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|
Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:25:38
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 0.0000 0.0000 0.0000 0.0000
Fe2 2 0.0000 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) = 0.00000001
alpha( 2) = 0.00000000
U( 3) = 0.00000001
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 1.6 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) = 0.00000001
alpha( 2) = 0.00000000
U( 3) = 0.00000001
alpha( 3) = 0.00000000
atom 3 Tr[ns(na)] (up, down, total) = 4.96696 1.45740 6.42435
spin 1
eigenvalues:
0.987 0.987 0.997 0.997 0.998
eigenvectors:
0.026 0.897 0.063 0.015 0.000
0.046 0.006 0.420 0.194 0.333
0.031 0.021 0.003 0.611 0.333
0.897 0.026 0.015 0.063 0.000
0.001 0.050 0.498 0.116 0.333
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
spin 2
eigenvalues:
0.200 0.200 0.336 0.336 0.385
eigenvectors:
0.154 0.841 0.005 0.000 0.000
0.003 0.000 0.089 0.574 0.333
0.001 0.002 0.257 0.406 0.333
0.841 0.154 0.000 0.005 0.000
0.001 0.003 0.649 0.015 0.333
occupations:
0.201 -0.004 -0.004 -0.000 -0.008
-0.004 0.352 0.017 -0.007 -0.017
-0.004 0.017 0.352 0.007 -0.017
-0.000 -0.007 0.007 0.201 -0.000
-0.008 -0.017 -0.017 -0.000 0.352
atomic mag. moment = 3.509564
atom 4 Tr[ns(na)] (up, down, total) = 1.45744 4.96708 6.42452
spin 1
eigenvalues:
0.200 0.200 0.336 0.336 0.385
eigenvectors:
0.190 0.805 0.005 0.000 0.000
0.003 0.000 0.066 0.597 0.333
0.001 0.002 0.292 0.371 0.333
0.805 0.190 0.000 0.005 0.000
0.001 0.003 0.636 0.027 0.333
occupations:
0.201 -0.004 -0.004 -0.000 -0.008
-0.004 0.352 0.017 -0.007 -0.017
-0.004 0.017 0.352 0.007 -0.017
-0.000 -0.007 0.007 0.201 -0.000
-0.008 -0.017 -0.017 -0.000 0.352
spin 2
eigenvalues:
0.987 0.987 0.997 0.997 0.998
eigenvectors:
0.009 0.911 0.061 0.019 0.000
0.044 0.009 0.452 0.161 0.333
0.035 0.018 0.000 0.613 0.333
0.911 0.009 0.019 0.061 0.000
0.001 0.053 0.468 0.146 0.333
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
atomic mag. moment = -3.509639
N of occupied +U levels = 12.848876
--- exit write_ns ---
total cpu time spent up to now is 2.2 secs
total energy = -174.40798594 Ry
Harris-Foulkes estimate = -175.24176134 Ry
estimated scf accuracy < 1.85106616 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.81 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.61E-03, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -174.79829999 Ry
Harris-Foulkes estimate = -174.82744879 Ry
estimated scf accuracy < 0.11103901 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 6.83 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.97E-04, avg # of iterations = 3.2
total cpu time spent up to now is 3.4 secs
total energy = -174.81878469 Ry
Harris-Foulkes estimate = -174.81825886 Ry
estimated scf accuracy < 0.02176538 Ry
total magnetization = 0.07 Bohr mag/cell
absolute magnetization = 7.06 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.77E-05, avg # of iterations = 2.4
total cpu time spent up to now is 3.9 secs
total energy = -174.81467390 Ry
Harris-Foulkes estimate = -174.83256424 Ry
estimated scf accuracy < 0.27024781 Ry
total magnetization = -0.84 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.77E-05, avg # of iterations = 1.4
total cpu time spent up to now is 4.4 secs
total energy = -174.82276848 Ry
Harris-Foulkes estimate = -174.82306065 Ry
estimated scf accuracy < 0.00195932 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 7.06 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.00E-06, avg # of iterations = 2.6
total cpu time spent up to now is 5.0 secs
total energy = -174.82323863 Ry
Harris-Foulkes estimate = -174.82308054 Ry
