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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:26:55
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 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
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 530 269 81 8627 3055 539
Max 531 270 82 8628 3056 542
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 > 15.53MB
Estimated total allocated dynamical RAM > 31.07MB
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 ---
LDA+U Projector read from file
Starting wfc are 20 randomized atomic wfcs
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 47.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
--- 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) = 4.94794 0.69310 5.64104
spin 1
eigenvalues:
0.988 0.988 0.990 0.990 0.991
eigenvectors:
0.256 0.734 0.009 0.001 0.000
0.007 0.000 0.047 0.613 0.333
0.002 0.005 0.324 0.336 0.333
0.734 0.256 0.001 0.009 0.000
0.002 0.005 0.619 0.041 0.333
occupations:
0.988 -0.000 -0.000 -0.000 -0.000
-0.000 0.991 0.000 -0.000 -0.000
-0.000 0.000 0.991 0.000 -0.000
-0.000 -0.000 0.000 0.988 -0.000
-0.000 -0.000 -0.000 -0.000 0.991
spin 2
eigenvalues:
0.024 0.024 0.202 0.222 0.222
eigenvectors:
0.092 0.904 0.000 0.004 0.000
0.003 0.000 0.333 0.025 0.639
0.001 0.002 0.333 0.376 0.288
0.904 0.092 0.000 0.000 0.004
0.000 0.003 0.333 0.595 0.069
occupations:
0.025 -0.005 -0.005 0.000 -0.010
-0.005 0.214 -0.006 -0.009 0.006
-0.005 -0.006 0.214 0.009 0.006
0.000 -0.009 0.009 0.025 -0.000
-0.010 0.006 0.006 -0.000 0.214
atomic mag. moment = 4.254835
atom 4 Tr[ns(na)] (up, down, total) = 0.69237 4.94743 5.63981
spin 1
eigenvalues:
0.024 0.024 0.201 0.221 0.221
eigenvectors:
0.985 0.011 0.000 0.004 0.000
0.000 0.002 0.333 0.034 0.630
0.001 0.002 0.333 0.355 0.309
0.011 0.985 0.000 0.000 0.004
0.003 0.000 0.333 0.607 0.057
occupations:
0.025 -0.005 -0.005 0.000 -0.010
-0.005 0.214 -0.006 -0.009 0.006
-0.005 -0.006 0.214 0.009 0.006
0.000 -0.009 0.009 0.025 -0.000
-0.010 0.006 0.006 -0.000 0.214
spin 2
eigenvalues:
0.988 0.988 0.990 0.990 0.991
eigenvectors:
0.136 0.861 0.003 0.000 0.000
0.002 0.000 0.108 0.556 0.333
0.001 0.001 0.232 0.433 0.333
0.861 0.136 0.000 0.003 0.000
0.000 0.002 0.657 0.008 0.333
occupations:
0.988 -0.000 -0.000 -0.000 -0.000
-0.000 0.991 0.000 -0.000 -0.000
-0.000 0.000 0.991 0.000 -0.000
-0.000 -0.000 0.000 0.988 -0.000
-0.000 -0.000 -0.000 -0.000 0.991
atomic mag. moment = -4.255061
N of occupied +U levels = 11.280852
--- exit write_ns ---
Modify starting ns matrices according to input values
--- 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) = 4.94794 1.49128 6.43922
spin 1
eigenvalues:
0.988 0.988 0.990 0.990 0.991
eigenvectors:
0.286 0.704 0.009 0.001 0.000
0.007 0.000 0.024 0.636 0.333
0.001 0.005 0.376 0.284 0.333
0.704 0.286 0.001 0.009 0.000
0.002 0.005 0.590 0.070 0.333
occupations:
0.988 -0.000 -0.000 -0.000 -0.000
-0.000 0.991 0.000 -0.000 -0.000
-0.000 0.000 0.991 0.000 -0.000
-0.000 -0.000 0.000 0.988 -0.000
-0.000 -0.000 -0.000 -0.000 0.991
spin 2
eigenvalues:
0.024 0.024 0.222 0.222 1.000
eigenvectors:
0.035 0.960 0.004 0.000 0.000
0.003 0.000 0.038 0.626 0.333
