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Program PWSCF v.6.3 starts on 6Sep2018 at 14: 7:59
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
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 Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D 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 204 101 30 4135 1452 239
Max 205 102 31 4137 1455 241
Sum 1635 813 241 33087 11627 1919
bravais-lattice index = 0
lattice parameter (alat) = 7.8800 a.u.
unit-cell volume = 244.6519 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 7.880000 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) = ( 1.000000 0.500000 0.500000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 0.500000 0.500000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.500000 -0.500000 -0.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( -0.500000 -0.500000 1.500000 )
PseudoPot. # 1 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: d3d36c0e5f066765d78aba9293461953
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1195 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. # 2 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: d3d36c0e5f066765d78aba9293461953
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1195 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 O read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: bd3a94f595980770d88934e89ba8e519
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni1 10.00 58.69300 Ni( 1.00)
Ni2 10.00 58.69300 Ni( 1.00)
O 6.00 16.00000 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Ni1 0.500
Ni2 -0.500
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ni1 2 0.0000 0.0000 0.0000 0.0000
Ni2 2 0.0000 0.0000 0.0000 0.0000
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 3) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 3) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 4 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 4) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 120 deg rotation - cart. axis [1,1,1]
cryst. s( 6) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 6) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 8) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(10) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(10) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 11 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(11) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(11) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(12) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni2 tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 O tau( 3) = ( 0.5000000 0.0000000 0.0000000 )
4 O tau( 4) = ( 1.0000000 0.5000000 0.0000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni2 tau( 2) = ( 0.5000000 0.5000000 -0.5000000 )
3 O tau( 3) = ( 0.7500000 -0.2500000 -0.2500000 )
4 O tau( 4) = ( 1.2500000 0.2500000 -0.7500000 )
number of k points= 4 gaussian smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.2500000 0.2500000 -0.7500000), 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
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
Dense grid: 33087 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 11627 G-vectors FFT dimensions: ( 45, 45, 45)
Dynamical RAM for wfc: 0.06 MB
Dynamical RAM for wfc (w. buffer): 0.50 MB
Dynamical RAM for U proj.: 0.03 MB
Dynamical RAM for U proj. (w. buff.): 0.25 MB
Dynamical RAM for str. fact: 0.19 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.14 MB
Dynamical RAM for qrad: 6.04 MB
Dynamical RAM for rho,v,vnew: 1.88 MB
Dynamical RAM for rhoin: 0.63 MB
Dynamical RAM for rho*nmix: 2.02 MB
Dynamical RAM for G-vectors: 0.25 MB
Dynamical RAM for h,s,v(r/c): 0.29 MB
Dynamical RAM for <psi|beta>: 0.02 MB
Dynamical RAM for psi: 0.22 MB
Dynamical RAM for hpsi: 0.22 MB
Dynamical RAM for spsi: 0.22 MB
Dynamical RAM for wfcinit/wfcrot: 0.16 MB
Dynamical RAM for addusdens: 11.93 MB
Estimated static dynamical RAM per process > 13.65 MB
Estimated max dynamical RAM per process > 25.57 MB
Estimated total dynamical RAM > 204.58 MB
Generating pointlists ...
