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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 9: 1
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-user_ns.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-08
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 2.9 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 ---
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) = 5.00244 1.86399 6.86644
spin 1
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.337 0.301 0.210 0.152 0.000
0.013 0.228 0.378 0.048 0.333
0.222 0.020 0.014 0.411 0.333
0.301 0.337 0.152 0.210 0.000
0.127 0.114 0.246 0.179 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 0.277 0.277 1.000
eigenvectors:
0.151 0.841 0.008 0.000 0.000
0.005 0.000 0.099 0.562 0.333
0.002 0.003 0.242 0.420 0.333
0.841 0.151 0.000 0.008 0.000
0.001 0.004 0.651 0.010 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 = 3.138453
atom 4 Tr[ns(na)] (up, down, total) = 1.86416 5.00233 6.86648
spin 1
eigenvalues:
0.155 0.155 0.277 0.277 1.000
eigenvectors:
0.182 0.811 0.007 0.000 0.000
0.005 0.000 0.074 0.587 0.333
0.002 0.003 0.278 0.383 0.333
0.811 0.182 0.000 0.007 0.000
0.001 0.004 0.640 0.022 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
spin 2
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.153 0.488 0.225 0.134 0.000
0.063 0.177 0.365 0.062 0.333
0.240 0.000 0.008 0.420 0.333
0.488 0.153 0.134 0.225 0.000
0.057 0.182 0.268 0.159 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 = -3.138170
N of occupied +U levels = 13.732919
--- exit write_ns ---
total cpu time spent up to now is 4.4 secs
total energy = -174.07153699 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 = -174.49892747 Ry
Harris-Foulkes estimate = -174.52899663 Ry
estimated scf accuracy < 0.27207227 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 = 9.72E-04, avg # of iterations = 2.5
total cpu time spent up to now is 7.4 secs
total energy = -174.52701987 Ry
Harris-Foulkes estimate = -174.51778970 Ry
estimated scf accuracy < 0.09636570 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 8.9 secs
total energy = -174.53642354 Ry
Harris-Foulkes estimate = -174.53660911 Ry
estimated scf accuracy < 0.00264565 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.34 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.45E-06, avg # of iterations = 3.0
total cpu time spent up to now is 10.5 secs
total energy = -174.53718200 Ry
Harris-Foulkes estimate = -174.53699672 Ry
estimated scf accuracy < 0.00100954 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.32 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.61E-06, avg # of iterations = 2.0
total cpu time spent up to now is 11.9 secs
total energy = -174.53736480 Ry
Harris-Foulkes estimate = -174.53736447 Ry
estimated scf accuracy < 0.00010845 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.31 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.87E-07, avg # of iterations = 3.6
total cpu time spent up to now is 13.5 secs
total energy = -174.53740628 Ry
Harris-Foulkes estimate = -174.53739490 Ry
estimated scf accuracy < 0.00001496 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 = 5.34E-08, avg # of iterations = 3.1
total cpu time spent up to now is 15.1 secs
total energy = -174.53741373 Ry
Harris-Foulkes estimate = -174.53741007 Ry
estimated scf accuracy < 0.00000276 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 = 9.86E-09, avg # of iterations = 2.4
total cpu time spent up to now is 16.6 secs
total energy = -174.53741567 Ry
Harris-Foulkes estimate = -174.53741447 Ry
estimated scf accuracy < 0.00000026 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.32 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.17E-10, avg # of iterations = 3.4
total cpu time spent up to now is 18.4 secs
total energy = -174.53741636 Ry
Harris-Foulkes estimate = -174.53741578 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.31 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.31E-10, avg # of iterations = 1.9
Magnetic moment per site:
atom: 1 charge: 5.8529 magn: -0.0000 constr: 0.0000
atom: 2 charge: 5.8529 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.6871 magn: 3.3517 constr: 0.0000
atom: 4 charge: 5.6871 magn: -3.3517 constr: 0.0000
total cpu time spent up to now is 19.8 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) = 4.99244 1.77368 6.76612
spin 1
eigenvalues:
0.994 0.994 1.001 1.001 1.002
eigenvectors:
0.039 0.871 0.078 0.012 0.000
0.054 0.006 0.373 0.233 0.333
0.033 0.027 0.013 0.594 0.333
0.871 0.039 0.012 0.078 0.000
0.003 0.058 0.523 0.083 0.333
occupations:
0.995 0.001 0.001 -0.000 0.002
0.001 1.001 0.000 0.001 -0.000
0.001 0.000 1.001 -0.001 -0.000
-0.000 0.001 -0.001 0.995 -0.000
0.002 -0.000 -0.000 -0.000 1.001
