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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:25:42
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 265 134 40 4313 1527 268
Max 266 135 41 4315 1528 271
Sum 1061 539 163 17255 6111 1081
bravais-lattice index = 0
lattice parameter (alat) = 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 ( 1 1 0 0 0 0)
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 alat)
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/alat)
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:
/home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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:
/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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:
/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Fe1 2 4.3000 0.0000 0.0000 0.0000
Fe2 2 4.3000 0.0000 0.0000 0.0000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat 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= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
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
Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 8.00Mb
Estimated total allocated dynamical RAM > 32.01Mb
Generating pointlists ...
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 27.99905, renormalised to 28.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.30000000
alpha( 2) = 0.00000000
U( 3) = 4.30000000
alpha( 3) = 0.00000000
atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
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
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
spin 2
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
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
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
atomic mag. moment = 4.000000
atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000
spin 1
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
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
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
spin 2
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
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
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
atomic mag. moment = -4.000000
N of occupied +U levels = 12.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 randomized atomic wfcs
total cpu time spent up to now is 1.1 secs
per-process dynamical memory: 29.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.30000000
alpha( 2) = 0.00000000
U( 3) = 4.30000000
alpha( 3) = 0.00000000
atom 3 Tr[ns(na)] (up, down, total) = 5.00239 1.12044 6.12282
spin 1
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.282 0.361 0.191 0.166 0.000
0.024 0.214 0.392 0.036 0.333
0.229 0.009 0.022 0.407 0.333
0.361 0.282 0.166 0.191 0.000
0.104 0.134 0.229 0.200 0.333
occupations:
0.999 0.001 0.001 -0.000 0.002
0.001 1.001 0.001 0.002 -0.001
0.001 0.001 1.001 -0.002 -0.001
-0.000 0.002 -0.002 0.999 -0.000
0.002 -0.001 -0.001 -0.000 1.001
spin 2
eigenvalues:
0.155 0.155 0.257 0.276 0.276
eigenvectors:
0.128 0.864 0.000 0.007 0.000
0.005 0.000 0.333 0.059 0.603
0.002 0.003 0.333 0.303 0.358
0.864 0.128 0.000 0.000 0.007
0.001 0.004 0.333 0.630 0.032
occupations:
0.156 -0.004 -0.004 -0.000 -0.009
-0.004 0.269 -0.006 -0.007 0.006
-0.004 -0.006 0.269 0.007 0.006
-0.000 -0.007 0.007 0.156 -0.000
-0.009 0.006 0.006 -0.000 0.269
atomic mag. moment = 3.881948
atom 4 Tr[ns(na)] (up, down, total) = 1.12136 5.00236 6.12372
spin 1
eigenvalues:
0.155 0.155 0.257 0.277 0.277
eigenvectors:
0.093 0.900 0.000 0.007 0.000
0.005 0.000 0.333 0.079 0.582
0.002 0.003 0.333 0.270 0.391
0.900 0.093 0.000 0.000 0.007
0.000 0.005 0.333 0.643 0.019
occupations:
0.156 -0.004 -0.004 -0.000 -0.009
-0.004 0.270 -0.006 -0.008 0.006
-0.004 -0.006 0.270 0.008 0.006
-0.000 -0.008 0.008 0.156 -0.000
-0.009 0.006 0.006 -0.000 0.270
spin 2