estimated scf accuracy < 0.00035602 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.08 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.27E-06, avg # of iterations = 2.2
total cpu time spent up to now is 5.6 secs
total energy = -174.82329069 Ry
Harris-Foulkes estimate = -174.82331099 Ry
estimated scf accuracy < 0.00025297 Ry
total magnetization = -0.02 Bohr mag/cell
absolute magnetization = 7.09 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs
total energy = -174.82329899 Ry
Harris-Foulkes estimate = -174.82333077 Ry
estimated scf accuracy < 0.00050861 Ry
total magnetization = 0.04 Bohr mag/cell
absolute magnetization = 7.10 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
total energy = -174.82332433 Ry
Harris-Foulkes estimate = -174.82333199 Ry
estimated scf accuracy < 0.00016019 Ry
total magnetization = -0.02 Bohr mag/cell
absolute magnetization = 7.10 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.72E-07, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 5.8164 magn: 0.0000 constr: 0.0000
atom: 2 charge: 5.8164 magn: 0.0000 constr: 0.0000
atom: 3 charge: 5.7011 magn: 3.2847 constr: 0.0000
atom: 4 charge: 5.7015 magn: -3.2843 constr: 0.0000
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000001
alpha( 2) = 0.00000000
U( 3) = 0.00000001
alpha( 3) = 0.00000000
atom 3 Tr[ns(na)] (up, down, total) = 4.97127 1.96670 6.93796
spin 1
eigenvalues:
0.986 0.986 1.000 1.000 1.000
eigenvectors:
0.160 0.818 0.021 0.002 0.000
0.015 0.000 0.328 0.323 0.333
0.005 0.010 0.042 0.609 0.333
0.818 0.160 0.002 0.021 0.000
0.002 0.013 0.607 0.045 0.333
occupations:
0.986 0.001 0.001 -0.000 0.002
0.001 1.000 0.000 0.001 -0.000
0.001 0.000 1.000 -0.001 -0.000
-0.000 0.001 -0.001 0.986 -0.000
0.002 -0.000 -0.000 -0.000 1.000
spin 2
eigenvalues:
0.330 0.330 0.435 0.435 0.436
eigenvectors:
0.141 0.720 0.106 0.032 0.000
0.092 0.001 0.000 0.574 0.333
0.032 0.060 0.421 0.153 0.333
0.720 0.141 0.032 0.106 0.000
0.015 0.077 0.440 0.134 0.333
occupations:
0.345 -0.015 -0.015 -0.000 -0.030
-0.015 0.426 0.005 -0.026 -0.005
-0.015 0.005 0.426 0.026 -0.005
-0.000 -0.026 0.026 0.345 -0.000
-0.030 -0.005 -0.005 -0.000 0.426
atomic mag. moment = 3.004572
atom 4 Tr[ns(na)] (up, down, total) = 1.96715 4.97127 6.93842
spin 1
eigenvalues:
0.330 0.330 0.435 0.435 0.436
eigenvectors:
0.162 0.700 0.110 0.028 0.000
0.092 0.001 0.002 0.573 0.333
0.029 0.063 0.403 0.172 0.333
0.700 0.162 0.028 0.110 0.000
0.017 0.075 0.457 0.117 0.333
occupations:
0.345 -0.015 -0.015 -0.000 -0.030
-0.015 0.426 0.005 -0.026 -0.005
-0.015 0.005 0.426 0.026 -0.005
-0.000 -0.026 0.026 0.345 -0.000
-0.030 -0.005 -0.005 -0.000 0.426
spin 2
eigenvalues:
0.986 0.986 1.000 1.000 1.000
eigenvectors:
0.141 0.836 0.022 0.001 0.000
0.015 0.000 0.303 0.349 0.333
0.006 0.009 0.056 0.596 0.333
0.836 0.141 0.001 0.022 0.000
0.002 0.013 0.619 0.033 0.333
occupations:
0.986 0.001 0.001 -0.000 0.002
0.001 1.000 0.000 0.001 -0.000
0.001 0.000 1.000 -0.001 -0.000
-0.000 0.001 -0.001 0.986 -0.000
0.002 -0.000 -0.000 -0.000 1.000
atomic mag. moment = -3.004117
N of occupied +U levels = 13.876381
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.9512 -7.7445 2.7544 5.1263 5.1263 7.5790 7.6017 7.6017
7.7684 7.7684 8.0676 8.9347 8.9347 11.0568 11.0568 11.2575
11.5028 12.8917 12.8917 15.3700
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-7.7686 -7.7492 3.6512 3.9143 4.7738 5.3295 5.3830 6.0719
7.7201 8.2354 8.6429 9.6364 9.8378 10.4294 11.6988 11.8237
12.6002 12.6277 17.2953 17.6037
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.7598 -7.7482 2.7901 4.0534 5.1680 5.1903 6.4342 6.4464
7.1541 8.2239 8.5544 9.3797 9.6033 10.7255 11.7091 11.8174
13.0237 13.0937 15.3289 16.7006
