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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:19
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_gamma.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
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1061 539 133 17255 6111 731
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 = 0.2000
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
6 Sym. Ops. (no 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) = ( 0.0500000 0.0500000 0.0500000 )
4 Fe2 tau( 4) = ( 0.9500000 0.9500000 0.9500000 )
number of k points= 1 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 8628 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 3056 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 51.71 MB
Generating pointlists ...
new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 1
new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 2
new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 3
Check: negative/imaginary core charge= -0.000004 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 2.5 secs
per-process dynamical memory: 50.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
--- 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) = 4.86126 0.64470 5.50597
spin 1
eigenvalues:
0.898 0.898 0.974 0.974 1.117
eigenvectors:
0.147 0.398 0.154 0.302 0.000
0.070 0.234 0.360 0.003 0.333
0.304 0.000 0.062 0.301 0.333
0.398 0.147 0.302 0.154 0.000
0.082 0.222 0.122 0.241 0.333
occupations:
0.933 0.016 0.016 -0.000 0.031
0.016 0.999 0.059 0.027 -0.059
0.016 0.059 0.999 -0.027 -0.059
-0.000 0.027 -0.027 0.933 -0.000
0.031 -0.059 -0.059 -0.000 0.999
spin 2
eigenvalues:
0.061 0.061 0.171 0.176 0.176
eigenvectors:
0.118 0.076 0.000 0.150 0.656
0.013 0.525 0.333 0.129 0.001
0.467 0.070 0.333 0.041 0.088
0.076 0.118 0.000 0.656 0.150
0.326 0.211 0.333 0.024 0.105
occupations:
0.154 0.019 0.019 -0.000 0.037
0.019 0.112 0.029 0.032 -0.029
0.019 0.029 0.112 -0.032 -0.029
-0.000 0.032 -0.032 0.154 -0.000
0.037 -0.029 -0.029 -0.000 0.112
atomic mag. moment = 4.216558
atom 4 Tr[ns(na)] (up, down, total) = 0.64469 4.86160 5.50629
spin 1
eigenvalues:
0.060 0.060 0.171 0.176 0.176
eigenvectors:
0.167 0.027 0.000 0.158 0.648
0.011 0.526 0.333 0.129 0.001
0.332 0.205 0.333 0.040 0.090
0.027 0.167 0.000 0.648 0.158
0.463 0.074 0.333 0.025 0.104
occupations:
0.154 0.019 0.019 -0.000 0.037
0.019 0.112 0.029 0.032 -0.029
0.019 0.029 0.112 -0.032 -0.029
-0.000 0.032 -0.032 0.154 -0.000
0.037 -0.029 -0.029 -0.000 0.112
spin 2
eigenvalues:
0.898 0.898 0.974 0.974 1.117
eigenvectors:
0.233 0.311 0.161 0.295 0.000
0.033 0.272 0.358 0.005 0.333
0.293 0.011 0.058 0.305 0.333
0.311 0.233 0.295 0.161 0.000
0.130 0.174 0.128 0.235 0.333
occupations:
0.933 0.016 0.016 -0.000 0.031
0.016 0.999 0.059 0.027 -0.059
0.016 0.059 0.999 -0.027 -0.059
-0.000 0.027 -0.027 0.933 -0.000
0.031 -0.059 -0.059 -0.000 0.999
atomic mag. moment = -4.216908
N of occupied +U levels = 11.012260
--- 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) = 4.86126 1.47359 6.33485
spin 1
eigenvalues:
0.898 0.898 0.974 0.974 1.117
eigenvectors:
0.076 0.468 0.153 0.302 0.000
0.115 0.188 0.360 0.003 0.333
0.298 0.006 0.063 0.300 0.333
0.468 0.076 0.302 0.153 0.000
0.042 0.261 0.122 0.241 0.333
occupations:
0.933 0.016 0.016 -0.000 0.031
0.016 0.999 0.059 0.027 -0.059
0.016 0.059 0.999 -0.027 -0.059
-0.000 0.027 -0.027 0.933 -0.000
0.031 -0.059 -0.059 -0.000 0.999
spin 2
eigenvalues:
0.061 0.061 0.176 0.176 1.000
eigenvectors:
0.194 0.000 0.130 0.676 0.000
0.128 0.409 0.128 0.002 0.333
0.140 0.397 0.045 0.084 0.333
0.000 0.194 0.676 0.130 0.000
0.537 0.000 0.021 0.109 0.333
occupations:
0.154 0.019 0.019 -0.000 0.037
0.019 0.389 0.306 0.032 -0.306
0.019 0.306 0.389 -0.032 -0.306
-0.000 0.032 -0.032 0.154 0.000
0.037 -0.306 -0.306 0.000 0.389
