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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:25:53
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 ---
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) = 5.00239 1.86369 6.86607
spin 1
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.452 0.191 0.220 0.137 0.000
0.001 0.237 0.370 0.059 0.333
0.189 0.049 0.009 0.420 0.333
0.191 0.452 0.137 0.220 0.000
0.167 0.071 0.264 0.164 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 0.276 0.276 1.000
eigenvectors:
0.016 0.976 0.007 0.000 0.000
0.004 0.001 0.057 0.604 0.333
0.003 0.002 0.307 0.355 0.333
0.976 0.016 0.000 0.007 0.000
0.000 0.005 0.629 0.033 0.333
occupations:
0.156 -0.004 -0.004 -0.000 -0.009
-0.004 0.517 0.241 -0.007 -0.241
-0.004 0.241 0.517 0.007 -0.241
-0.000 -0.007 0.007 0.156 -0.000
-0.009 -0.241 -0.241 -0.000 0.517
atomic mag. moment = 3.138699
atom 4 Tr[ns(na)] (up, down, total) = 1.86432 5.00236 6.86668
spin 1
eigenvalues:
0.155 0.155 0.277 0.277 1.000
eigenvectors:
0.168 0.824 0.008 0.000 0.000
0.005 0.000 0.102 0.560 0.333
0.002 0.003 0.239 0.423 0.333
0.824 0.168 0.000 0.008 0.000
0.001 0.004 0.652 0.010 0.333
occupations:
0.156 -0.004 -0.004 -0.000 -0.009
-0.004 0.517 0.241 -0.008 -0.241
-0.004 0.241 0.517 0.008 -0.241
-0.000 -0.008 0.008 0.156 -0.000
-0.009 -0.241 -0.241 -0.000 0.517
spin 2
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.126 0.514 0.117 0.243 0.000
0.074 0.166 0.424 0.003 0.333
0.239 0.001 0.078 0.349 0.333
0.514 0.126 0.243 0.117 0.000
0.047 0.193 0.138 0.288 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 = -3.138033
N of occupied +U levels = 13.732755
--- exit write_ns ---
total cpu time spent up to now is 1.7 secs
total energy = -174.07160271 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 = -174.49875101 Ry
Harris-Foulkes estimate = -174.52845408 Ry
estimated scf accuracy < 0.27103436 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.16 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.68E-04, avg # of iterations = 2.2
total cpu time spent up to now is 2.8 secs
total energy = -174.52688921 Ry
Harris-Foulkes estimate = -174.51768414 Ry
estimated scf accuracy < 0.09619945 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 = 3.44E-04, avg # of iterations = 2.0
total cpu time spent up to now is 3.3 secs
total energy = -174.53582842 Ry
Harris-Foulkes estimate = -174.53635774 Ry
estimated scf accuracy < 0.00292506 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.34 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 2.9
total cpu time spent up to now is 3.9 secs
total energy = -174.53656434 Ry
Harris-Foulkes estimate = -174.53644051 Ry
estimated scf accuracy < 0.00115961 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 7.33 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.14E-06, avg # of iterations = 2.1
total cpu time spent up to now is 4.4 secs
total energy = -174.53675847 Ry
Harris-Foulkes estimate = -174.53672774 Ry
estimated scf accuracy < 0.00051715 Ry
total magnetization = 0.02 Bohr mag/cell
absolute magnetization = 7.32 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.85E-06, avg # of iterations = 1.6
total cpu time spent up to now is 5.0 secs
total energy = -174.53682113 Ry
Harris-Foulkes estimate = -174.53682529 Ry
estimated scf accuracy < 0.00005688 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.32 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 3.6
