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Program PWSCF v.6.3 starts on 7Sep2018 at 10:24:52
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 Co.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P 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 116 57 17 16150 5681 948
Max 117 58 20 16163 5698 956
Sum 931 463 151 129225 45537 7611
bravais-lattice index = 0
lattice parameter (alat) = 5.3150 a.u.
unit-cell volume = 727.2754 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 29.00
number of Kohn-Sham states= 19
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 480.0000 Ry
convergence threshold = 1.0E-15
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 5.315004 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 -0.866025 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 5.593163 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 0.000000 )
b(2) = ( 1.000000 0.577350 0.000000 )
b(3) = ( 0.000000 0.000000 0.178790 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Co.pbe-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: 8528290abd77cc00a2a9a6987c7157c0
Pseudo is Projector augmented-wave + core cor, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1193 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-kjpaw_psl.0.1.UPF
MD5 check sum: 1e927852c49318c850216dd5c5b268cd
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: BESSEL
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
Co 17.00 58.93319 Co( 1.00)
O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Co -0.500
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Co 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) = ( 0 1 0 )
( 1 0 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 0 0 )
( -1 -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) = ( -1 -1 0 )
( 0 1 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) = ( 0 -1 0 )
( -1 0 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 0 0 )
( 1 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) = ( 1 1 0 )
( 0 -1 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 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.5000000 0.2886751 -0.3327466 )
3 O tau( 3) = ( 0.5000000 -0.2886751 0.3327466 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.3333333 0.6666667 -0.0594917 )
3 O tau( 3) = ( 0.6666667 0.3333333 0.0594917 )
number of k points= 7 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.1666667 0.0962250 0.0000000), wk = 0.1666667
k( 3) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1666667
k( 4) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0833333
k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1666667
k( 6) = ( 0.5000000 0.0962250 0.0000000), wk = 0.3333333
k( 7) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( -0.0000000 0.1666667 0.0000000), wk = 0.1666667
k( 3) = ( -0.0000000 0.3333333 0.0000000), wk = 0.1666667
k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0833333
k( 5) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1666667
k( 6) = ( 0.1666667 0.3333333 0.0000000), wk = 0.3333333
k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
Dense grid: 129225 G-vectors FFT dimensions: ( 40, 40, 216)
Smooth grid: 45537 G-vectors FFT dimensions: ( 27, 27, 150)
Dynamical RAM for wfc: 0.21 MB
Dynamical RAM for wfc (w. buffer): 3.10 MB
Dynamical RAM for U proj.: 0.05 MB
Dynamical RAM for U proj. (w. buff.): 0.82 MB
Dynamical RAM for str. fact: 0.49 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.37 MB
Dynamical RAM for qrad: 2.98 MB
Dynamical RAM for rho,v,vnew: 3.46 MB
Dynamical RAM for rhoin: 1.15 MB
Dynamical RAM for rho*nmix: 7.89 MB
Dynamical RAM for G-vectors: 0.97 MB
Dynamical RAM for h,s,v(r/c): 0.26 MB
Dynamical RAM for <psi|beta>: 0.01 MB
Dynamical RAM for psi: 0.83 MB
Dynamical RAM for hpsi: 0.83 MB
Dynamical RAM for spsi: 0.83 MB
Dynamical RAM for wfcinit/wfcrot: 0.42 MB
Dynamical RAM for addusdens: 46.59 MB
Estimated static dynamical RAM per process > 23.94 MB
Estimated max dynamical RAM per process > 70.53 MB
Estimated total dynamical RAM > 564.21 MB
Generating pointlists ...
new r_m : 0.2749 (alat units) 1.4610 (a.u.) for type 1
new r_m : 0.2749 (alat units) 1.4610 (a.u.) for type 2
Check: negative core charge= -0.000004
Initial potential from superposition of free atoms
starting charge 28.99971, renormalised to 29.00000
negative rho (up, down): 1.206E-04 3.355E-04
--- 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)] (up, down, total) = 2.00000 5.00000 7.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
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:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
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 = -3.000000
N of occupied +U levels = 7.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 18 randomized atomic wfcs + 1 random wfcs
Checking if some PAW data can be deallocated...
