0.2852936 -0.9075044 0.0662855
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
4 0.3229471 -0.6443763 -0.0266800 0.1716274 -0.6710563
5 0.1716274 0.4028383 -0.7594654 -0.3229471 -0.3566271
occupations
0.345 -0.015 -0.015 0.000 -0.030
-0.015 0.426 0.002 -0.026 -0.002
-0.015 0.002 0.426 0.026 -0.002
0.000 -0.026 0.026 0.345 0.000
-0.030 -0.002 -0.002 0.000 0.426
atom 4 spin 2
eigenvalues: 0.9856386 0.9856386 0.9995005 0.9995005 0.9999704
eigenvectors
1 0.9470929 -0.0849674 -0.0263988 0.2875695 -0.1113662
2 -0.2875695 -0.0795387 0.1133533 0.9470929 0.0338146
3 -0.0945987 0.2553819 -0.7917133 0.1066296 -0.5363314
4 0.1066296 0.7667469 -0.1622062 0.0945987 0.6045407
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
occupations
0.986 0.001 0.001 0.000 0.002
0.001 0.999 0.000 0.001 0.000
0.001 0.000 0.999 -0.001 0.000
0.000 0.001 -0.001 0.986 0.000
0.002 0.000 0.000 0.000 0.999
nsum = 13.8779343
exit write_ns
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.9531 -7.7466 2.7539 5.1279 5.1279 7.5763 7.5999 7.5999
7.7781 7.7781 8.0650 8.9386 8.9386 11.0567 11.0567 11.2577
11.5025 12.8933 12.8933 15.3690
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3837 6.0705
7.7222 8.2473 8.6477 9.6396 9.8408 10.4291 11.7001 11.8246
12.6014 12.6283 17.2954 17.6038
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.7619 -7.7503 2.7897 4.0522 5.1682 5.1907 6.4321 6.4448
7.1583 8.2356 8.5574 9.3831 9.6067 10.7263 11.7103 11.8183
13.0243 13.0945 15.3293 16.7013
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.4145 -8.3805 4.4377 4.8298 5.5355 5.5355 6.5044 6.5044
7.8486 7.8486 8.2986 9.9326 9.9326 10.9601 10.9723 10.9723
12.4960 12.4960 13.9941 14.2632
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.9531 -7.7466 2.7539 5.1279 5.1279 7.5763 7.5999 7.5999
7.7781 7.7781 8.0650 8.9386 8.9386 11.0567 11.0567 11.2577
11.5025 12.8933 12.8933 15.3690
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3837 6.0705
7.7223 8.2473 8.6477 9.6396 9.8408 10.4291 11.7001 11.8246
12.6014 12.6283 17.2954 17.6038
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.7619 -7.7503 2.7897 4.0522 5.1682 5.1907 6.4321 6.4448
7.1583 8.2356 8.5574 9.3831 9.6067 10.7263 11.7103 11.8183
13.0243 13.0945 15.3293 16.7013
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.4145 -8.3805 4.4377 4.8298 5.5355 5.5355 6.5044 6.5044
7.8486 7.8486 8.2987 9.9326 9.9326 10.9601 10.9723 10.9723
12.4959 12.4959 13.9941 14.2632
the Fermi energy is 10.9768 ev
! total energy = -174.82465792 Ry
Harris-Foulkes estimate = -174.82465763 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.56215155 Ry
hartree contribution = 27.86074716 Ry
xc contribution = -65.73507747 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.00000000 Ry
smearing contrib. (-TS) = -0.00318382 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.09 Bohr mag/cell
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000174 -0.00000174 -0.00000174
atom 2 type 1 force = 0.00000174 0.00000174 0.00000174
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000004 Total SCF correction = 0.000034
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -236.31
-0.00160642 0.00014872 0.00014872 -236.31 21.88 21.88
0.00014872 -0.00160642 0.00014872 21.88 -236.31 21.88
0.00014872 0.00014872 -0.00160642 21.88 21.88 -236.31
Writing output data file feo_af.save
PWSCF : 23.26s CPU time, 24.50s wall time
init_run : 2.63s CPU
electrons : 16.65s CPU
forces : 0.70s CPU
stress : 3.11s CPU
Called by init_run:
wfcinit : 0.39s CPU
potinit : 0.12s CPU
Called by electrons:
c_bands : 8.97s CPU ( 9 calls, 0.997 s avg)
sum_band : 4.95s CPU ( 9 calls, 0.550 s avg)
v_of_rho : 0.48s CPU ( 10 calls, 0.048 s avg)
newd : 1.78s CPU ( 10 calls, 0.178 s avg)
mix_rho : 0.25s CPU ( 9 calls, 0.028 s avg)
Called by c_bands:
init_us_2 : 0.24s CPU ( 256 calls, 0.001 s avg)
cegterg : 8.68s CPU ( 72 calls, 0.121 s avg)
Called by *egterg:
h_psi : 7.86s CPU ( 276 calls, 0.028 s avg)
s_psi : 0.31s CPU ( 364 calls, 0.001 s avg)
g_psi : 0.06s CPU ( 196 calls, 0.000 s avg)
cdiaghg : 0.30s CPU ( 268 calls, 0.001 s avg)
Called by h_psi:
add_vuspsi : 0.21s CPU ( 276 calls, 0.001 s avg)
General routines
calbec : 0.39s CPU ( 452 calls, 0.001 s avg)
cft3 : 0.89s CPU ( 152 calls, 0.006 s avg)
cft3s : 7.92s CPU ( 8670 calls, 0.001 s avg)
interpolate : 0.36s CPU ( 38 calls, 0.009 s avg)
davcio : 0.00s CPU ( 720 calls, 0.000 s avg)
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