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 1
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 2
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 3
Check: negative core charge= -0.000039
Initial potential from superposition of free atoms
starting charge 31.99953, renormalised to 32.00000
--- in v_hubbard ---
Hubbard energy 0.0000
-------
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 5.00000 3.00000 8.00000
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:
0.600 0.600 0.600 0.600 0.600
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:
0.600 0.000 0.000 0.000 0.000
0.000 0.600 0.000 0.000 0.000
0.000 0.000 0.600 0.000 0.000
0.000 0.000 0.000 0.600 0.000
0.000 0.000 0.000 0.000 0.600
atomic mag. moment = 2.000000
atom 2 Tr[ns(na)] (up, down, total) = 3.00000 5.00000 8.00000
spin 1
eigenvalues:
0.600 0.600 0.600 0.600 0.600
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:
0.600 0.000 0.000 0.000 0.000
0.000 0.600 0.000 0.000 0.000
0.000 0.000 0.600 0.000 0.000
0.000 0.000 0.000 0.600 0.000
0.000 0.000 0.000 0.000 0.600
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 = -2.000000
N of occupied +U levels = 16.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 26 randomized atomic wfcs
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.4
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.95626 3.34220 8.29847
spin 1
eigenvalues:
0.982 0.982 0.997 0.997 0.997
eigenvectors:
0.101 0.899 0.000 0.000 0.000
0.000 0.000 0.099 0.568 0.333
0.000 0.000 0.245 0.421 0.333
0.899 0.101 0.000 0.000 0.000
0.000 0.000 0.656 0.011 0.333
occupations:
0.982 -0.000 -0.000 0.000 -0.000
-0.000 0.997 0.000 -0.000 -0.000
-0.000 0.000 0.997 0.000 -0.000
0.000 -0.000 0.000 0.982 -0.000
-0.000 -0.000 -0.000 -0.000 0.997
spin 2
eigenvalues:
0.209 0.209 0.973 0.975 0.975
eigenvectors:
0.069 0.930 0.000 0.001 0.000
0.000 0.000 0.333 0.131 0.535
0.001 0.000 0.333 0.205 0.461
0.930 0.069 0.000 0.000 0.001
0.000 0.001 0.333 0.663 0.003
occupations:
0.210 0.010 0.010 0.000 0.019
0.010 0.974 -0.001 0.016 0.001
0.010 -0.001 0.974 -0.016 0.001
0.000 0.016 -0.016 0.210 -0.000
0.019 0.001 0.001 -0.000 0.974
atomic mag. moment = 1.614061
atom 2 Tr[ns(na)] (up, down, total) = 3.34222 4.95632 8.29854
spin 1
eigenvalues:
0.210 0.210 0.973 0.975 0.975
eigenvectors:
0.117 0.882 0.000 0.001 0.000
0.000 0.000 0.333 0.149 0.517
0.001 0.000 0.333 0.185 0.481
0.882 0.117 0.000 0.000 0.001
0.000 0.001 0.333 0.665 0.001
occupations:
0.210 0.010 0.010 0.000 0.019
0.010 0.974 -0.001 0.017 0.001
0.010 -0.001 0.974 -0.017 0.001
0.000 0.017 -0.017 0.210 -0.000
0.019 0.001 0.001 -0.000 0.974
spin 2
eigenvalues:
0.982 0.982 0.997 0.997 0.997
eigenvectors:
0.282 0.718 0.000 0.000 0.000
0.000 0.000 0.164 0.502 0.333
0.000 0.000 0.169 0.498 0.333
0.718 0.282 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.333
occupations:
0.982 -0.000 -0.000 0.000 -0.000
-0.000 0.997 0.000 -0.000 -0.000
-0.000 0.000 0.997 0.000 -0.000
0.000 -0.000 0.000 0.982 -0.000
-0.000 -0.000 -0.000 -0.000 0.997
atomic mag. moment = -1.614094
N of occupied +U levels = 16.597011
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 1.6 secs
total energy = -267.17452961 Ry
Harris-Foulkes estimate = -267.22403112 Ry
estimated scf accuracy < 0.78315143 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.47 Bohr mag/cell
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.45E-03, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90815 4.03434 8.94248
spin 1
eigenvalues:
0.961 0.961 0.996 0.996 0.996
eigenvectors:
0.196 0.803 0.000 0.000 0.000
0.000 0.000 0.333 0.142 0.525