PAW data deallocated on 5 nodes for type: 1
PAW data deallocated on 3 nodes for type: 2
total cpu time spent up to now is 1.8 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 0.49596 4.98411 5.48007
spin 1
eigenvalues:
0.053 0.058 0.058 0.163 0.163
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.462 0.281 0.257
0.000 0.462 0.000 0.257 0.281
0.000 0.538 0.000 0.221 0.241
0.000 0.000 0.538 0.241 0.221
occupations:
0.053 0.000 0.000 0.000 0.000
0.000 0.115 0.000 -0.000 0.053
0.000 0.000 0.115 0.053 -0.000
0.000 -0.000 0.053 0.107 -0.000
0.000 0.053 -0.000 -0.000 0.107
spin 2
eigenvalues:
0.995 0.995 0.997 0.998 0.998
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.077 0.174 0.000 0.231 0.518
0.174 0.077 0.000 0.518 0.231
0.520 0.229 0.000 0.173 0.077
0.229 0.520 0.000 0.077 0.173
occupations:
0.997 0.000 0.000 0.000 0.000
0.000 0.997 0.000 -0.000 -0.001
0.000 0.000 0.997 -0.001 0.000
0.000 -0.000 -0.001 0.996 -0.000
0.000 -0.001 0.000 -0.000 0.996
atomic mag. moment = -4.488145
N of occupied +U levels = 5.480068
--- exit write_ns ---
negative rho (up, down): 1.803E-04 3.090E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 2.8 secs
total energy = -458.87316117 Ry
Harris-Foulkes estimate = -459.83315475 Ry
estimated scf accuracy < 2.70137548 Ry
total magnetization = -5.00 Bohr mag/cell
absolute magnetization = 5.00 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.32E-03, avg # of iterations = 2.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.19138 4.86840 9.05978
spin 1
eigenvalues:
0.694 0.694 0.915 0.944 0.944
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.375 0.218 0.000 0.045 0.361
0.218 0.375 0.000 0.361 0.045
0.149 0.257 0.000 0.527 0.066
0.257 0.149 0.000 0.066 0.527
occupations:
0.915 0.000 0.000 0.000 0.000
0.000 0.796 0.000 -0.000 -0.123
0.000 0.000 0.796 -0.123 0.000
0.000 -0.000 -0.123 0.842 -0.000
0.000 -0.123 0.000 -0.000 0.842
spin 2
eigenvalues:
0.948 0.948 0.990 0.991 0.991
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.392 0.213 0.000 0.039 0.356
0.213 0.392 0.000 0.356 0.039
0.139 0.256 0.000 0.545 0.060
0.256 0.139 0.000 0.060 0.545
occupations:
0.990 0.000 0.000 0.000 0.000
0.000 0.965 0.000 -0.000 -0.021
0.000 0.000 0.965 -0.021 0.000
0.000 -0.000 -0.021 0.974 -0.000
0.000 -0.021 0.000 -0.000 0.974
atomic mag. moment = -0.677025
N of occupied +U levels = 9.059778
--- exit write_ns ---
negative rho (up, down): 1.928E-04 2.959E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 3.6 secs
total energy = -459.06403302 Ry
Harris-Foulkes estimate = -459.93324418 Ry
estimated scf accuracy < 6.64255586 Ry
total magnetization = -1.03 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.32E-03, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 1.22152 4.94299 6.16450
spin 1
eigenvalues:
0.186 0.188 0.188 0.330 0.330
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.008 0.367 0.427 0.198
0.000 0.367 0.008 0.198 0.427
0.000 0.611 0.013 0.119 0.256
0.000 0.013 0.611 0.256 0.119
occupations:
0.186 0.000 0.000 0.000 0.000
0.000 0.277 0.000 -0.000 0.069
0.000 0.000 0.277 0.069 -0.000
0.000 -0.000 0.069 0.241 -0.000
0.000 0.069 -0.000 -0.000 0.241
spin 2
eigenvalues:
0.980 0.980 0.994 0.995 0.995
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.404 0.207 0.000 0.039 0.350
0.207 0.404 0.000 0.350 0.039
0.132 0.257 0.000 0.551 0.061
0.257 0.132 0.000 0.061 0.551
occupations:
0.994 0.000 0.000 0.000 0.000
0.000 0.986 0.000 -0.000 -0.007
0.000 0.000 0.986 -0.007 0.000
