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Program PWSCF v.6.3 starts on 7Sep2018 at 10:18: 9
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
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.pbe-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 87 44 13 14663 5209 863
Max 88 47 14 14688 5219 886
Sum 703 361 109 117447 41709 7021
bravais-lattice index = 0
lattice parameter (alat) = 5.3370 a.u.
unit-cell volume = 1020.0352 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 22.00
number of Kohn-Sham states= 11
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 360.0000 Ry
convergence threshold = 1.0E-15
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 5.336971 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 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 7.748186 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.129062 )
PseudoPot. # 1 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: a128b0288b8c2a77f60c629508f0875a
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 O read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/O.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: 2d9b751e792dc3e2bf7510553724b146
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
Ni 10.00 58.69340 Ni( 1.00)
O 6.00 15.99940 O ( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ni 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 [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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 [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 3.8740930 )
2 O tau( 2) = ( 0.5000000 0.2886751 3.5410443 )
3 O tau( 3) = ( 0.0000000 0.5773503 4.2071418 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.5000000 )
2 O tau( 2) = ( 0.6666667 0.3333333 0.4570159 )
3 O tau( 3) = ( 0.3333333 0.6666667 0.5429841 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.7500000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000
k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.7500000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.7500000
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.3750000
k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.7500000
Dense grid: 117447 G-vectors FFT dimensions: ( 36, 36, 250)
Smooth grid: 41709 G-vectors FFT dimensions: ( 24, 24, 180)
Dynamical RAM for wfc: 0.11 MB
Dynamical RAM for wfc (w. buffer): 0.55 MB
Dynamical RAM for U proj.: 0.05 MB
Dynamical RAM for U proj. (w. buff.): 0.25 MB
Dynamical RAM for str. fact: 0.45 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.34 MB
Dynamical RAM for qrad: 2.59 MB
Dynamical RAM for rho,v,vnew: 1.62 MB
Dynamical RAM for rhoin: 0.54 MB
Dynamical RAM for rho*nmix: 3.59 MB
Dynamical RAM for G-vectors: 0.88 MB
Dynamical RAM for h,s,v(r/c): 0.09 MB
Dynamical RAM for <psi|beta>: 0.01 MB
Dynamical RAM for psi: 0.44 MB
Dynamical RAM for hpsi: 0.44 MB
Dynamical RAM for spsi: 0.44 MB
Dynamical RAM for wfcinit/wfcrot: 0.34 MB
Dynamical RAM for addusdens: 42.13 MB
Estimated static dynamical RAM per process > 13.05 MB
Estimated max dynamical RAM per process > 55.18 MB
Estimated total dynamical RAM > 441.47 MB
Check: negative core charge= -0.000022
Initial potential from superposition of free atoms
starting charge 21.99975, renormalised to 22.00000
negative rho (up, down): 5.149E-04 0.000E+00
--- 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
atom 1 Tr[ns(na)] = 8.00000
eigenvalues:
0.800 0.800 0.800 0.800 0.800
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:
0.800 0.000 0.000 0.000 0.000
0.000 0.800 0.000 0.000 0.000
0.000 0.000 0.800 0.000 0.000
0.000 0.000 0.000 0.800 0.000
0.000 0.000 0.000 0.000 0.800
N of occupied +U levels = 8.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 17 randomized atomic wfcs
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 7.42462
eigenvalues:
0.381 0.381 0.984 0.984 0.984
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.495 0.104 0.000 0.019 0.383
0.104 0.495 0.000 0.383 0.019
0.070 0.332 0.000 0.570 0.028
0.332 0.070 0.000 0.028 0.570
occupations:
0.984 0.000 -0.000 0.000 0.000
0.000 0.623 0.000 -0.000 -0.296
-0.000 0.000 0.623 -0.296 0.000
0.000 -0.000 -0.296 0.741 -0.000
0.000 -0.296 0.000 -0.000 0.741
N of occupied +U levels = 7.424620
--- exit write_ns ---
negative rho (up, down): 5.666E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 1.5 secs
total energy = -167.52344842 Ry
Harris-Foulkes estimate = -167.90282432 Ry
estimated scf accuracy < 0.86072564 Ry
iteration # 2 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.91E-03, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 9.18840
eigenvalues:
0.812 0.812 0.986 0.993 0.993