0.000 0.000 0.333 0.193 0.474
0.803 0.196 0.000 0.000 0.000
0.000 0.000 0.333 0.665 0.001
occupations:
0.961 -0.000 -0.000 0.000 -0.000
-0.000 0.996 -0.000 -0.000 0.000
-0.000 -0.000 0.996 0.000 0.000
0.000 -0.000 0.000 0.961 -0.000
-0.000 0.000 0.000 -0.000 0.996
spin 2
eigenvalues:
0.552 0.552 0.976 0.976 0.978
eigenvectors:
0.166 0.834 0.000 0.000 0.000
0.000 0.000 0.146 0.520 0.333
0.000 0.000 0.188 0.479 0.333
0.834 0.166 0.000 0.000 0.000
0.000 0.000 0.666 0.001 0.333
occupations:
0.552 0.000 0.000 0.000 0.001
0.000 0.977 0.001 0.001 -0.001
0.000 0.001 0.977 -0.001 -0.001
0.000 0.001 -0.001 0.552 -0.000
0.001 -0.001 -0.001 -0.000 0.977
atomic mag. moment = 0.873810
atom 2 Tr[ns(na)] (up, down, total) = 4.02628 4.90613 8.93241
spin 1
eigenvalues:
0.548 0.548 0.976 0.976 0.978
eigenvectors:
0.101 0.899 0.000 0.000 0.000
0.000 0.000 0.136 0.531 0.333
0.000 0.000 0.200 0.467 0.333
0.899 0.101 0.000 0.000 0.000
0.000 0.000 0.665 0.002 0.333
occupations:
0.548 0.000 0.000 0.000 0.001
0.000 0.977 0.001 0.001 -0.001
0.000 0.001 0.977 -0.001 -0.001
0.000 0.001 -0.001 0.548 -0.000
0.001 -0.001 -0.001 -0.000 0.977
spin 2
eigenvalues:
0.960 0.960 0.995 0.995 0.995
eigenvectors:
0.094 0.906 0.000 0.000 0.000
0.000 0.000 0.333 0.139 0.528
0.000 0.000 0.333 0.196 0.470
0.906 0.094 0.000 0.000 0.000
0.000 0.000 0.333 0.665 0.002
occupations:
0.960 -0.000 -0.000 0.000 -0.000
-0.000 0.995 -0.000 -0.000 0.000
-0.000 -0.000 0.995 0.000 0.000
0.000 -0.000 0.000 0.960 -0.000
-0.000 0.000 0.000 -0.000 0.995
atomic mag. moment = -0.879857
N of occupied +U levels = 17.874892
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 1.9 secs
total energy = -267.08913858 Ry
Harris-Foulkes estimate = -267.61123915 Ry
estimated scf accuracy < 1.49561388 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.14 Bohr mag/cell
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.45E-03, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.87632 3.40865 8.28497
spin 1
eigenvalues:
0.953 0.953 0.989 0.990 0.990
eigenvectors:
0.096 0.904 0.000 0.000 0.000
0.000 0.000 0.333 0.145 0.522
0.000 0.000 0.333 0.190 0.477
0.904 0.096 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.001
occupations:
0.953 -0.000 -0.000 0.000 -0.000
-0.000 0.990 -0.000 -0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
0.000 -0.000 0.000 0.953 -0.000
-0.000 0.000 0.000 -0.000 0.990
spin 2
eigenvalues:
0.245 0.245 0.971 0.974 0.974
eigenvectors:
0.136 0.864 0.000 0.000 0.000
0.000 0.000 0.333 0.129 0.538
0.000 0.000 0.333 0.208 0.459
0.864 0.136 0.000 0.000 0.000
0.000 0.000 0.333 0.664 0.003
occupations:
0.245 0.002 0.002 0.000 0.005
0.002 0.973 -0.001 0.004 0.001
0.002 -0.001 0.973 -0.004 0.001
0.000 0.004 -0.004 0.245 -0.000
0.005 0.001 0.001 -0.000 0.973
atomic mag. moment = 1.467672
atom 2 Tr[ns(na)] (up, down, total) = 3.41570 4.88022 8.29593
spin 1
eigenvalues:
0.248 0.248 0.971 0.974 0.974
eigenvectors:
0.022 0.978 0.000 0.000 0.000
0.000 0.000 0.333 0.121 0.545
0.000 0.000 0.333 0.217 0.450
0.978 0.022 0.000 0.000 0.000
0.000 0.000 0.333 0.662 0.005
occupations:
0.248 0.002 0.002 0.000 0.005
0.002 0.973 -0.001 0.004 0.001
0.002 -0.001 0.973 -0.004 0.001
0.000 0.004 -0.004 0.248 -0.000
0.005 0.001 0.001 -0.000 0.973
spin 2
eigenvalues:
0.955 0.955 0.990 0.990 0.990
eigenvectors:
0.138 0.862 0.000 0.000 0.000
0.000 0.000 0.333 0.167 0.500
0.000 0.000 0.333 0.167 0.500
0.862 0.138 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.955 -0.000 -0.000 0.000 -0.000
-0.000 0.990 -0.000 -0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
0.000 -0.000 0.000 0.955 -0.000