atomic mag. moment = 3.387675
atom 4 Tr[ns(na)] (up, down, total) = 1.47372 4.86160 6.33532
spin 1
eigenvalues:
0.060 0.060 0.176 0.176 1.000
eigenvectors:
0.175 0.019 0.161 0.645 0.000
0.301 0.236 0.129 0.000 0.333
0.021 0.516 0.039 0.090 0.333
0.019 0.175 0.645 0.161 0.000
0.483 0.054 0.026 0.104 0.333
occupations:
0.154 0.019 0.019 -0.000 0.037
0.019 0.389 0.306 0.032 -0.306
0.019 0.306 0.389 -0.032 -0.306
-0.000 0.032 -0.032 0.154 0.000
0.037 -0.306 -0.306 0.000 0.389
spin 2
eigenvalues:
0.898 0.898 0.974 0.974 1.117
eigenvectors:
0.208 0.335 0.180 0.276 0.000
0.042 0.262 0.354 0.009 0.333
0.298 0.006 0.047 0.316 0.333
0.335 0.208 0.276 0.180 0.000
0.117 0.188 0.143 0.220 0.333
occupations:
0.933 0.016 0.016 -0.000 0.031
0.016 0.999 0.059 0.027 -0.059
0.016 0.059 0.999 -0.027 -0.059
-0.000 0.027 -0.027 0.933 -0.000
0.031 -0.059 -0.059 -0.000 0.999
atomic mag. moment = -3.387877
N of occupied +U levels = 12.670173
--- exit write_ns ---
total cpu time spent up to now is 2.9 secs
total energy = -173.70518303 Ry
Harris-Foulkes estimate = -174.83947410 Ry
estimated scf accuracy < 4.24278346 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 8.99 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total energy = -173.99179129 Ry
Harris-Foulkes estimate = -174.00229843 Ry
estimated scf accuracy < 0.24671231 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 6.68 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 8.81E-04, avg # of iterations = 4.0
total cpu time spent up to now is 3.8 secs
total energy = -174.02350906 Ry
Harris-Foulkes estimate = -174.01727447 Ry
estimated scf accuracy < 0.15185313 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 6.48 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 5.42E-04, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total energy = -174.03885381 Ry
Harris-Foulkes estimate = -174.04164288 Ry
estimated scf accuracy < 0.09509439 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 6.39 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 3.40E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4.7 secs
total energy = -174.03789035 Ry
Harris-Foulkes estimate = -174.03970793 Ry
estimated scf accuracy < 0.06226077 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 6.35 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 2.0
total cpu time spent up to now is 5.1 secs
total energy = -174.04704628 Ry
Harris-Foulkes estimate = -174.05328745 Ry
estimated scf accuracy < 0.06613847 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 6.05 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 1.0
total cpu time spent up to now is 5.6 secs
total energy = -174.05335318 Ry
Harris-Foulkes estimate = -174.05247190 Ry
estimated scf accuracy < 0.00355784 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 6.09 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.27E-05, avg # of iterations = 3.0
total cpu time spent up to now is 6.0 secs
total energy = -174.05435054 Ry
Harris-Foulkes estimate = -174.05410967 Ry
estimated scf accuracy < 0.00201606 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.99 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 7.20E-06, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
total energy = -174.05481275 Ry
Harris-Foulkes estimate = -174.05443187 Ry
estimated scf accuracy < 0.00095281 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 5.98 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 3.40E-06, avg # of iterations = 2.0
total cpu time spent up to now is 6.9 secs
total energy = -174.05497264 Ry
Harris-Foulkes estimate = -174.05516389 Ry
estimated scf accuracy < 0.00112475 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.94 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 3.40E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.3 secs