0.002 0.001 0.346 0.318 0.333
0.960 0.035 0.000 0.004 0.000
0.000 0.003 0.612 0.052 0.333
occupations:
0.025 -0.005 -0.005 -0.000 -0.010
-0.005 0.480 0.260 -0.009 -0.260
-0.005 0.260 0.480 0.009 -0.260
-0.000 -0.009 0.009 0.025 -0.000
-0.010 -0.260 -0.260 -0.000 0.480
atomic mag. moment = 3.456661
atom 4 Tr[ns(na)] (up, down, total) = 1.49102 4.94743 6.43846
spin 1
eigenvalues:
0.024 0.024 0.221 0.221 1.000
eigenvectors:
0.995 0.001 0.004 0.000 0.000
0.001 0.002 0.025 0.639 0.333
0.001 0.002 0.376 0.288 0.333
0.001 0.995 0.000 0.004 0.000
0.003 0.000 0.595 0.069 0.333
occupations:
0.025 -0.005 -0.005 0.000 -0.010
-0.005 0.480 0.260 -0.009 -0.260
-0.005 0.260 0.480 0.009 -0.260
0.000 -0.009 0.009 0.025 -0.000
-0.010 -0.260 -0.260 -0.000 0.480
spin 2
eigenvalues:
0.988 0.988 0.990 0.990 0.991
eigenvectors:
0.130 0.867 0.003 0.000 0.000
0.002 0.000 0.133 0.532 0.333
0.001 0.001 0.202 0.463 0.333
0.867 0.130 0.000 0.003 0.000
0.000 0.002 0.662 0.002 0.333
occupations:
0.988 -0.000 -0.000 -0.000 -0.000
-0.000 0.991 0.000 -0.000 -0.000
-0.000 0.000 0.991 0.000 -0.000
-0.000 -0.000 0.000 0.988 -0.000
-0.000 -0.000 -0.000 -0.000 0.991
atomic mag. moment = -3.456413
N of occupied +U levels = 12.877674
--- exit write_ns ---
total cpu time spent up to now is 2.6 secs
total energy = -174.25589584 Ry
Harris-Foulkes estimate = -174.99826603 Ry
estimated scf accuracy < 2.17198664 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 8.48 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.76E-03, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total energy = -174.64112635 Ry
Harris-Foulkes estimate = -174.66240132 Ry
estimated scf accuracy < 0.25068647 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.22 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.95E-04, avg # of iterations = 2.8
total cpu time spent up to now is 4.2 secs
total energy = -174.66677372 Ry
Harris-Foulkes estimate = -174.65595729 Ry
estimated scf accuracy < 0.09884152 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.33 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.53E-04, avg # of iterations = 2.1
total cpu time spent up to now is 5.0 secs
total energy = -174.67436755 Ry
Harris-Foulkes estimate = -174.67930681 Ry
estimated scf accuracy < 0.01231063 Ry
total magnetization = -0.03 Bohr mag/cell
absolute magnetization = 7.39 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.40E-05, avg # of iterations = 2.4
total cpu time spent up to now is 5.8 secs
total energy = -174.67665216 Ry
Harris-Foulkes estimate = -174.67700549 Ry
estimated scf accuracy < 0.00106273 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.37 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.80E-06, avg # of iterations = 2.9
total cpu time spent up to now is 6.6 secs
total energy = -174.67672258 Ry
Harris-Foulkes estimate = -174.67680750 Ry
estimated scf accuracy < 0.00033458 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.36 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.19E-06, avg # of iterations = 2.2
total cpu time spent up to now is 7.5 secs
total energy = -174.67677795 Ry
Harris-Foulkes estimate = -174.67677500 Ry