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.457 0.115 0.000 0.018 0.410
0.115 0.457 0.000 0.410 0.018
0.086 0.342 0.000 0.549 0.024
0.342 0.086 0.000 0.024 0.549
occupations:
0.986 0.000 -0.000 0.000 0.000
0.000 0.889 0.000 -0.000 -0.090
-0.000 0.000 0.889 -0.090 0.000
0.000 -0.000 -0.090 0.915 -0.000
0.000 -0.090 0.000 -0.000 0.915
N of occupied +U levels = 9.188402
--- exit write_ns ---
negative rho (up, down): 5.617E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 1.7 secs
total energy = -167.60508741 Ry
Harris-Foulkes estimate = -168.00894017 Ry
estimated scf accuracy < 1.90106746 Ry
iteration # 3 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.91E-03, avg # of iterations = 3.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.09643
eigenvalues:
0.548 0.548 0.979 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.478 0.109 0.000 0.018 0.394
0.109 0.478 0.000 0.394 0.018
0.077 0.336 0.000 0.561 0.026
0.336 0.077 0.000 0.026 0.561
occupations:
0.979 0.000 -0.000 0.000 0.000
0.000 0.729 0.000 -0.000 -0.216
-0.000 0.000 0.729 -0.216 0.000
0.000 -0.000 -0.216 0.806 -0.000
0.000 -0.216 0.000 -0.000 0.806
N of occupied +U levels = 8.096431
--- exit write_ns ---
negative rho (up, down): 6.011E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 1.9 secs
total energy = -167.79894316 Ry
Harris-Foulkes estimate = -167.80035513 Ry
estimated scf accuracy < 0.02036320 Ry
iteration # 4 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.26E-05, avg # of iterations = 2.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.08366
eigenvalues:
0.546 0.546 0.979 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.483 0.108 0.000 0.019 0.391
0.108 0.483 0.000 0.391 0.019
0.075 0.334 0.000 0.564 0.027
0.334 0.075 0.000 0.027 0.564
occupations:
0.979 0.000 -0.000 0.000 0.000
0.000 0.726 0.000 -0.000 -0.216
-0.000 0.000 0.726 -0.216 0.000
0.000 -0.000 -0.216 0.806 -0.000
0.000 -0.216 0.000 -0.000 0.806
N of occupied +U levels = 8.083663
--- exit write_ns ---
negative rho (up, down): 6.892E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 2.1 secs
total energy = -167.80141923 Ry
Harris-Foulkes estimate = -167.80275294 Ry
estimated scf accuracy < 0.00930402 Ry
iteration # 5 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.23E-05, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.18133
eigenvalues:
0.570 0.570 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.491 0.106 0.000 0.019 0.384
0.106 0.491 0.000 0.384 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.738 0.000 -0.000 -0.204
-0.000 0.000 0.738 -0.204 0.000
0.000 -0.000 -0.204 0.819 -0.000
0.000 -0.204 0.000 -0.000 0.819
N of occupied +U levels = 8.181333
--- exit write_ns ---
negative rho (up, down): 6.808E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 2.3 secs
total energy = -167.80202287 Ry
Harris-Foulkes estimate = -167.80325409 Ry
estimated scf accuracy < 0.00413607 Ry
iteration # 6 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.88E-05, avg # of iterations = 3.2
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.11248
eigenvalues:
0.553 0.553 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.492 0.106 0.000 0.019 0.384
0.106 0.492 0.000 0.384 0.019
0.071 0.331 0.000 0.570 0.028
0.331 0.071 0.000 0.028 0.570
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.727 0.000 -0.000 -0.212
-0.000 0.000 0.727 -0.212 0.000
0.000 -0.000 -0.212 0.812 -0.000
0.000 -0.212 0.000 -0.000 0.812
N of occupied +U levels = 8.112476
--- exit write_ns ---
negative rho (up, down): 6.786E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 2.6 secs
total energy = -167.80274060 Ry
Harris-Foulkes estimate = -167.80278618 Ry
estimated scf accuracy < 0.00050052 Ry
iteration # 7 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.28E-06, avg # of iterations = 1.2
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.11482
eigenvalues:
0.554 0.554 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.492 0.106 0.000 0.019 0.384
0.106 0.492 0.000 0.384 0.019
0.071 0.331 0.000 0.570 0.028
0.331 0.071 0.000 0.028 0.570
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.728 0.000 -0.000 -0.212
-0.000 0.000 0.728 -0.212 0.000
0.000 -0.000 -0.212 0.812 -0.000
0.000 -0.212 0.000 -0.000 0.812
N of occupied +U levels = 8.114821
--- exit write_ns ---
negative rho (up, down): 6.793E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 2.8 secs
total energy = -167.80268400 Ry
Harris-Foulkes estimate = -167.80276537 Ry
estimated scf accuracy < 0.00033367 Ry
iteration # 8 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.52E-06, avg # of iterations = 3.2
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13733
eigenvalues:
0.559 0.559 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.107 0.000 0.019 0.385
0.107 0.490 0.000 0.385 0.019
0.072 0.332 0.000 0.569 0.028
0.332 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.731 0.000 -0.000 -0.209
-0.000 0.000 0.731 -0.209 0.000
0.000 -0.000 -0.209 0.814 -0.000
0.000 -0.209 0.000 -0.000 0.814
N of occupied +U levels = 8.137326
--- exit write_ns ---
negative rho (up, down): 6.805E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 3.1 secs
total energy = -167.80274515 Ry
Harris-Foulkes estimate = -167.80275096 Ry
estimated scf accuracy < 0.00005091 Ry
iteration # 9 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.31E-07, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13645
eigenvalues:
0.559 0.559 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.107 0.000 0.019 0.385
0.107 0.490 0.000 0.385 0.019
0.072 0.332 0.000 0.569 0.028
0.332 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.731 0.000 -0.000 -0.210
-0.000 0.000 0.731 -0.210 0.000
0.000 -0.000 -0.210 0.814 -0.000
0.000 -0.210 0.000 -0.000 0.814
N of occupied +U levels = 8.136453
--- exit write_ns ---
negative rho (up, down): 6.818E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 3.4 secs
total energy = -167.80274359 Ry
Harris-Foulkes estimate = -167.80274731 Ry
estimated scf accuracy < 0.00002880 Ry
iteration # 10 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.31E-07, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13234
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.332 0.000 0.569 0.028
0.332 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.731 0.000 -0.000 -0.210
-0.000 0.000 0.731 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.132344
--- exit write_ns ---
negative rho (up, down): 6.832E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 3.6 secs
total energy = -167.80274589 Ry
Harris-Foulkes estimate = -167.80274616 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 11 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.59E-09, avg # of iterations = 3.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13057
eigenvalues:
0.557 0.557 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.130571
--- exit write_ns ---
negative rho (up, down): 6.844E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 3.9 secs
total energy = -167.80274649 Ry
Harris-Foulkes estimate = -167.80274658 Ry
estimated scf accuracy < 0.00000125 Ry
iteration # 12 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.59E-09, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13055
eigenvalues:
0.557 0.557 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.130548
--- exit write_ns ---
negative rho (up, down): 6.853E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 4.1 secs
total energy = -167.80274633 Ry
Harris-Foulkes estimate = -167.80274653 Ry
estimated scf accuracy < 0.00000122 Ry
iteration # 13 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.59E-09, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13115
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131149
--- exit write_ns ---
negative rho (up, down): 6.859E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 4.3 secs
total energy = -167.80274637 Ry
Harris-Foulkes estimate = -167.80274641 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 14 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.54E-10, avg # of iterations = 3.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13185
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.731 0.000 -0.000 -0.210
-0.000 0.000 0.731 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131853
--- exit write_ns ---
negative rho (up, down): 6.863E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 4.5 secs
total energy = -167.80274641 Ry
Harris-Foulkes estimate = -167.80274645 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 15 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.54E-10, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13150
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.731 0.000 -0.000 -0.210
-0.000 0.000 0.731 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131504
--- exit write_ns ---
negative rho (up, down): 6.867E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 4.7 secs
total energy = -167.80274642 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 5.9E-09 Ry
iteration # 16 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.70E-11, avg # of iterations = 3.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13131
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131305
--- exit write_ns ---
negative rho (up, down): 6.869E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 5.0 secs