total cpu time spent up to now is 5.6 secs
total energy = -174.53684972 Ry
Harris-Foulkes estimate = -174.53684582 Ry
estimated scf accuracy < 0.00001368 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.32 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.88E-08, avg # of iterations = 1.9
Magnetic moment per site:
atom: 1 charge: 5.8529 magn: 0.0002 constr: 0.0000
atom: 2 charge: 5.8529 magn: 0.0002 constr: 0.0000
atom: 3 charge: 5.6871 magn: 3.3526 constr: 0.0000
atom: 4 charge: 5.6871 magn: -3.3522 constr: 0.0000
total cpu time spent up to now is 6.2 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) = 4.99289 1.77608 6.76898
spin 1
eigenvalues:
0.994 0.994 1.001 1.001 1.001
eigenvectors:
0.103 0.777 0.000 0.088 0.032
0.077 0.002 0.333 0.449 0.138
0.033 0.047 0.333 0.000 0.587
0.777 0.103 0.000 0.032 0.088
0.009 0.070 0.333 0.431 0.156
occupations:
0.995 0.001 0.001 -0.000 0.002
0.001 1.001 0.000 0.002 -0.000
0.001 0.000 1.001 -0.002 -0.000
-0.000 0.002 -0.002 0.995 -0.000
0.002 -0.000 -0.000 -0.000 1.001
spin 2
eigenvalues:
0.103 0.103 0.294 0.294 0.983
eigenvectors:
0.006 0.001 0.184 0.808 0.000
0.012 0.649 0.005 0.000 0.333
0.412 0.249 0.002 0.003 0.333
0.001 0.006 0.808 0.184 0.000
0.568 0.094 0.001 0.004 0.333
occupations:
0.293 0.007 0.007 -0.000 0.013
0.007 0.397 0.293 0.012 -0.293
0.007 0.293 0.397 -0.012 -0.293
-0.000 0.012 -0.012 0.293 -0.000
0.013 -0.293 -0.293 -0.000 0.397
atomic mag. moment = 3.216811
atom 4 Tr[ns(na)] (up, down, total) = 1.77616 4.99284 6.76900
spin 1
eigenvalues:
0.103 0.103 0.294 0.294 0.983
eigenvectors:
0.007 0.001 0.225 0.768 0.000
0.034 0.627 0.005 0.000 0.333
0.352 0.310 0.001 0.004 0.333
0.001 0.007 0.768 0.225 0.000
0.606 0.055 0.001 0.004 0.333
occupations:
0.292 0.007 0.007 -0.000 0.013
0.007 0.397 0.293 0.012 -0.293
0.007 0.293 0.397 -0.012 -0.293
-0.000 0.012 -0.012 0.292 -0.000
0.013 -0.293 -0.293 -0.000 0.397
spin 2
eigenvalues:
0.994 0.994 1.001 1.001 1.001
eigenvectors:
0.007 0.874 0.000 0.088 0.032
0.065 0.014 0.333 0.449 0.138
0.053 0.026 0.333 0.000 0.587
0.874 0.007 0.000 0.032 0.088
0.001 0.079 0.333 0.432 0.156
occupations:
0.995 0.001 0.001 -0.000 0.002
0.001 1.001 0.000 0.002 -0.000
0.001 0.000 1.001 -0.002 -0.000
-0.000 0.002 -0.002 0.995 -0.000
0.002 -0.000 -0.000 -0.000 1.001
atomic mag. moment = -3.216675
N of occupied +U levels = 13.537982
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7175 -7.4669 1.4574 3.6653 3.6653 5.4865 5.4865 6.8681
7.8293 7.8816 7.8816 8.4602 8.4602 9.8875 11.5958 12.5894
12.5894 13.4500 13.4500 15.5136
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0104 -7.3303 2.4605 3.6243 4.1600 4.2247 5.5903 5.6575
6.2663 6.5390 7.3459 8.7871 9.2119 9.4756 12.5196 12.7574
13.3268 13.6571 17.3712 17.6646
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.8311 -7.4822 1.8602 4.1286 4.1604 4.2163 5.6573 5.6804
6.6632 6.6862 7.2398 8.6710 8.8871 9.7791 12.5763 12.8603
13.7744 13.8606 15.3283 16.6992
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2014 -8.1482 3.4530 3.7660 3.7660 4.3003 5.5318 5.5318
6.9757 6.9757 7.8631 9.4397 9.4397 9.5096 12.5393 12.5393
13.1718 13.1718 14.1085 14.3879
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7172 -7.4666 1.4586 3.6668 3.6668 5.4885 5.4885 6.8705
7.8296 7.8818 7.8818 8.4604 8.4604 9.8884 11.5959 12.5880