estimated scf accuracy < 0.00003274 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.36 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 3.6
total cpu time spent up to now is 8.6 secs
total energy = -174.67679587 Ry
Harris-Foulkes estimate = -174.67679440 Ry
estimated scf accuracy < 0.00000551 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.36 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.97E-08, avg # of iterations = 2.1
Magnetic moment per site:
atom: 1 charge: 5.8468 magn: -0.0001 constr: 0.0000
atom: 2 charge: 5.8468 magn: -0.0001 constr: 0.0000
atom: 3 charge: 5.6981 magn: 3.3832 constr: 0.0000
atom: 4 charge: 5.6984 magn: -3.3831 constr: 0.0000
total cpu time spent up to now is 9.3 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) = 4.94975 1.04082 5.99056
spin 1
eigenvalues:
0.981 0.981 0.994 0.996 0.996
eigenvectors:
0.169 0.810 0.000 0.020 0.001
0.014 0.000 0.333 0.056 0.596
0.005 0.009 0.333 0.303 0.350
0.810 0.169 0.000 0.001 0.020
0.002 0.012 0.333 0.620 0.033
occupations:
0.982 -0.001 -0.001 -0.000 -0.002
-0.001 0.995 -0.001 -0.002 0.001
-0.001 -0.001 0.995 0.002 0.001
-0.000 -0.002 0.002 0.982 -0.000
-0.002 0.001 0.001 -0.000 0.995
spin 2
eigenvalues:
0.015 0.015 0.018 0.018 0.976
eigenvectors:
0.021 0.003 0.635 0.340 0.000
0.018 0.632 0.014 0.003 0.333
0.386 0.265 0.000 0.016 0.333
0.003 0.021 0.340 0.635 0.000
0.572 0.079 0.011 0.006 0.333
occupations:
0.018 0.000 0.000 -0.000 0.000
0.000 0.335 0.321 0.000 -0.321
0.000 0.321 0.335 -0.000 -0.321
-0.000 0.000 -0.000 0.018 -0.000
0.000 -0.321 -0.321 -0.000 0.335
atomic mag. moment = 3.908935
atom 4 Tr[ns(na)] (up, down, total) = 1.04086 4.94978 5.99064
spin 1
eigenvalues:
0.015 0.015 0.018 0.018 0.976
eigenvectors:
0.021 0.004 0.346 0.629 0.000
0.008 0.643 0.016 0.000 0.333
0.423 0.227 0.003 0.014 0.333
0.004 0.021 0.629 0.346 0.000
0.545 0.106 0.006 0.011 0.333
occupations:
0.018 0.000 0.000 -0.000 0.000
0.000 0.335 0.321 0.000 -0.321
0.000 0.321 0.335 -0.000 -0.321
-0.000 0.000 -0.000 0.018 -0.000
0.000 -0.321 -0.321 -0.000 0.335
spin 2
eigenvalues:
0.981 0.981 0.994 0.996 0.996
eigenvectors:
0.197 0.782 0.000 0.020 0.001
0.014 0.000 0.333 0.059 0.593
0.004 0.010 0.333 0.297 0.355
0.782 0.197 0.000 0.001 0.020
0.003 0.011 0.333 0.622 0.030
occupations:
0.982 -0.001 -0.001 -0.000 -0.002
-0.001 0.995 -0.001 -0.002 0.001
-0.001 -0.001 0.995 0.002 0.001
-0.000 -0.002 0.002 0.982 -0.000
-0.002 0.001 0.001 -0.000 0.995
atomic mag. moment = -3.908925
N of occupied +U levels = 11.981208
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7626 -7.5191 2.8009 5.0076 5.0076 5.4654 5.4654 6.7599
7.2952 7.2952 7.7840 7.8264 7.8264 9.4319 11.5886 13.1822
13.1822 14.7095 14.7095 15.5086
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-7.5543 -7.5340 3.7495 4.0887 4.7654 5.4251 5.4937 5.5849
5.7023 6.2794 6.8849 7.7010 7.8452 9.3537 13.2051 13.7083
14.7634 14.9909 17.3575 17.6820
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.5438 -7.5342 2.8787 4.1842 5.1105 5.2757 5.3277 5.5757
6.6209 6.6384 6.9361 7.6893 7.8323 9.4508 13.1712 13.7279
15.0697 15.1374 15.3219 16.7137