total energy = -167.80274642 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 17 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.70E-11, avg # of iterations = 3.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13148
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.731 0.000 -0.000 -0.210
-0.000 0.000 0.731 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131483
--- exit write_ns ---
negative rho (up, down): 6.871E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 5.2 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 18 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.71E-12, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13147
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.731 0.000 -0.000 -0.210
-0.000 0.000 0.731 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131475
--- exit write_ns ---
negative rho (up, down): 6.872E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 5.4 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 7.4E-10 Ry
iteration # 19 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.37E-12, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131446
--- exit write_ns ---
negative rho (up, down): 6.873E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 5.6 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 2.8E-11 Ry
iteration # 20 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.27E-13, avg # of iterations = 2.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131446
--- exit write_ns ---
negative rho (up, down): 6.873E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 5.8 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 2.3E-11 Ry
iteration # 21 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.03E-13, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131449
--- exit write_ns ---
negative rho (up, down): 6.874E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 6.0 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 3.2E-12 Ry
iteration # 22 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131449
--- exit write_ns ---
negative rho (up, down): 6.874E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 6.2 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 2.8E-12 Ry
iteration # 23 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131449
--- exit write_ns ---
negative rho (up, down): 6.874E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 6.4 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 1.6E-12 Ry
iteration # 24 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131449
--- exit write_ns ---
negative rho (up, down): 6.874E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 6.6 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 9.9E-13 Ry
iteration # 25 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131449
--- exit write_ns ---
negative rho (up, down): 6.874E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 6.8 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 7.1E-13 Ry
iteration # 26 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131450
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 7.0 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 6.2E-13 Ry
iteration # 27 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131450
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 7.2 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 1.1E-13 Ry
iteration # 28 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 7.4 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 2.5E-13 Ry
iteration # 29 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 7.6 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 4.1E-13 Ry
iteration # 30 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 7.8 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 5.8E-13 Ry
iteration # 31 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 8.0 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 7.1E-13 Ry
iteration # 32 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 8.2 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 8.3E-13 Ry
iteration # 33 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 8.4 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 8.4E-13 Ry
iteration # 34 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 8.6 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 6.5E-13 Ry
iteration # 35 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 8.8 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 3.0E-13 Ry
iteration # 36 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 9.0 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 2.7E-13 Ry
iteration # 37 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 9.2 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 2.8E-13 Ry