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.4126 -8.3785 4.4382 4.8312 5.5330 5.5330 6.5054 6.5054
7.8392 7.8392 8.3022 9.9299 9.9299 10.9598 10.9727 10.9727
12.4945 12.4945 13.9947 14.2646
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.9512 -7.7445 2.7544 5.1263 5.1263 7.5790 7.6017 7.6017
7.7685 7.7685 8.0675 8.9347 8.9347 11.0570 11.0570 11.2576
11.5028 12.8919 12.8919 15.3700
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-7.7686 -7.7492 3.6513 3.9143 4.7738 5.3295 5.3830 6.0719
7.7201 8.2355 8.6429 9.6363 9.8378 10.4295 11.6991 11.8238
12.6003 12.6279 17.2953 17.6038
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.7598 -7.7482 2.7901 4.0534 5.1680 5.1903 6.4342 6.4464
7.1542 8.2239 8.5544 9.3798 9.6033 10.7256 11.7094 11.8176
13.0238 13.0938 15.3290 16.7006
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.4126 -8.3785 4.4383 4.8311 5.5330 5.5330 6.5054 6.5054
7.8392 7.8392 8.3021 9.9299 9.9299 10.9599 10.9730 10.9730
12.4946 12.4946 13.9946 14.2646
the Fermi energy is 10.9920 ev
! total energy = -174.82333009 Ry
Harris-Foulkes estimate = -174.82332996 Ry
estimated scf accuracy < 0.00000021 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.56318709 Ry
hartree contribution = 27.85966822 Ry
xc contribution = -65.73589346 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.00000000 Ry
smearing contrib. (-TS) = -0.00099660 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.10 Bohr mag/cell
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00003997 0.00003997 0.00003997
atom 2 type 1 force = -0.00003997 -0.00003997 -0.00003997
atom 3 type 2 force = -0.00000000 0.00000000 0.00000000
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000098 Total SCF correction = 0.000719
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= -236.72
-0.00160919 0.00016400 0.00016400 -236.72 24.12 24.12
0.00016400 -0.00160919 0.00016400 24.12 -236.72 24.12
0.00016400 0.00016400 -0.00160919 24.12 24.12 -236.72
Writing output data file feo_af.save
init_run : 1.52s CPU 1.52s WALL ( 1 calls)
electrons : 5.48s CPU 5.51s WALL ( 1 calls)
forces : 0.29s CPU 0.29s WALL ( 1 calls)
stress : 0.90s CPU 0.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.15s CPU 0.15s WALL ( 1 calls)
potinit : 0.08s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 3.08s CPU 3.10s WALL ( 10 calls)
sum_band : 1.46s CPU 1.46s WALL ( 10 calls)
v_of_rho : 0.38s CPU 0.38s WALL ( 11 calls)
newd : 0.60s CPU 0.60s WALL ( 11 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 272 calls)
cegterg : 3.00s CPU 3.03s WALL ( 80 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 80 calls)
addusdens : 0.78s CPU 0.77s WALL ( 10 calls)
Called by *egterg:
h_psi : 2.62s CPU 2.60s WALL ( 241 calls)
s_psi : 0.14s CPU 0.17s WALL ( 329 calls)
g_psi : 0.01s CPU 0.00s WALL ( 153 calls)
cdiaghg : 0.15s CPU 0.15s WALL ( 233 calls)
Called by h_psi:
h_psi:pot : 2.57s CPU 2.55s WALL ( 241 calls)
h_psi:calbec : 0.14s CPU 0.14s WALL ( 241 calls)
vloc_psi : 2.27s CPU 2.29s WALL ( 241 calls)
add_vuspsi : 0.16s CPU 0.12s WALL ( 241 calls)
vhpsi : 0.04s CPU 0.05s WALL ( 241 calls)
General routines
calbec : 0.46s CPU 0.48s WALL ( 2074 calls)
fft : 0.16s CPU 0.18s WALL ( 187 calls)
ffts : 0.01s CPU 0.02s WALL ( 42 calls)
fftw : 2.51s CPU 2.54s WALL ( 8860 calls)
interpolate : 0.06s CPU 0.07s WALL ( 42 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.18s CPU 0.22s WALL ( 9089 calls)
Hubbard U routines
new_ns : 0.02s CPU 0.01s WALL ( 10 calls)
vhpsi : 0.04s CPU 0.05s WALL ( 241 calls)
force_hub : 0.06s CPU 0.06s WALL ( 1 calls)
stres_hub : 0.42s CPU 0.42s WALL ( 1 calls)
PWSCF : 8.34s CPU 8.39s WALL
This run was terminated on: 9:25:46 8Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