-0.000 0.000 0.000 -0.000 0.990
atomic mag. moment = -1.464518
N of occupied +U levels = 16.580893
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 2.2 secs
total energy = -267.35297187 Ry
Harris-Foulkes estimate = -267.45476931 Ry
estimated scf accuracy < 0.27649050 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 4 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.64E-04, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.88274 3.69868 8.58142
spin 1
eigenvalues:
0.950 0.950 0.994 0.994 0.994
eigenvectors:
0.107 0.893 0.000 0.000 0.000
0.000 0.000 0.333 0.148 0.519
0.000 0.000 0.333 0.186 0.481
0.893 0.107 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.001
occupations:
0.950 -0.000 -0.000 0.000 -0.000
-0.000 0.994 -0.000 -0.000 0.000
-0.000 -0.000 0.994 0.000 0.000
0.000 -0.000 0.000 0.950 -0.000
-0.000 0.000 0.000 -0.000 0.994
spin 2
eigenvalues:
0.380 0.380 0.979 0.979 0.981
eigenvectors:
0.533 0.467 0.000 0.000 0.000
0.000 0.000 0.182 0.485 0.333
0.000 0.000 0.152 0.515 0.333
0.467 0.533 0.000 0.000 0.000
0.000 0.000 0.666 0.000 0.333
occupations:
0.380 0.002 0.002 0.000 0.003
0.002 0.979 0.001 0.003 -0.001
0.002 0.001 0.979 -0.003 -0.001
0.000 0.003 -0.003 0.380 -0.000
0.003 -0.001 -0.001 -0.000 0.979
atomic mag. moment = 1.184051
atom 2 Tr[ns(na)] (up, down, total) = 3.67462 4.87263 8.54726
spin 1
eigenvalues:
0.368 0.368 0.979 0.979 0.980
eigenvectors:
0.183 0.817 0.000 0.000 0.000
0.000 0.000 0.211 0.456 0.333
0.000 0.000 0.126 0.540 0.333
0.817 0.183 0.000 0.000 0.000
0.000 0.000 0.663 0.004 0.333
occupations:
0.368 0.002 0.002 0.000 0.004
0.002 0.979 0.001 0.003 -0.001
0.002 0.001 0.979 -0.003 -0.001
0.000 0.003 -0.003 0.368 -0.000
0.004 -0.001 -0.001 -0.000 0.979
spin 2
eigenvalues:
0.946 0.946 0.994 0.994 0.994
eigenvectors:
0.037 0.963 0.000 0.000 0.000
0.000 0.000 0.333 0.160 0.506
0.000 0.000 0.333 0.173 0.493
0.963 0.037 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.946 -0.000 -0.000 0.000 -0.000
-0.000 0.994 -0.000 -0.000 0.000
-0.000 -0.000 0.994 0.000 0.000
0.000 -0.000 0.000 0.946 -0.000
-0.000 0.000 0.000 -0.000 0.994
atomic mag. moment = -1.198013
N of occupied +U levels = 17.128676
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 2.6 secs
total energy = -267.41763023 Ry
Harris-Foulkes estimate = -267.42893133 Ry
estimated scf accuracy < 0.05106984 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.64 Bohr mag/cell
iteration # 5 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.60E-04, avg # of iterations = 2.4
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.81448 3.60161 8.41608
spin 1
eigenvalues:
0.921 0.921 0.991 0.991 0.991
eigenvectors:
0.214 0.786 0.000 0.000 0.000
0.000 0.000 0.333 0.163 0.504
0.000 0.000 0.333 0.170 0.496
0.786 0.214 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.921 0.000 0.000 0.000 0.000
0.000 0.991 -0.000 0.000 0.000
0.000 -0.000 0.991 -0.000 0.000
0.000 0.000 -0.000 0.921 -0.000
0.000 0.000 0.000 -0.000 0.991
spin 2
eigenvalues:
0.334 0.334 0.978 0.978 0.978
eigenvectors:
0.173 0.827 0.000 0.000 0.000
0.000 0.000 0.129 0.537 0.333
0.000 0.000 0.207 0.460 0.333
0.827 0.173 0.000 0.000 0.000
0.000 0.000 0.664 0.003 0.333
occupations:
0.334 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.334 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.212869
atom 2 Tr[ns(na)] (up, down, total) = 3.72928 4.88074 8.61002
spin 1
eigenvalues:
0.396 0.396 0.979 0.979 0.980
eigenvectors:
0.093 0.907 0.000 0.000 0.000
0.000 0.000 0.180 0.487 0.333
0.000 0.000 0.154 0.513 0.333
0.907 0.093 0.000 0.000 0.000
0.000 0.000 0.666 0.000 0.333
occupations:
0.396 0.002 0.002 0.000 0.004
0.002 0.979 0.000 0.003 -0.000
0.002 0.000 0.979 -0.003 -0.000
0.000 0.003 -0.003 0.396 -0.000
0.004 -0.000 -0.000 -0.000 0.979
spin 2
eigenvalues:
0.950 0.950 0.993 0.993 0.993
eigenvectors:
0.129 0.871 0.000 0.000 0.000
0.000 0.000 0.333 0.188 0.478
0.000 0.000 0.333 0.146 0.521
0.871 0.129 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.001
occupations:
0.950 -0.000 -0.000 0.000 -0.000
-0.000 0.993 -0.000 -0.000 0.000
-0.000 -0.000 0.993 0.000 0.000
0.000 -0.000 0.000 0.950 -0.000
-0.000 0.000 0.000 -0.000 0.993
atomic mag. moment = -1.151462
N of occupied +U levels = 17.026104
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 2.9 secs
total energy = -267.42284936 Ry
Harris-Foulkes estimate = -267.42737322 Ry
estimated scf accuracy < 0.02644760 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.62 Bohr mag/cell
iteration # 6 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.26E-05, avg # of iterations = 1.4
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.85245 3.66677 8.51922
spin 1
eigenvalues:
0.938 0.938 0.992 0.992 0.992
eigenvectors:
0.091 0.909 0.000 0.000 0.000
0.000 0.000 0.333 0.161 0.506
0.000 0.000 0.333 0.172 0.494
0.909 0.091 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.938 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.938 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.366 0.366 0.978 0.978 0.979
eigenvectors:
0.125 0.875 0.000 0.000 0.000
0.000 0.000 0.156 0.511 0.333
0.000 0.000 0.177 0.489 0.333
0.875 0.125 0.000 0.000 0.000
0.000 0.000 0.666 0.000 0.333
occupations:
0.366 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.366 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.185684
atom 2 Tr[ns(na)] (up, down, total) = 3.65735 4.84835 8.50570
spin 1
eigenvalues:
0.361 0.361 0.978 0.978 0.979
eigenvectors:
0.233 0.767 0.000 0.000 0.000
0.000 0.000 0.145 0.522 0.333
0.000 0.000 0.190 0.477 0.333
0.767 0.233 0.000 0.000 0.000
0.000 0.000 0.666 0.001 0.333
occupations:
0.361 0.002 0.002 0.000 0.004
0.002 0.979 0.000 0.004 -0.000
0.002 0.000 0.979 -0.004 -0.000
0.000 0.004 -0.004 0.361 -0.000
0.004 -0.000 -0.000 -0.000 0.979
spin 2
eigenvalues:
0.936 0.936 0.992 0.992 0.992
eigenvectors:
0.083 0.917 0.000 0.000 0.000
0.000 0.000 0.333 0.127 0.540
0.000 0.000 0.333 0.210 0.456
0.917 0.083 0.000 0.000 0.000
0.000 0.000 0.333 0.663 0.004
occupations:
0.936 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.936 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.190996
N of occupied +U levels = 17.024917
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 3.1 secs
total energy = -267.42535651 Ry
Harris-Foulkes estimate = -267.42530970 Ry
estimated scf accuracy < 0.00035664 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.63 Bohr mag/cell
iteration # 7 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-06, avg # of iterations = 3.9
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.84621 3.66827 8.51448
spin 1
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.146 0.854 0.000 0.000 0.000
0.000 0.000 0.333 0.148 0.518
0.000 0.000 0.333 0.186 0.481
0.854 0.146 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.001
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.367 0.367 0.978 0.978 0.979
eigenvectors:
0.031 0.969 0.000 0.000 0.000
0.000 0.000 0.162 0.505 0.333
0.000 0.000 0.172 0.495 0.333
0.969 0.031 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.333
occupations:
0.367 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.367 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.177936
atom 2 Tr[ns(na)] (up, down, total) = 3.66406 4.84435 8.50841