0.000 -0.000 -0.007 0.989 -0.000
0.000 -0.007 0.000 -0.000 0.989
atomic mag. moment = -3.721468
N of occupied +U levels = 6.164504
--- exit write_ns ---
negative rho (up, down): 2.616E-04 2.830E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 4.5 secs
total energy = -459.59535531 Ry
Harris-Foulkes estimate = -459.60271250 Ry
estimated scf accuracy < 0.46570889 Ry
total magnetization = -4.76 Bohr mag/cell
absolute magnetization = 4.76 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.61E-03, avg # of iterations = 2.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.87197 4.71308 8.58504
spin 1
eigenvalues:
0.614 0.614 0.847 0.898 0.898
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.395 0.209 0.000 0.053 0.343
0.209 0.395 0.000 0.343 0.053
0.137 0.259 0.000 0.523 0.080
0.259 0.137 0.000 0.080 0.523
occupations:
0.847 0.000 0.000 0.000 0.000
0.000 0.727 0.000 -0.000 -0.139
0.000 0.000 0.727 -0.139 0.000
0.000 -0.000 -0.139 0.786 -0.000
0.000 -0.139 0.000 -0.000 0.786
spin 2
eigenvalues:
0.871 0.871 0.988 0.991 0.991
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.352 0.229 0.000 0.040 0.379
0.229 0.352 0.000 0.379 0.040
0.165 0.254 0.000 0.526 0.056
0.254 0.165 0.000 0.056 0.526
occupations:
0.988 0.000 0.000 0.000 0.000
0.000 0.921 0.000 -0.000 -0.059
0.000 0.000 0.921 -0.059 0.000
0.000 -0.000 -0.059 0.941 -0.000
0.000 -0.059 0.000 -0.000 0.941
atomic mag. moment = -0.841111
N of occupied +U levels = 8.585043
--- exit write_ns ---
negative rho (up, down): 4.639E-04 3.808E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 5.4 secs
total energy = -459.74655586 Ry
Harris-Foulkes estimate = -459.96076482 Ry
estimated scf accuracy < 3.11547570 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.20 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.61E-03, avg # of iterations = 2.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.22340 4.31912 7.54252
spin 1
eigenvalues:
0.474 0.474 0.701 0.787 0.787
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.366 0.216 0.000 0.080 0.338
0.216 0.366 0.000 0.338 0.080
0.155 0.263 0.000 0.471 0.111
0.263 0.155 0.000 0.111 0.471
occupations:
0.701 0.000 0.000 0.000 0.000
0.000 0.605 0.000 -0.000 -0.154
0.000 0.000 0.605 -0.154 0.000
0.000 -0.000 -0.154 0.656 -0.000
0.000 -0.154 0.000 -0.000 0.656
spin 2
eigenvalues:
0.678 0.678 0.985 0.989 0.989
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.354 0.225 0.000 0.042 0.379
0.225 0.354 0.000 0.379 0.042
0.163 0.257 0.000 0.522 0.057
0.257 0.163 0.000 0.057 0.522
occupations:
0.985 0.000 0.000 0.000 0.000
0.000 0.809 0.000 -0.000 -0.153
0.000 0.000 0.809 -0.153 0.000
0.000 -0.000 -0.153 0.858 -0.000
0.000 -0.153 0.000 -0.000 0.858
atomic mag. moment = -1.095713
N of occupied +U levels = 7.542519
--- exit write_ns ---
negative rho (up, down): 4.591E-04 3.409E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 6.2 secs
total energy = -459.81146444 Ry
Harris-Foulkes estimate = -459.88622940 Ry
estimated scf accuracy < 0.33536903 Ry
total magnetization = -1.05 Bohr mag/cell
absolute magnetization = 1.36 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.16E-03, avg # of iterations = 1.2
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 2.83635 4.47209 7.30844
spin 1
eigenvalues:
0.439 0.439 0.647 0.647 0.663
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.279 0.240 0.100 0.381 0.000
0.240 0.279 0.381 0.100 0.000
0.222 0.258 0.412 0.108 0.000
0.258 0.222 0.108 0.412 0.000
occupations:
0.663 0.000 0.000 0.000 0.000