total energy = -174.05516660 Ry
Harris-Foulkes estimate = -174.05514695 Ry
estimated scf accuracy < 0.00017605 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 5.90 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 6.29E-07, avg # of iterations = 2.0
total cpu time spent up to now is 7.8 secs
total energy = -174.05522307 Ry
Harris-Foulkes estimate = -174.05522389 Ry
estimated scf accuracy < 0.00005899 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.87 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 2.11E-07, avg # of iterations = 2.5
total cpu time spent up to now is 8.3 secs
total energy = -174.05523553 Ry
Harris-Foulkes estimate = -174.05523442 Ry
estimated scf accuracy < 0.00000512 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.87 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.83E-08, avg # of iterations = 4.0
total cpu time spent up to now is 8.7 secs
total energy = -174.05524091 Ry
Harris-Foulkes estimate = -174.05523998 Ry
estimated scf accuracy < 0.00000515 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.86 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.83E-08, avg # of iterations = 1.0
total cpu time spent up to now is 9.2 secs
total energy = -174.05524221 Ry
Harris-Foulkes estimate = -174.05524109 Ry
estimated scf accuracy < 0.00000162 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.86 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 5.78E-09, avg # of iterations = 1.5
total cpu time spent up to now is 9.6 secs
total energy = -174.05524316 Ry
Harris-Foulkes estimate = -174.05524272 Ry
estimated scf accuracy < 0.00000014 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.87 Bohr mag/cell
iteration # 17 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 5.12E-10, avg # of iterations = 4.0
total cpu time spent up to now is 10.1 secs
total energy = -174.05524348 Ry
Harris-Foulkes estimate = -174.05524319 Ry
estimated scf accuracy < 0.00000009 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.87 Bohr mag/cell
iteration # 18 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 3.16E-10, avg # of iterations = 1.0
total cpu time spent up to now is 10.6 secs
total energy = -174.05524367 Ry
Harris-Foulkes estimate = -174.05524350 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.87 Bohr mag/cell
iteration # 19 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.04E-10, avg # of iterations = 1.5
Magnetic moment per site:
atom: 1 charge: 5.3260 magn: 0.0000 constr: 0.0000
atom: 2 charge: 5.6009 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4819 magn: 2.5580 constr: 0.0000
atom: 4 charge: 5.4819 magn: -2.5580 constr: 0.0000
total cpu time spent up to now is 11.0 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) = 4.83799 2.23783 7.07582
spin 1
eigenvalues:
0.902 0.902 0.960 0.960 1.114
eigenvectors:
0.052 0.754 0.109 0.084 0.000
0.065 0.064 0.483 0.055 0.333
0.120 0.009 0.021 0.517 0.333
0.754 0.052 0.084 0.109 0.000
0.008 0.121 0.303 0.235 0.333
occupations:
0.913 0.009 0.009 -0.000 0.019
0.009 1.004 0.055 0.016 -0.055
0.009 0.055 1.004 -0.016 -0.055
-0.000 0.016 -0.016 0.913 -0.000
0.019 -0.055 -0.055 -0.000 1.004
spin 2
eigenvalues:
0.039 0.039 0.527 0.527 1.107
eigenvectors:
0.168 0.078 0.179 0.575 0.000
0.003 0.500 0.164 0.000 0.333
0.408 0.095 0.043 0.121 0.333
0.078 0.168 0.575 0.179 0.000
0.344 0.159 0.039 0.125 0.333
occupations:
0.407 0.086 0.086 -0.000 0.172
0.086 0.475 0.316 0.149 -0.316
0.086 0.316 0.475 -0.149 -0.316
-0.000 0.149 -0.149 0.407 -0.000
0.172 -0.316 -0.316 -0.000 0.475
atomic mag. moment = 2.600163
atom 4 Tr[ns(na)] (up, down, total) = 2.23782 4.83799 7.07581
spin 1
eigenvalues:
0.039 0.039 0.527 0.527 1.107
eigenvectors:
0.147 0.099 0.096 0.658 0.000
0.013 0.490 0.160 0.004 0.333
0.441 0.062 0.065 0.099 0.333
0.099 0.147 0.658 0.096 0.000
0.300 0.202 0.021 0.143 0.333