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.273 0.727 0.000 0.000 0.000
0.000 0.000 0.149 0.518 0.333
0.000 0.000 0.185 0.482 0.333
0.727 0.273 0.000 0.000 0.000
0.000 0.000 0.666 0.001 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.003 -0.000
0.002 0.000 0.978 -0.003 -0.000
0.000 0.003 -0.003 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.934 0.934 0.992 0.992 0.992
eigenvectors:
0.054 0.946 0.000 0.000 0.000
0.000 0.000 0.333 0.122 0.544
0.000 0.000 0.333 0.215 0.451
0.946 0.054 0.000 0.000 0.000
0.000 0.000 0.333 0.662 0.004
occupations:
0.934 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.934 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180291
N of occupied +U levels = 17.022885
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 3.5 secs
total energy = -267.42550790 Ry
Harris-Foulkes estimate = -267.42553606 Ry
estimated scf accuracy < 0.00009785 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.61 Bohr mag/cell
iteration # 8 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.06E-07, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.84505 3.66522 8.51027
spin 1
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.175 0.825 0.000 0.000 0.000
0.000 0.000 0.333 0.188 0.478
0.000 0.000 0.333 0.146 0.521
0.825 0.175 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.001
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.066 0.934 0.000 0.000 0.000
0.000 0.000 0.108 0.559 0.333
0.000 0.000 0.234 0.433 0.333
0.934 0.066 0.000 0.000 0.000
0.000 0.000 0.659 0.008 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.179838
atom 2 Tr[ns(na)] (up, down, total) = 3.66502 4.84504 8.51006
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.099 0.901 0.000 0.000 0.000
0.000 0.000 0.183 0.484 0.333
0.000 0.000 0.151 0.515 0.333
0.901 0.099 0.000 0.000 0.000
0.000 0.000 0.666 0.000 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.121 0.879 0.000 0.000 0.000
0.000 0.000 0.333 0.163 0.504
0.000 0.000 0.333 0.170 0.496
0.879 0.121 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180010
N of occupied +U levels = 17.020331
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 3.7 secs
total energy = -267.42551603 Ry
Harris-Foulkes estimate = -267.42551792 Ry
estimated scf accuracy < 0.00000632 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.61 Bohr mag/cell
iteration # 9 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.98E-08, avg # of iterations = 2.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.84499 3.66456 8.50955
spin 1
eigenvalues:
0.934 0.934 0.992 0.992 0.992
eigenvectors:
0.057 0.943 0.000 0.000 0.000
0.000 0.000 0.333 0.174 0.492
0.000 0.000 0.333 0.159 0.508
0.943 0.057 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.934 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.934 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.153 0.847 0.000 0.000 0.000
0.000 0.000 0.165 0.502 0.333
0.000 0.000 0.169 0.498 0.333
0.847 0.153 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.180426
atom 2 Tr[ns(na)] (up, down, total) = 3.66468 4.84510 8.50979
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.184 0.816 0.000 0.000 0.000
0.000 0.000 0.123 0.544 0.333
0.000 0.000 0.214 0.452 0.333
0.816 0.184 0.000 0.000 0.000
0.000 0.000 0.662 0.004 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.141 0.859 0.000 0.000 0.000
0.000 0.000 0.333 0.154 0.512
0.000 0.000 0.333 0.179 0.487
0.859 0.141 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180421
N of occupied +U levels = 17.019333
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 4.0 secs