0.000 0.539 0.000 -0.000 -0.104
0.000 0.000 0.539 -0.104 0.000
0.000 -0.000 -0.104 0.547 -0.000
0.000 -0.104 0.000 -0.000 0.547
spin 2
eigenvalues:
0.750 0.750 0.990 0.991 0.991
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.381 0.220 0.000 0.040 0.359
0.220 0.381 0.000 0.359 0.040
0.146 0.253 0.000 0.540 0.061
0.253 0.146 0.000 0.061 0.540
occupations:
0.990 0.000 0.000 0.000 0.000
0.000 0.846 0.000 -0.000 -0.118
0.000 0.000 0.846 -0.118 0.000
0.000 -0.000 -0.118 0.895 -0.000
0.000 -0.118 0.000 -0.000 0.895
atomic mag. moment = -1.635735
N of occupied +U levels = 7.308443
--- exit write_ns ---
negative rho (up, down): 3.546E-04 2.975E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 7.1 secs
total energy = -459.89604001 Ry
Harris-Foulkes estimate = -459.82454868 Ry
estimated scf accuracy < 0.26773510 Ry
total magnetization = -1.75 Bohr mag/cell
absolute magnetization = 1.91 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.23E-04, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25929 4.24475 7.50403
spin 1
eigenvalues:
0.481 0.481 0.692 0.803 0.803
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.368 0.216 0.000 0.077 0.340
0.216 0.368 0.000 0.340 0.077
0.154 0.263 0.000 0.476 0.107
0.263 0.154 0.000 0.107 0.476
occupations:
0.692 0.000 0.000 0.000 0.000
0.000 0.615 0.000 -0.000 -0.159
0.000 0.000 0.615 -0.159 0.000
0.000 -0.000 -0.159 0.669 -0.000
0.000 -0.159 0.000 -0.000 0.669
spin 2
eigenvalues:
0.642 0.642 0.985 0.988 0.988
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.348 0.226 0.000 0.042 0.384
0.226 0.348 0.000 0.384 0.042
0.168 0.258 0.000 0.518 0.057
0.258 0.168 0.000 0.057 0.518
occupations:
0.985 0.000 0.000 0.000 0.000
0.000 0.789 0.000 -0.000 -0.171
0.000 0.000 0.789 -0.171 0.000
0.000 -0.000 -0.171 0.841 -0.000
0.000 -0.171 0.000 -0.000 0.841
atomic mag. moment = -0.985462
N of occupied +U levels = 7.504032
--- exit write_ns ---
negative rho (up, down): 3.137E-04 2.938E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 7.9 secs
total energy = -459.93519604 Ry
Harris-Foulkes estimate = -459.92748542 Ry
estimated scf accuracy < 0.17660663 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.21 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.09E-04, avg # of iterations = 1.4
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.19811 4.08713 7.28523
spin 1
eigenvalues:
0.467 0.467 0.663 0.801 0.801
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.367 0.214 0.000 0.077 0.341
0.214 0.367 0.000 0.341 0.077
0.154 0.264 0.000 0.474 0.107
0.264 0.154 0.000 0.107 0.474
occupations:
0.663 0.000 0.000 0.000 0.000
0.000 0.606 0.000 -0.000 -0.165
0.000 0.000 0.606 -0.165 0.000
0.000 -0.000 -0.165 0.661 -0.000
0.000 -0.165 0.000 -0.000 0.661
spin 2
eigenvalues:
0.565 0.565 0.985 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.357 0.221 0.000 0.043 0.380
0.221 0.357 0.000 0.380 0.043
0.161 0.261 0.000 0.519 0.058
0.261 0.161 0.000 0.058 0.519
occupations:
0.985 0.000 0.000 0.000 0.000
0.000 0.743 0.000 -0.000 -0.208
0.000 0.000 0.743 -0.208 0.000
0.000 -0.000 -0.208 0.808 -0.000
0.000 -0.208 0.000 -0.000 0.808
atomic mag. moment = -0.889019
N of occupied +U levels = 7.285232
--- exit write_ns ---
negative rho (up, down): 3.125E-04 2.891E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 8.8 secs
total energy = -459.94560646 Ry
Harris-Foulkes estimate = -459.94531882 Ry
estimated scf accuracy < 0.01679751 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.07 Bohr mag/cell