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.190 0.450 0.184 0.176 0.000
0.049 0.191 0.396 0.031 0.333
0.239 0.001 0.026 0.400 0.333
0.450 0.190 0.176 0.184 0.000
0.071 0.169 0.218 0.209 0.333
occupations:
0.999 0.001 0.001 -0.000 0.002
0.001 1.001 0.001 0.002 -0.001
0.001 0.001 1.001 -0.002 -0.001
-0.000 0.002 -0.002 0.999 -0.000
0.002 -0.001 -0.001 -0.000 1.001
atomic mag. moment = -3.880998
N of occupied +U levels = 12.246542
--- exit write_ns ---
total cpu time spent up to now is 1.6 secs
total energy = -173.87035743 Ry
Harris-Foulkes estimate = -174.93498743 Ry
estimated scf accuracy < 2.39612635 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 8.54 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.56E-03, avg # of iterations = 2.4
total cpu time spent up to now is 2.2 secs
total energy = -174.41192660 Ry
Harris-Foulkes estimate = -174.42138098 Ry
estimated scf accuracy < 0.16385623 Ry
total magnetization = 0.02 Bohr mag/cell
absolute magnetization = 7.23 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.85E-04, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total energy = -174.44086666 Ry
Harris-Foulkes estimate = -174.42828174 Ry
estimated scf accuracy < 0.04803653 Ry
total magnetization = -0.12 Bohr mag/cell
absolute magnetization = 7.36 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.72E-04, avg # of iterations = 1.9
total cpu time spent up to now is 3.3 secs
total energy = -174.44503468 Ry
Harris-Foulkes estimate = -174.46170500 Ry
estimated scf accuracy < 0.29763830 Ry
total magnetization = 0.80 Bohr mag/cell
absolute magnetization = 7.34 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.72E-04, avg # of iterations = 1.4
total cpu time spent up to now is 3.8 secs
total energy = -174.45635811 Ry
Harris-Foulkes estimate = -174.45441084 Ry
estimated scf accuracy < 0.01289527 Ry
total magnetization = 0.12 Bohr mag/cell
absolute magnetization = 7.34 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.61E-05, avg # of iterations = 1.2
total cpu time spent up to now is 4.3 secs
total energy = -174.45948542 Ry
Harris-Foulkes estimate = -174.45707011 Ry
estimated scf accuracy < 0.00553844 Ry
total magnetization = -0.05 Bohr mag/cell
absolute magnetization = 7.33 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.98E-05, avg # of iterations = 1.0
total cpu time spent up to now is 4.8 secs
total energy = -174.46143383 Ry
Harris-Foulkes estimate = -174.46055656 Ry
estimated scf accuracy < 0.01416516 Ry
total magnetization = 0.15 Bohr mag/cell
absolute magnetization = 7.33 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.98E-05, avg # of iterations = 1.2
total cpu time spent up to now is 5.3 secs
total energy = -174.46768550 Ry
Harris-Foulkes estimate = -174.46834293 Ry
estimated scf accuracy < 0.01887721 Ry
total magnetization = 0.23 Bohr mag/cell
absolute magnetization = 7.28 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.98E-05, avg # of iterations = 1.0
negative rho (up, down): 1.358E-04 1.662E-04
total cpu time spent up to now is 5.8 secs
total energy = -174.46552583 Ry
Harris-Foulkes estimate = -174.46806420 Ry
estimated scf accuracy < 0.00058465 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.28 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.09E-06, avg # of iterations = 2.8
total cpu time spent up to now is 6.3 secs
total energy = -174.46861524 Ry
Harris-Foulkes estimate = -174.46822763 Ry
estimated scf accuracy < 0.00167563 Ry
total magnetization = 0.04 Bohr mag/cell
absolute magnetization = 7.22 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.09E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.0 secs
total energy = -174.46871521 Ry
Harris-Foulkes estimate = -174.46905055 Ry
estimated scf accuracy < 0.00074278 Ry
total magnetization = 0.05 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.09E-06, avg # of iterations = 1.0
total cpu time spent up to now is 7.7 secs