total energy = -267.42551755 Ry
Harris-Foulkes estimate = -267.42551753 Ry
estimated scf accuracy < 0.00000013 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.61 Bohr mag/cell
iteration # 10 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.11E-10, avg # of iterations = 2.6
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.84500 3.66461 8.50960
spin 1
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.121 0.879 0.000 0.000 0.000
0.000 0.000 0.333 0.171 0.496
0.000 0.000 0.333 0.162 0.504
0.879 0.121 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.113 0.887 0.000 0.000 0.000
0.000 0.000 0.160 0.507 0.333
0.000 0.000 0.173 0.493 0.333
0.887 0.113 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.180391
atom 2 Tr[ns(na)] (up, down, total) = 3.66461 4.84502 8.50963
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.143 0.857 0.000 0.000 0.000
0.000 0.000 0.210 0.456 0.333
0.000 0.000 0.127 0.540 0.333
0.857 0.143 0.000 0.000 0.000
0.000 0.000 0.663 0.004 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.088 0.912 0.000 0.000 0.000
0.000 0.000 0.333 0.155 0.511
0.000 0.000 0.333 0.178 0.488
0.912 0.088 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180402
N of occupied +U levels = 17.019229
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 4.4 secs
total energy = -267.42551760 Ry
Harris-Foulkes estimate = -267.42551759 Ry
estimated scf accuracy < 4.9E-09 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.61 Bohr mag/cell
iteration # 11 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.52E-11, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.84500 3.66462 8.50962
spin 1
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.253 0.747 0.000 0.000 0.000
0.000 0.000 0.333 0.142 0.524
0.000 0.000 0.333 0.192 0.475
0.747 0.253 0.000 0.000 0.000
0.000 0.000 0.333 0.665 0.001
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.168 0.832 0.000 0.000 0.000
0.000 0.000 0.144 0.522 0.333
0.000 0.000 0.190 0.476 0.333
0.832 0.168 0.000 0.000 0.000
0.000 0.000 0.666 0.001 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.180380
atom 2 Tr[ns(na)] (up, down, total) = 3.66463 4.84501 8.50964
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.098 0.902 0.000 0.000 0.000
0.000 0.000 0.156 0.511 0.333
0.000 0.000 0.178 0.489 0.333
0.902 0.098 0.000 0.000 0.000
0.000 0.000 0.666 0.000 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.159 0.841 0.000 0.000 0.000
0.000 0.000 0.333 0.162 0.504
0.000 0.000 0.333 0.171 0.496
0.841 0.159 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180382
N of occupied +U levels = 17.019263
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 4.8 secs
total energy = -267.42551760 Ry
Harris-Foulkes estimate = -267.42551760 Ry
estimated scf accuracy < 5.8E-10 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.61 Bohr mag/cell
iteration # 12 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-12, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.84500 3.66463 8.50963
spin 1
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.063 0.937 0.000 0.000 0.000
0.000 0.000 0.333 0.159 0.508
0.000 0.000 0.333 0.175 0.492
0.937 0.063 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.099 0.901 0.000 0.000 0.000
0.000 0.000 0.229 0.437 0.333
0.000 0.000 0.111 0.556 0.333
0.901 0.099 0.000 0.000 0.000
0.000 0.000 0.660 0.007 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.180375
atom 2 Tr[ns(na)] (up, down, total) = 3.66463 4.84501 8.50963
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.101 0.899 0.000 0.000 0.000
0.000 0.000 0.180 0.487 0.333
