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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 9:21
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
Serial version
Reading input from lda+U.in
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
Message from routine volume:
axis vectors are left-handed
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
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/giannozz/trunk/espresso/test-suite/..//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/giannozz/trunk/espresso/test-suite/..//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/giannozz/trunk/espresso/test-suite/..//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 gaussian 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 > 85.13 MB
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 2.8 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.4
--- 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) = 5.00244 1.12123 6.12367
spin 1
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.218 0.420 0.201 0.161 0.000
0.041 0.201 0.384 0.041 0.333
0.239 0.002 0.018 0.407 0.333
0.420 0.218 0.161 0.201 0.000
0.082 0.159 0.236 0.190 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 0.277 0.277
eigenvectors:
0.082 0.911 0.000 0.007 0.000
0.005 0.000 0.333 0.081 0.580
0.002 0.003 0.333 0.267 0.394
0.911 0.082 0.000 0.000 0.007
0.000 0.005 0.333 0.644 0.018
occupations:
0.156 -0.004 -0.004 -0.000 -0.009
-0.004 0.270 -0.006 -0.007 0.006
-0.004 -0.006 0.270 0.007 0.006
-0.000 -0.007 0.007 0.156 -0.000
-0.009 0.006 0.006 -0.000 0.270
atomic mag. moment = 3.881215
atom 4 Tr[ns(na)] (up, down, total) = 1.12110 5.00233 6.12342
spin 1
eigenvalues:
0.155 0.155 0.257 0.277 0.277
eigenvectors:
0.170 0.822 0.000 0.007 0.001
0.005 0.000 0.333 0.037 0.625
0.002 0.003 0.333 0.347 0.315
0.822 0.170 0.000 0.001 0.007
0.001 0.004 0.333 0.609 0.053
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
spin 2
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.224 0.417 0.200 0.159 0.000
0.039 0.201 0.385 0.042 0.333
0.237 0.003 0.018 0.409 0.333
0.417 0.224 0.159 0.200 0.000
0.084 0.156 0.238 0.189 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 = -3.881229
N of occupied +U levels = 12.247098
--- exit write_ns ---
total cpu time spent up to now is 4.4 secs
total energy = -173.87029877 Ry
Harris-Foulkes estimate = -174.93549708 Ry
estimated scf accuracy < 2.39735328 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 8.53 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.56E-03, avg # of iterations = 2.2
total cpu time spent up to now is 5.9 secs
total energy = -174.41311609 Ry
Harris-Foulkes estimate = -174.42300337 Ry
estimated scf accuracy < 0.16428207 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 = 5.87E-04, avg # of iterations = 3.2
total cpu time spent up to now is 7.4 secs
total energy = -174.43826806 Ry
Harris-Foulkes estimate = -174.42959938 Ry
estimated scf accuracy < 0.05120336 Ry
total magnetization = -0.16 Bohr mag/cell
absolute magnetization = 7.36 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.83E-04, avg # of iterations = 1.9
total cpu time spent up to now is 8.8 secs
total energy = -174.44522463 Ry
Harris-Foulkes estimate = -174.45883685 Ry
estimated scf accuracy < 0.30468746 Ry
total magnetization = 0.81 Bohr mag/cell
absolute magnetization = 7.34 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.83E-04, avg # of iterations = 1.5
total cpu time spent up to now is 10.2 secs
total energy = -174.45733297 Ry
Harris-Foulkes estimate = -174.45515204 Ry
estimated scf accuracy < 0.01249444 Ry
total magnetization = 0.11 Bohr mag/cell
absolute magnetization = 7.33 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.46E-05, avg # of iterations = 1.2
total cpu time spent up to now is 11.7 secs
total energy = -174.46143722 Ry
Harris-Foulkes estimate = -174.45796196 Ry
estimated scf accuracy < 0.00588107 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 = 2.10E-05, avg # of iterations = 1.8