total energy = -174.46902249 Ry
Harris-Foulkes estimate = -174.46890491 Ry
estimated scf accuracy < 0.00025994 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.23 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.28E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.2 secs
total energy = -174.46908726 Ry
Harris-Foulkes estimate = -174.46904570 Ry
estimated scf accuracy < 0.00006975 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.24 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.49E-07, avg # of iterations = 1.9
total cpu time spent up to now is 8.8 secs
total energy = -174.46911416 Ry
Harris-Foulkes estimate = -174.46911595 Ry
estimated scf accuracy < 0.00000255 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.24 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.12E-09, avg # of iterations = 4.0
total cpu time spent up to now is 9.6 secs
total energy = -174.46911848 Ry
Harris-Foulkes estimate = -174.46911774 Ry
estimated scf accuracy < 0.00000646 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.24 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.12E-09, avg # of iterations = 1.1
Magnetic moment per site:
atom: 1 charge: 5.8390 magn: 0.0001 constr: 0.0000
atom: 2 charge: 5.8390 magn: 0.0001 constr: 0.0000
atom: 3 charge: 5.6870 magn: 3.3397 constr: 0.0000
atom: 4 charge: 5.6857 magn: -3.3409 constr: 0.0000
total cpu time spent up to now is 10.1 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.30000000
alpha( 2) = 0.00000000
U( 3) = 4.30000000
alpha( 3) = 0.00000000
atom 3 Tr[ns(na)] (up, down, total) = 4.99039 1.84911 6.83950
spin 1
eigenvalues:
0.993 0.993 1.001 1.001 1.003
eigenvectors:
0.062 0.838 0.077 0.023 0.000
0.062 0.004 0.438 0.162 0.333
0.033 0.034 0.000 0.600 0.333
0.838 0.062 0.023 0.077 0.000
0.005 0.062 0.461 0.139 0.333
occupations:
0.994 0.001 0.001 -0.000 0.002
0.001 1.001 0.001 0.002 -0.001
0.001 0.001 1.001 -0.002 -0.001
-0.000 0.002 -0.002 0.994 -0.000
0.002 -0.001 -0.001 -0.000 1.001
spin 2
eigenvalues:
0.133 0.261 0.261 0.597 0.597
eigenvectors:
0.000 0.240 0.599 0.139 0.022
0.333 0.108 0.000 0.011 0.548
0.333 0.023 0.085 0.346 0.213
0.000 0.599 0.240 0.022 0.139
0.333 0.031 0.077 0.481 0.078
occupations:
0.315 -0.050 -0.050 -0.000 -0.101
-0.050 0.406 -0.137 -0.087 0.137
-0.050 -0.137 0.406 0.087 0.137
-0.000 -0.087 0.087 0.315 -0.000
-0.101 0.137 0.137 -0.000 0.406
atomic mag. moment = 3.141286
atom 4 Tr[ns(na)] (up, down, total) = 1.84766 4.99039 6.83805
spin 1
eigenvalues:
0.133 0.261 0.261 0.597 0.597
eigenvectors:
0.000 0.367 0.471 0.136 0.026
0.333 0.104 0.004 0.007 0.552
0.333 0.011 0.097 0.363 0.196
0.000 0.471 0.367 0.026 0.136
0.333 0.047 0.061 0.469 0.090
occupations:
0.315 -0.050 -0.050 -0.000 -0.101
-0.050 0.406 -0.137 -0.087 0.137
-0.050 -0.137 0.406 0.087 0.137
-0.000 -0.087 0.087 0.315 -0.000
-0.101 0.137 0.137 -0.000 0.406
spin 2
eigenvalues:
0.993 0.993 1.001 1.001 1.003
eigenvectors:
0.033 0.867 0.069 0.031 0.000
0.060 0.007 0.484 0.116 0.333
0.038 0.029 0.003 0.597 0.333
0.867 0.033 0.031 0.069 0.000
0.002 0.064 0.413 0.187 0.333
occupations:
0.994 0.001 0.001 -0.000 0.002
0.001 1.001 0.001 0.002 -0.001
0.001 0.001 1.001 -0.002 -0.001
-0.000 0.002 -0.002 0.994 -0.000
0.002 -0.001 -0.001 -0.000 1.001
atomic mag. moment = -3.142727
N of occupied +U levels = 13.677554
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7989 -7.5720 1.9756 3.8664 3.8664 5.8130 5.8130 6.4601
7.7572 7.7757 7.7757 8.4981 8.4981 10.5510 10.5510 11.5441
12.6394 13.4407 13.4407 15.3622
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0977 -7.4229 2.6423 3.4840 3.9665 4.1098 5.5753 5.7108
6.2402 6.3273 7.3159 8.6787 9.1432 10.3349 11.4436 12.9797
13.2244 13.3097 17.3234 17.6706
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.9397 -7.5727 1.9080 3.9436 4.0319 4.1601 5.2351 6.3186
6.5865 6.5974 6.8749 8.6384 8.9495 10.5394 11.5268 12.9858