0.000 0.000 0.154 0.513 0.333
0.899 0.101 0.000 0.000 0.000
0.000 0.000 0.666 0.000 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.196 0.804 0.000 0.000 0.000
0.000 0.000 0.333 0.188 0.479
0.000 0.000 0.333 0.146 0.520
0.804 0.196 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.001
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180376
N of occupied +U levels = 17.019268
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.0000
-------
Magnetic moment per site:
atom: 1 charge: 7.7600 magn: 1.1765 constr: 0.0000
atom: 2 charge: 7.7600 magn: -1.1765 constr: 0.0000
atom: 3 charge: 5.6338 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.6338 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 5.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2438 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6699 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1443 PWs) bands (ev):
-8.6498 -7.2188 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3830
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6790 10.6790 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 12.3095 ev
! total energy = -267.42551760 Ry
Harris-Foulkes estimate = -267.42551760 Ry
estimated scf accuracy < 1.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -30.30344762 Ry
hartree contribution = 54.35620176 Ry
xc contribution = -100.02923919 Ry
ewald contribution = -191.44903255 Ry
Hubbard energy = 0.00000000 Ry
smearing contrib. (-TS) = -0.00000000 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.61 Bohr mag/cell
convergence has been achieved in 12 iterations
Writing output data file NiO.save/
init_run : 0.36s CPU 0.37s WALL ( 1 calls)
electrons : 3.73s CPU 3.78s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
wfcinit:wfcr : 0.06s CPU 0.06s WALL ( 8 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
hinit0 : 0.19s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 1.82s CPU 1.85s WALL ( 12 calls)
sum_band : 1.06s CPU 1.07s WALL ( 12 calls)
v_of_rho : 0.52s CPU 0.52s WALL ( 13 calls)
v_h : 0.01s CPU 0.01s WALL ( 13 calls)
v_xc : 0.51s CPU 0.51s WALL ( 13 calls)
newd : 0.31s CPU 0.32s WALL ( 13 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 208 calls)
cegterg : 1.75s CPU 1.78s WALL ( 96 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 96 calls)
addusdens : 0.62s CPU 0.62s WALL ( 12 calls)
Called by *egterg:
h_psi : 1.54s CPU 1.57s WALL ( 339 calls)
s_psi : 0.02s CPU 0.02s WALL ( 347 calls)
g_psi : 0.00s CPU 0.00s WALL ( 235 calls)
cdiaghg : 0.18s CPU 0.19s WALL ( 331 calls)
cegterg:over : 0.03s CPU 0.03s WALL ( 235 calls)
cegterg:upda : 0.01s CPU 0.01s WALL ( 235 calls)
cegterg:last : 0.01s CPU 0.01s WALL ( 96 calls)
Called by h_psi:
h_psi:pot : 1.53s CPU 1.55s WALL ( 339 calls)
h_psi:calbec : 0.03s CPU 0.02s WALL ( 339 calls)
vloc_psi : 1.48s CPU 1.51s WALL ( 339 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 339 calls)
vhpsi : 0.01s CPU 0.02s WALL ( 339 calls)
General routines
calbec : 0.05s CPU 0.05s WALL ( 878 calls)
fft : 0.19s CPU 0.19s WALL ( 319 calls)
ffts : 0.01s CPU 0.01s WALL ( 50 calls)
fftw : 1.72s CPU 1.67s WALL ( 11718 calls)
interpolate : 0.02s CPU 0.02s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
fft_scatt_xy : 0.21s CPU 0.24s WALL ( 12087 calls)
fft_scatt_yz : 0.60s CPU 0.55s WALL ( 12087 calls)
Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 12 calls)
vhpsi : 0.01s CPU 0.02s WALL ( 339 calls)
PWSCF : 5.02s CPU 5.10s WALL
This run was terminated on: 14: 8: 5 6Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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