12.5880 13.4487 13.4487 15.5137
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0101 -7.3300 2.4617 3.6253 4.1614 4.2249 5.5905 5.6596
6.2683 6.5390 7.3479 8.7885 9.2128 9.4762 12.5183 12.7558
13.3253 13.6555 17.3714 17.6649
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.8307 -7.4819 1.8611 4.1297 4.1617 4.2165 5.6593 5.6819
6.6635 6.6864 7.2422 8.6721 8.8876 9.7798 12.5750 12.8588
13.7729 13.8591 15.3284 16.6995
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2010 -8.1481 3.4545 3.7677 3.7677 4.3009 5.5339 5.5339
6.9755 6.9755 7.8649 9.4404 9.4404 9.5103 12.5379 12.5379
13.1702 13.1702 14.1094 14.3876
the Fermi energy is 9.9550 ev
! total energy = -174.53685524 Ry
Harris-Foulkes estimate = -174.53685277 Ry
estimated scf accuracy < 0.00000051 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.53876112 Ry
hartree contribution = 28.09197451 Ry
xc contribution = -65.85620957 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.19686959 Ry
smearing contrib. (-TS) = 0.00104446 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.32 Bohr mag/cell
convergence has been achieved in 9 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00002166 -0.00002166 -0.00002166
atom 2 type 1 force = 0.00002166 0.00002166 0.00002166
atom 3 type 2 force = -0.00000000 0.00000000 0.00000000
atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000053 Total SCF correction = 0.000896
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= -84.16
-0.00057213 -0.00027618 -0.00027618 -84.16 -40.63 -40.63
-0.00027618 -0.00057213 -0.00027618 -40.63 -84.16 -40.63
-0.00027618 -0.00027618 -0.00057213 -40.63 -40.63 -84.16
Writing output data file feo_af.save
init_run : 0.77s CPU 0.89s WALL ( 1 calls)
electrons : 4.78s CPU 5.07s WALL ( 1 calls)
forces : 0.25s CPU 0.29s WALL ( 1 calls)
stress : 0.81s CPU 0.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.15s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 2.91s CPU 3.11s WALL ( 9 calls)
sum_band : 1.21s CPU 1.28s WALL ( 9 calls)
v_of_rho : 0.24s CPU 0.25s WALL ( 10 calls)
newd : 0.39s CPU 0.41s WALL ( 10 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 256 calls)
cegterg : 2.86s CPU 3.04s WALL ( 72 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 72 calls)
addusdens : 0.64s CPU 0.66s WALL ( 9 calls)
Called by *egterg:
h_psi : 2.32s CPU 2.48s WALL ( 250 calls)
s_psi : 0.16s CPU 0.18s WALL ( 338 calls)
g_psi : 0.00s CPU 0.00s WALL ( 170 calls)
cdiaghg : 0.28s CPU 0.27s WALL ( 242 calls)
Called by h_psi:
h_psi:pot : 2.24s CPU 2.42s WALL ( 250 calls)
h_psi:calbec : 0.13s CPU 0.14s WALL ( 250 calls)
vloc_psi : 2.01s CPU 2.16s WALL ( 250 calls)
add_vuspsi : 0.09s CPU 0.12s WALL ( 250 calls)
vhpsi : 0.08s CPU 0.05s WALL ( 250 calls)
General routines
calbec : 0.49s CPU 0.53s WALL ( 2076 calls)
fft : 0.16s CPU 0.17s WALL ( 170 calls)
ffts : 0.02s CPU 0.02s WALL ( 38 calls)
fftw : 2.20s CPU 2.37s WALL ( 8260 calls)
interpolate : 0.06s CPU 0.06s WALL ( 38 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.30s CPU 0.40s WALL ( 8468 calls)
Hubbard U routines
new_ns : 0.02s CPU 0.01s WALL ( 9 calls)
vhpsi : 0.08s CPU 0.05s WALL ( 250 calls)
force_hub : 0.06s CPU 0.08s WALL ( 1 calls)
stres_hub : 0.35s CPU 0.40s WALL ( 1 calls)
PWSCF : 6.88s CPU 7.45s WALL
This run was terminated on: 15:26: 1 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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