13.5027 13.6690 15.3607 16.6735
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2827 -8.2013 3.1131 3.9903 3.9903 5.2626 5.8615 5.8615
6.9296 6.9296 6.9554 9.4050 9.4050 10.4636 10.4636 12.2842
13.1904 13.1904 14.0557 14.4189
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7987 -7.5717 1.9759 3.8675 3.8675 5.8145 5.8145 6.4605
7.7575 7.7759 7.7759 8.4983 8.4983 10.5507 10.5507 11.5442
12.6374 13.4393 13.4393 15.3622
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0974 -7.4228 2.6431 3.4847 3.9666 4.1106 5.5762 5.7109
6.2401 6.3294 7.3172 8.6795 9.1438 10.3345 11.4432 12.9777
13.2226 13.3079 17.3235 17.6707
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.9395 -7.5725 1.9086 3.9444 4.0326 4.1602 5.2359 6.3207
6.5867 6.5976 6.8762 8.6386 8.9498 10.5391 11.5265 12.9838
13.5010 13.6674 15.3608 16.6736
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2824 -8.2012 3.1139 3.9915 3.9915 5.2623 5.8630 5.8630
6.9294 6.9294 6.9558 9.4056 9.4056 10.4632 10.4632 12.2825
13.1888 13.1888 14.0560 14.4185
the Fermi energy is 10.5769 ev
! total energy = -174.46911895 Ry
Harris-Foulkes estimate = -174.46911926 Ry
estimated scf accuracy < 0.00000099 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.56964651 Ry
hartree contribution = 27.93629798 Ry
xc contribution = -65.77857721 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.31340212 Ry
smearing contrib. (-TS) = -0.00059300 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.24 Bohr mag/cell
convergence has been achieved in 16 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00011115 -0.00011115 -0.00011115
atom 2 type 1 force = 0.00011115 0.00011115 0.00011115
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 3 force = -0.00000000 0.00000000 0.00000000
Total force = 0.000272 Total SCF correction = 0.002156
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -139.01
-0.00094494 -0.00007906 -0.00007906 -139.01 -11.63 -11.63
-0.00007906 -0.00094494 -0.00007906 -11.63 -139.01 -11.63
-0.00007906 -0.00007906 -0.00094494 -11.63 -11.63 -139.01
Writing output data file feo_af.save
init_run : 0.76s CPU 0.89s WALL ( 1 calls)
electrons : 8.20s CPU 8.98s WALL ( 1 calls)
forces : 0.24s CPU 0.26s WALL ( 1 calls)
stress : 0.84s CPU 0.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.13s CPU 0.15s WALL ( 1 calls)
potinit : 0.06s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 4.89s CPU 5.35s WALL ( 16 calls)
sum_band : 2.16s CPU 2.36s WALL ( 16 calls)
v_of_rho : 0.42s CPU 0.45s WALL ( 17 calls)
newd : 0.66s CPU 0.71s WALL ( 17 calls)
mix_rho : 0.08s CPU 0.08s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.07s WALL ( 368 calls)
cegterg : 4.79s CPU 5.23s WALL ( 128 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 128 calls)
addusdens : 1.14s CPU 1.20s WALL ( 16 calls)
Called by *egterg:
h_psi : 3.91s CPU 4.25s WALL ( 371 calls)
s_psi : 0.23s CPU 0.25s WALL ( 459 calls)
g_psi : 0.01s CPU 0.00s WALL ( 235 calls)
cdiaghg : 0.34s CPU 0.38s WALL ( 363 calls)
Called by h_psi:
h_psi:pot : 3.82s CPU 4.14s WALL ( 371 calls)
h_psi:calbec : 0.26s CPU 0.27s WALL ( 371 calls)
vloc_psi : 3.37s CPU 3.67s WALL ( 371 calls)
add_vuspsi : 0.19s CPU 0.19s WALL ( 371 calls)
vhpsi : 0.09s CPU 0.10s WALL ( 371 calls)
General routines
calbec : 0.66s CPU 0.74s WALL ( 2430 calls)
fft : 0.25s CPU 0.32s WALL ( 289 calls)
ffts : 0.04s CPU 0.03s WALL ( 66 calls)
fftw : 3.67s CPU 4.12s WALL ( 14040 calls)
interpolate : 0.10s CPU 0.10s WALL ( 66 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.54s CPU 0.86s WALL ( 14395 calls)
Hubbard U routines
new_ns : 0.02s CPU 0.02s WALL ( 16 calls)
vhpsi : 0.09s CPU 0.10s WALL ( 371 calls)
force_hub : 0.06s CPU 0.06s WALL ( 1 calls)
stres_hub : 0.37s CPU 0.40s WALL ( 1 calls)
PWSCF : 10.32s CPU 11.33s WALL
This run was terminated on: 15:25:53 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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