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2145 -8.1701 4.5309 4.9381 5.2175 5.2175 5.6792 5.6792
6.6662 6.6662 7.0760 7.9071 7.9071 9.1381 13.1988 13.1988
14.0835 14.3671 14.7081 14.7081
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7627 -7.5192 2.8008 5.0060 5.0060 5.4640 5.4640 6.7585
7.2940 7.2940 7.7839 7.8262 7.8262 9.4335 11.5886 13.1844
13.1844 14.7113 14.7113 15.5087
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-7.5545 -7.5342 3.7490 4.0889 4.7646 5.4252 5.4926 5.5828
5.7009 6.2795 6.8830 7.6994 7.8440 9.3558 13.2072 13.7108
14.7651 14.9927 17.3574 17.6820
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.5440 -7.5343 2.8784 4.1842 5.1089 5.2752 5.3270 5.5733
6.6208 6.6383 6.9341 7.6881 7.8310 9.4526 13.1733 13.7304
15.0715 15.1392 15.3220 16.7136
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2147 -8.1700 4.5304 4.9385 5.2154 5.2154 5.6778 5.6778
6.6666 6.6666 7.0746 7.9061 7.9061 9.1398 13.2010 13.2010
14.0830 14.3676 14.7098 14.7098
the Fermi energy is 10.3635 ev
! total energy = -174.67679926 Ry
Harris-Foulkes estimate = -174.67679677 Ry
estimated scf accuracy < 0.00000091 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.53338711 Ry
hartree contribution = 28.15547266 Ry
xc contribution = -65.89933903 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.04297535 Ry
smearing contrib. (-TS) = 0.00000000 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.36 Bohr mag/cell
convergence has been achieved in 9 iterations
Writing output data file feo_af.save
init_run : 1.66s CPU 1.67s WALL ( 1 calls)
electrons : 7.41s CPU 7.47s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.17s CPU 0.17s WALL ( 1 calls)
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 4.44s CPU 4.49s WALL ( 9 calls)
sum_band : 1.85s CPU 1.86s WALL ( 9 calls)
v_of_rho : 0.45s CPU 0.46s WALL ( 10 calls)
newd : 0.67s CPU 0.68s WALL ( 10 calls)
mix_rho : 0.05s CPU 0.06s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.05s WALL ( 152 calls)
cegterg : 4.34s CPU 4.40s WALL ( 72 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.00s WALL ( 72 calls)
addusdens : 0.93s CPU 0.93s WALL ( 9 calls)
Called by *egterg:
h_psi : 3.65s CPU 3.74s WALL ( 259 calls)
s_psi : 0.15s CPU 0.17s WALL ( 259 calls)
g_psi : 0.00s CPU 0.00s WALL ( 179 calls)
cdiaghg : 0.26s CPU 0.24s WALL ( 251 calls)
Called by h_psi:
h_psi:pot : 3.57s CPU 3.66s WALL ( 259 calls)
h_psi:calbec : 0.20s CPU 0.19s WALL ( 259 calls)
vloc_psi : 3.24s CPU 3.31s WALL ( 259 calls)
add_vuspsi : 0.13s CPU 0.16s WALL ( 259 calls)
vhpsi : 0.07s CPU 0.08s WALL ( 259 calls)
General routines
calbec : 0.36s CPU 0.33s WALL ( 662 calls)
fft : 0.24s CPU 0.23s WALL ( 160 calls)
ffts : 0.01s CPU 0.02s WALL ( 38 calls)
fftw : 3.52s CPU 3.62s WALL ( 8432 calls)
interpolate : 0.08s CPU 0.08s WALL ( 38 calls)
davcio : 0.00s CPU 0.00s WALL ( 24 calls)
Parallel routines
fft_scatter : 0.55s CPU 0.56s WALL ( 8630 calls)
Hubbard U routines
new_ns : 0.02s CPU 0.02s WALL ( 9 calls)
vhpsi : 0.07s CPU 0.08s WALL ( 259 calls)
PWSCF : 9.29s CPU 9.37s WALL
This run was terminated on: 9:27: 5 8Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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