total cpu time spent up to now is 13.1 secs
total energy = -174.46339897 Ry
Harris-Foulkes estimate = -174.46308242 Ry
estimated scf accuracy < 0.01162989 Ry
total magnetization = 0.12 Bohr mag/cell
absolute magnetization = 7.31 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.10E-05, avg # of iterations = 1.6
total cpu time spent up to now is 14.6 secs
total energy = -174.46877812 Ry
Harris-Foulkes estimate = -174.47148003 Ry
estimated scf accuracy < 0.01256081 Ry
total magnetization = 0.18 Bohr mag/cell
absolute magnetization = 7.26 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.10E-05, avg # of iterations = 1.0
negative rho (up, down): 2.847E-04 1.903E-04
total cpu time spent up to now is 16.0 secs
total energy = -174.46630822 Ry
Harris-Foulkes estimate = -174.46978170 Ry
estimated scf accuracy < 0.00120764 Ry
total magnetization = -0.02 Bohr mag/cell
absolute magnetization = 7.29 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.31E-06, avg # of iterations = 2.1
total cpu time spent up to now is 17.4 secs
total energy = -174.47108027 Ry
Harris-Foulkes estimate = -174.47035464 Ry
estimated scf accuracy < 0.00256957 Ry
total magnetization = -0.05 Bohr mag/cell
absolute magnetization = 7.23 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.31E-06, avg # of iterations = 1.0
total cpu time spent up to now is 18.8 secs
total energy = -174.47141318 Ry
Harris-Foulkes estimate = -174.47125495 Ry
estimated scf accuracy < 0.00033492 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.24 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.20E-06, avg # of iterations = 1.1
total cpu time spent up to now is 20.2 secs
total energy = -174.47151079 Ry
Harris-Foulkes estimate = -174.47143566 Ry
estimated scf accuracy < 0.00014909 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.32E-07, avg # of iterations = 1.0
total cpu time spent up to now is 21.6 secs
total energy = -174.47154399 Ry
Harris-Foulkes estimate = -174.47153055 Ry
estimated scf accuracy < 0.00002944 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 2.5
total cpu time spent up to now is 23.1 secs
total energy = -174.47155632 Ry
Harris-Foulkes estimate = -174.47155719 Ry
estimated scf accuracy < 0.00000303 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 4.0
total cpu time spent up to now is 25.1 secs
total energy = -174.47156024 Ry
Harris-Foulkes estimate = -174.47155984 Ry
estimated scf accuracy < 0.00000310 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 5.8393 magn: -0.0001 constr: 0.0000
atom: 2 charge: 5.8393 magn: -0.0001 constr: 0.0000
atom: 3 charge: 5.6861 magn: 3.3448 constr: 0.0000
atom: 4 charge: 5.6871 magn: -3.3441 constr: 0.0000
total cpu time spent up to now is 26.5 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) = 4.99112 1.84491 6.83603
spin 1
eigenvalues:
0.993 0.993 1.001 1.001 1.003
eigenvectors:
0.020 0.890 0.061 0.029 0.000
0.052 0.008 0.497 0.110 0.333
0.037 0.023 0.004 0.602 0.333
0.890 0.020 0.029 0.061 0.000
0.001 0.059 0.409 0.198 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 0.262 0.262 0.594 0.594
eigenvectors:
0.000 0.183 0.662 0.135 0.020
0.333 0.103 0.000 0.013 0.550
0.333 0.029 0.074 0.341 0.222
0.000 0.662 0.183 0.020 0.135
0.333 0.022 0.081 0.490 0.073
occupations:
0.313 -0.049 -0.049 -0.000 -0.098
-0.049 0.406 -0.137 -0.085 0.137
-0.049 -0.137 0.406 0.085 0.137
-0.000 -0.085 0.085 0.313 -0.000
-0.098 0.137 0.137 -0.000 0.406
atomic mag. moment = 3.146212
atom 4 Tr[ns(na)] (up, down, total) = 1.84594 4.99113 6.83707
spin 1
eigenvalues:
0.133 0.262 0.262 0.595 0.595
eigenvectors:
0.000 0.308 0.537 0.129 0.027
0.333 0.102 0.002 0.005 0.558
0.333 0.016 0.088 0.373 0.190
0.000 0.537 0.308 0.027 0.129
0.333 0.038 0.066 0.467 0.096
occupations:
0.314 -0.049 -0.049 -0.000 -0.098
-0.049 0.406 -0.137 -0.085 0.137
-0.049 -0.137 0.406 0.085 0.137
-0.000 -0.085 0.085 0.314 -0.000
-0.098 0.137 0.137 -0.000 0.406
spin 2
eigenvalues:
0.993 0.993 1.001 1.001 1.003
eigenvectors:
0.006 0.903 0.072 0.019 0.000
0.041 0.020 0.426 0.180 0.333
0.049 0.011 0.002 0.605 0.333
0.903 0.006 0.019 0.072 0.000
0.000 0.060 0.482 0.125 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 = -3.145188
N of occupied +U levels = 13.673107
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7966 -7.5695 1.9777 3.8710 3.8710 5.8127 5.8127 6.4585
7.7601 7.7782 7.7782 8.5012 8.5012 10.5630 10.5630 11.5453
12.6362 13.4445 13.4445 15.3609
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0952 -7.4191 2.6433 3.4869 3.9693 4.1092 5.5734 5.7120
6.2469 6.3354 7.3192 8.6815 9.1439 10.3453 11.4523 12.9772
13.2288 13.3139 17.3246 17.6727
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.9358 -7.5700 1.9093 3.9478 4.0328 4.1617 5.2325 6.3269
6.5889 6.5996 6.8790 8.6436 8.9526 10.5476 11.5331 12.9834
13.5077 13.6739 15.3617 16.6743
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2802 -8.1991 3.1154 3.9954 3.9954 5.2645 5.8609 5.8609
6.9312 6.9312 6.9541 9.4085 9.4085 10.4766 10.4766 12.2809
13.1935 13.1935 14.0573 14.4192
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7968 -7.5696 1.9769 3.8695 3.8695 5.8101 5.8101 6.4571
7.7599 7.7781 7.7781 8.5008 8.5008 10.5634 10.5634 11.5452
12.6379 13.4463 13.4463 15.3609
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0954 -7.4191 2.6423 3.4857 3.9691 4.1077 5.5714 5.7120
6.2470 6.3325 7.3173 8.6804 9.1428 10.3456 11.4528 12.9790
13.2310 13.3161 17.3243 17.6727
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.9359 -7.5702 1.9084 3.9464 4.0315 4.1616 5.2307 6.3241
6.5887 6.5994 6.8769 8.6428 8.9518 10.5478 11.5336 12.9852
13.5097 13.6759 15.3616 16.6741
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2804 -8.1992 3.1141 3.9937 3.9937 5.2647 5.8582 5.8582
6.9315 6.9315 6.9530 9.4076 9.4076 10.4770 10.4770 12.2824
13.1956 13.1956 14.0570 14.4194
the Fermi energy is 10.5911 ev
! total energy = -174.47156021 Ry
Harris-Foulkes estimate = -174.47156042 Ry
estimated scf accuracy < 0.00000076 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.56913720 Ry
hartree contribution = 27.93986913 Ry
xc contribution = -65.78098766 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.31375716 Ry
smearing contrib. (-TS) = -0.00404068 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
convergence has been achieved in 16 iterations
Writing output data file pwscf.save
init_run : 2.58s CPU 2.66s WALL ( 1 calls)
electrons : 22.51s CPU 23.62s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.37s CPU 0.37s WALL ( 1 calls)
potinit : 0.15s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 12.16s CPU 12.32s WALL ( 16 calls)
sum_band : 6.34s CPU 6.90s WALL ( 16 calls)
v_of_rho : 1.56s CPU 1.56s WALL ( 17 calls)
newd : 2.05s CPU 2.47s WALL ( 17 calls)
mix_rho : 0.33s CPU 0.33s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.16s CPU 0.19s WALL ( 272 calls)
cegterg : 11.83s CPU 11.99s WALL ( 128 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 128 calls)
addusdens : 3.21s CPU 3.71s WALL ( 16 calls)
Called by *egterg:
h_psi : 10.39s CPU 10.52s WALL ( 373 calls)
s_psi : 0.45s CPU 0.42s WALL ( 381 calls)
g_psi : 0.02s CPU 0.02s WALL ( 237 calls)
cdiaghg : 0.34s CPU 0.33s WALL ( 365 calls)
Called by h_psi:
h_psi:pot : 10.19s CPU 10.33s WALL ( 373 calls)
h_psi:calbec : 0.50s CPU 0.51s WALL ( 373 calls)
vloc_psi : 9.27s CPU 9.41s WALL ( 373 calls)
add_vuspsi : 0.42s CPU 0.41s WALL ( 373 calls)
vhpsi : 0.18s CPU 0.18s WALL ( 373 calls)
General routines
calbec : 0.86s CPU 0.89s WALL ( 1010 calls)
fft : 1.14s CPU 1.14s WALL ( 279 calls)
ffts : 0.08s CPU 0.08s WALL ( 66 calls)
fftw : 9.98s CPU 10.02s WALL ( 13896 calls)
interpolate : 0.38s CPU 0.39s WALL ( 66 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Hubbard U routines
new_ns : 0.06s CPU 0.05s WALL ( 16 calls)
vhpsi : 0.18s CPU 0.18s WALL ( 373 calls)
PWSCF : 25.34s CPU 26.59s WALL
This run was terminated on: 10: 9:48 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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