spin 2
eigenvalues:
0.102 0.102 0.293 0.293 0.984
eigenvectors:
0.007 0.002 0.107 0.884 0.000
0.002 0.659 0.005 0.000 0.333
0.462 0.199 0.002 0.003 0.333
0.002 0.007 0.884 0.107 0.000
0.528 0.133 0.001 0.005 0.333
occupations:
0.291 0.007 0.007 -0.000 0.014
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 0.291 -0.000
0.014 -0.293 -0.293 -0.000 0.397
atomic mag. moment = 3.218761
atom 4 Tr[ns(na)] (up, down, total) = 1.77368 4.99244 6.76613
spin 1
eigenvalues:
0.102 0.102 0.293 0.293 0.984
eigenvectors:
0.006 0.002 0.185 0.806 0.000
0.000 0.661 0.006 0.000 0.333
0.481 0.180 0.002 0.004 0.333
0.002 0.006 0.806 0.185 0.000
0.510 0.151 0.001 0.005 0.333
occupations:
0.291 0.007 0.007 -0.000 0.014
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 0.291 -0.000
0.014 -0.293 -0.293 -0.000 0.397
spin 2
eigenvalues:
0.994 0.994 1.001 1.001 1.002
eigenvectors:
0.007 0.903 0.066 0.025 0.000
0.049 0.011 0.469 0.137 0.333
0.041 0.020 0.000 0.606 0.333
0.903 0.007 0.025 0.066 0.000
0.000 0.060 0.440 0.167 0.333
occupations:
0.995 0.001 0.001 -0.000 0.002
0.001 1.001 0.000 0.001 -0.000
0.001 0.000 1.001 -0.001 -0.000
-0.000 0.001 -0.001 0.995 -0.000
0.002 -0.000 -0.000 -0.000 1.001
atomic mag. moment = -3.218759
N of occupied +U levels = 13.532248
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731
7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856
12.5856 13.4540 13.4540 15.5162
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548
6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481
13.3321 13.6647 17.3707 17.6640
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.8311 -7.4839 1.8596 4.1299 4.1639 4.2153 5.6545 5.6827
6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514
13.7787 13.8675 15.3276 16.6999
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5347 5.5347
6.9738 6.9738 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344
13.1769 13.1769 14.1102 14.3870
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731
7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856
12.5856 13.4540 13.4540 15.5162
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548
6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481
13.3321 13.6647 17.3707 17.6640
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.8311 -7.4839 1.8596 4.1298 4.1639 4.2153 5.6545 5.6827
6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514
13.7787 13.8675 15.3276 16.6999
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5346 5.5346
6.9739 6.9739 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344
13.1769 13.1769 14.1102 14.3870
the Fermi energy is 10.7836 ev
! total energy = -174.53741691 Ry
Harris-Foulkes estimate = -174.53741636 Ry
estimated scf accuracy < 5.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.54002505 Ry
hartree contribution = 28.09159804 Ry
xc contribution = -65.85591995 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.19617530 Ry
smearing contrib. (-TS) = -0.00000000 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.31 Bohr mag/cell
convergence has been achieved in 11 iterations
Writing output data file pwscf.save
init_run : 2.62s CPU 2.69s WALL ( 1 calls)
electrons : 16.25s CPU 16.95s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.38s CPU 0.38s WALL ( 1 calls)
potinit : 0.15s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 9.19s CPU 9.25s WALL ( 11 calls)
sum_band : 4.37s CPU 4.71s WALL ( 11 calls)
v_of_rho : 1.10s CPU 1.11s WALL ( 12 calls)
newd : 1.38s CPU 1.73s WALL ( 12 calls)
mix_rho : 0.21s CPU 0.20s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.15s CPU 0.14s WALL ( 192 calls)
cegterg : 8.96s CPU 9.02s WALL ( 88 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.01s WALL ( 88 calls)
addusdens : 2.18s CPU 2.51s WALL ( 11 calls)
Called by *egterg:
h_psi : 7.84s CPU 7.87s WALL ( 324 calls)
s_psi : 0.34s CPU 0.32s WALL ( 332 calls)
g_psi : 0.01s CPU 0.02s WALL ( 228 calls)
cdiaghg : 0.29s CPU 0.32s WALL ( 316 calls)
Called by h_psi:
h_psi:pot : 7.72s CPU 7.72s WALL ( 324 calls)
h_psi:calbec : 0.42s CPU 0.38s WALL ( 324 calls)
vloc_psi : 6.98s CPU 7.03s WALL ( 324 calls)
add_vuspsi : 0.31s CPU 0.31s WALL ( 324 calls)
vhpsi : 0.10s CPU 0.14s WALL ( 324 calls)
General routines
calbec : 0.65s CPU 0.67s WALL ( 832 calls)
fft : 0.77s CPU 0.77s WALL ( 194 calls)
ffts : 0.06s CPU 0.06s WALL ( 46 calls)
fftw : 7.28s CPU 7.41s WALL ( 10332 calls)
interpolate : 0.28s CPU 0.27s WALL ( 46 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Hubbard U routines
new_ns : 0.04s CPU 0.04s WALL ( 11 calls)
vhpsi : 0.10s CPU 0.14s WALL ( 324 calls)
PWSCF : 19.13s CPU 19.95s WALL
This run was terminated on: 10: 9:21 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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