occupations:
0.407 0.086 0.086 -0.000 0.172
0.086 0.475 0.316 0.149 -0.316
0.086 0.316 0.475 -0.149 -0.316
-0.000 0.149 -0.149 0.407 -0.000
0.172 -0.316 -0.316 -0.000 0.475
spin 2
eigenvalues:
0.902 0.902 0.960 0.960 1.114
eigenvectors:
0.046 0.760 0.121 0.073 0.000
0.067 0.062 0.461 0.077 0.333
0.119 0.010 0.010 0.528 0.333
0.760 0.046 0.073 0.121 0.000
0.007 0.122 0.336 0.202 0.333
occupations:
0.913 0.009 0.009 -0.000 0.019
0.009 1.004 0.055 0.016 -0.055
0.009 0.055 1.004 -0.016 -0.055
-0.000 0.016 -0.016 0.913 -0.000
0.019 -0.055 -0.055 -0.000 1.004
atomic mag. moment = -2.600169
N of occupied +U levels = 14.151630
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 366 PWs) bands (ev):
-10.6713 -5.8141 0.3554 2.0521 2.0521 5.6327 5.6327 7.3006
7.9538 7.9538 8.2362 9.4792 9.9521 9.9521 11.1194 12.1191
12.1191 13.2994 13.2994 16.0335
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 366 PWs) bands (ev):
-10.6713 -5.8141 0.3554 2.0521 2.0521 5.6327 5.6327 7.3006
7.9538 7.9538 8.2362 9.4792 9.9522 9.9522 11.1194 12.1191
12.1191 13.2994 13.2994 16.0335
the Fermi energy is 10.5559 ev
! total energy = -174.05524397 Ry
Harris-Foulkes estimate = -174.05524369 Ry
estimated scf accuracy < 5.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -11.66409389 Ry
hartree contribution = 34.43211405 Ry
xc contribution = -66.09039495 Ry
ewald contribution = -130.91621185 Ry
Hubbard energy = 0.18366180 Ry
smearing contrib. (-TS) = -0.00031913 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.87 Bohr mag/cell
convergence has been achieved in 19 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000400 0.00000400 0.00000400
atom 2 type 1 force = 0.00001159 0.00001159 0.00001159
atom 3 type 2 force = -0.16094218 -0.16094218 -0.16094218
atom 4 type 3 force = 0.16092659 0.16092659 0.16092659
Total force = 0.394207 Total SCF correction = 0.000218
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -47.17
-0.00032065 0.00026701 0.00026701 -47.17 39.28 39.28
0.00026701 -0.00032065 0.00026701 39.28 -47.17 39.28
0.00026701 0.00026701 -0.00032065 39.28 39.28 -47.17
Writing output data file pwscf.save
init_run : 2.28s CPU 2.30s WALL ( 1 calls)
electrons : 8.42s CPU 8.52s WALL ( 1 calls)
forces : 0.32s CPU 0.33s WALL ( 1 calls)
stress : 0.88s CPU 0.88s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 1.77s CPU 1.78s WALL ( 19 calls)
sum_band : 2.97s CPU 3.00s WALL ( 19 calls)
v_of_rho : 1.80s CPU 1.83s WALL ( 20 calls)
newd : 1.36s CPU 1.40s WALL ( 20 calls)
mix_rho : 0.34s CPU 0.35s WALL ( 19 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 104 calls)
regterg : 1.71s CPU 1.73s WALL ( 38 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 38 calls)
addusdens : 2.01s CPU 2.04s WALL ( 19 calls)
Called by *egterg:
h_psi : 1.46s CPU 1.50s WALL ( 117 calls)
s_psi : 0.06s CPU 0.06s WALL ( 139 calls)
g_psi : 0.00s CPU 0.00s WALL ( 77 calls)
rdiaghg : 0.10s CPU 0.07s WALL ( 115 calls)
Called by h_psi:
h_psi:pot : 1.45s CPU 1.47s WALL ( 117 calls)
h_psi:calbec : 0.08s CPU 0.08s WALL ( 117 calls)
vloc_psi : 1.33s CPU 1.34s WALL ( 117 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 117 calls)
vhpsi : 0.01s CPU 0.03s WALL ( 117 calls)
General routines
calbec : 0.22s CPU 0.23s WALL ( 668 calls)
fft : 1.39s CPU 1.39s WALL ( 340 calls)
ffts : 0.10s CPU 0.10s WALL ( 78 calls)
fftw : 1.44s CPU 1.42s WALL ( 2102 calls)
interpolate : 0.48s CPU 0.47s WALL ( 78 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Hubbard U routines
new_ns : 0.02s CPU 0.01s WALL ( 19 calls)
vhpsi : 0.01s CPU 0.03s WALL ( 117 calls)
force_hub : 0.02s CPU 0.02s WALL ( 1 calls)
stres_hub : 0.14s CPU 0.14s WALL ( 1 calls)
PWSCF : 12.14s CPU 12.46s WALL
This run was terminated on: 10:10:31 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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