iteration # 38 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 9.4 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 3.3E-13 Ry
iteration # 39 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131451
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 9.7 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 1.8E-13 Ry
iteration # 40 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131450
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 9.9 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 1.4E-14 Ry
iteration # 41 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131450
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 10.1 secs
total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 4.0E-15 Ry
iteration # 42 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.13145
eigenvalues:
0.558 0.558 0.978 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.490 0.106 0.000 0.019 0.385
0.106 0.490 0.000 0.385 0.019
0.072 0.331 0.000 0.569 0.028
0.331 0.072 0.000 0.028 0.569
occupations:
0.978 0.000 -0.000 0.000 0.000
0.000 0.730 0.000 -0.000 -0.210
-0.000 0.000 0.730 -0.210 0.000
0.000 -0.000 -0.210 0.813 -0.000
0.000 -0.210 0.000 -0.000 0.813
N of occupied +U levels = 8.131450
--- exit write_ns ---
negative rho (up, down): 6.875E-04 0.000E+00
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 10.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5225 PWs) bands (ev):
-24.5643 -22.2762 -10.5226 -10.5226 -10.4238 -7.2656 -7.2656 -6.4438
-6.1612 -6.1612 -5.4165
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000
k = 0.0000 0.2887 0.0000 ( 5222 PWs) bands (ev):
-23.8612 -22.3276 -10.7658 -10.0979 -9.8295 -9.0108 -8.0408 -6.6144
-5.9769 -5.8555 -5.5522
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000
k = 0.0000-0.5774 0.0000 ( 5232 PWs) bands (ev):
-22.7789 -22.6530 -11.6129 -9.8100 -9.6604 -8.7974 -7.8186 -6.9159
-6.8568 -6.8053 -6.2245
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000
k = 0.2500 0.4330 0.0000 ( 5180 PWs) bands (ev):
-22.9694 -22.4610 -10.7089 -10.5854 -9.5983 -8.8467 -8.5873 -7.2094
-6.7443 -6.2870 -5.6169
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000
highest occupied level (ev): -5.4165
! total energy = -167.80274643 Ry
Harris-Foulkes estimate = -167.80274643 Ry
estimated scf accuracy < 2.0E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1319.72356182 Ry
hartree contribution = 671.32883672 Ry
xc contribution = -59.07960441 Ry
ewald contribution = 539.67158309 Ry
Hubbard energy = 0.00000000 Ry
convergence has been achieved in 42 iterations
Writing output data file NiO2.save/
init_run : 0.66s CPU 0.67s WALL ( 1 calls)
electrons : 8.49s CPU 9.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 4 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
hinit0 : 0.28s CPU 0.28s WALL ( 1 calls)
Called by electrons:
c_bands : 2.12s CPU 2.14s WALL ( 42 calls)
sum_band : 3.23s CPU 3.59s WALL ( 42 calls)
v_of_rho : 0.98s CPU 0.99s WALL ( 43 calls)
v_h : 0.06s CPU 0.06s WALL ( 43 calls)
v_xc : 0.93s CPU 0.93s WALL ( 43 calls)
newd : 1.95s CPU 2.15s WALL ( 43 calls)
mix_rho : 0.16s CPU 0.16s WALL ( 42 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.09s WALL ( 344 calls)
cegterg : 1.86s CPU 1.89s WALL ( 168 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 168 calls)
addusdens : 2.57s CPU 2.92s WALL ( 42 calls)
Called by *egterg:
h_psi : 1.62s CPU 1.64s WALL ( 487 calls)
s_psi : 0.04s CPU 0.03s WALL ( 491 calls)
g_psi : 0.01s CPU 0.01s WALL ( 315 calls)
cdiaghg : 0.09s CPU 0.09s WALL ( 483 calls)
cegterg:over : 0.05s CPU 0.05s WALL ( 315 calls)
cegterg:upda : 0.02s CPU 0.02s WALL ( 315 calls)
cegterg:last : 0.01s CPU 0.01s WALL ( 168 calls)
Called by h_psi:
h_psi:pot : 1.59s CPU 1.61s WALL ( 487 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 487 calls)
vloc_psi : 1.51s CPU 1.53s WALL ( 487 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 487 calls)
vhpsi : 0.02s CPU 0.03s WALL ( 487 calls)
General routines
calbec : 0.10s CPU 0.09s WALL ( 1314 calls)
fft : 0.53s CPU 0.54s WALL ( 557 calls)
ffts : 0.02s CPU 0.02s WALL ( 85 calls)
fftw : 1.70s CPU 1.68s WALL ( 10464 calls)
interpolate : 0.06s CPU 0.06s WALL ( 43 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatt_xy : 0.20s CPU 0.24s WALL ( 11106 calls)
fft_scatt_yz : 0.74s CPU 0.70s WALL ( 11106 calls)
Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 42 calls)
vhpsi : 0.02s CPU 0.03s WALL ( 487 calls)
PWSCF : 9.74s CPU 10.35s WALL
This run was terminated on: 10:18:19 7Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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