iteration # 9 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.79E-05, avg # of iterations = 4.6
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.20101 4.08619 7.28720
spin 1
eigenvalues:
0.468 0.468 0.664 0.801 0.801
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.368 0.214 0.000 0.077 0.341
0.214 0.368 0.000 0.341 0.077
0.154 0.264 0.000 0.475 0.107
0.264 0.154 0.000 0.107 0.475
occupations:
0.664 0.000 0.000 0.000 0.000
0.000 0.607 0.000 -0.000 -0.164
0.000 0.000 0.607 -0.164 0.000
0.000 -0.000 -0.164 0.662 -0.000
0.000 -0.164 0.000 -0.000 0.662
spin 2
eigenvalues:
0.564 0.564 0.985 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.358 0.220 0.000 0.043 0.379
0.220 0.358 0.000 0.379 0.043
0.161 0.261 0.000 0.520 0.058
0.261 0.161 0.000 0.058 0.520
occupations:
0.985 0.000 0.000 0.000 0.000
0.000 0.742 0.000 -0.000 -0.208
0.000 0.000 0.742 -0.208 0.000
0.000 -0.000 -0.208 0.808 -0.000
0.000 -0.208 0.000 -0.000 0.808
atomic mag. moment = -0.885187
N of occupied +U levels = 7.287200
--- exit write_ns ---
negative rho (up, down): 3.132E-04 2.894E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 9.8 secs
total energy = -459.94854467 Ry
Harris-Foulkes estimate = -459.94677257 Ry
estimated scf accuracy < 0.01481430 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.06 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.11E-05, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.21802 4.07728 7.29530
spin 1
eigenvalues:
0.473 0.473 0.666 0.803 0.803
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.214 0.000 0.077 0.340
0.214 0.369 0.000 0.340 0.077
0.153 0.264 0.000 0.476 0.107
0.264 0.153 0.000 0.107 0.476
occupations:
0.666 0.000 0.000 0.000 0.000
0.000 0.610 0.000 -0.000 -0.163
0.000 0.000 0.610 -0.163 0.000
0.000 -0.000 -0.163 0.665 -0.000
0.000 -0.163 0.000 -0.000 0.665
spin 2
eigenvalues:
0.560 0.560 0.985 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.361 0.219 0.000 0.043 0.377
0.219 0.361 0.000 0.377 0.043
0.159 0.261 0.000 0.521 0.059
0.261 0.159 0.000 0.059 0.521
occupations:
0.985 0.000 0.000 0.000 0.000
0.000 0.739 0.000 -0.000 -0.210
0.000 0.000 0.739 -0.210 0.000
0.000 -0.000 -0.210 0.807 -0.000
0.000 -0.210 0.000 -0.000 0.807
atomic mag. moment = -0.859269
N of occupied +U levels = 7.295300
--- exit write_ns ---
negative rho (up, down): 3.121E-04 3.040E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 10.5 secs
total energy = -459.95095439 Ry
Harris-Foulkes estimate = -459.94881195 Ry
estimated scf accuracy < 0.01299024 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.05 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.48E-05, avg # of iterations = 1.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.24576 4.04536 7.29112
spin 1
eigenvalues:
0.482 0.482 0.669 0.806 0.806
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.374 0.213 0.000 0.076 0.338
0.213 0.374 0.000 0.338 0.076
0.150 0.264 0.000 0.479 0.107
0.264 0.150 0.000 0.107 0.479
occupations:
0.669 0.000 0.000 0.000 0.000
0.000 0.616 0.000 -0.000 -0.159
0.000 0.000 0.616 -0.159 0.000
0.000 -0.000 -0.159 0.672 -0.000
0.000 -0.159 0.000 -0.000 0.672
spin 2
eigenvalues:
0.544 0.544 0.985 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.371 0.215 0.000 0.043 0.372
0.215 0.371 0.000 0.372 0.043
0.152 0.262 0.000 0.526 0.060
0.262 0.152 0.000 0.060 0.526
occupations:
0.985 0.000 0.000 0.000 0.000
0.000 0.727 0.000 -0.000 -0.218
0.000 0.000 0.727 -0.218 0.000
0.000 -0.000 -0.218 0.803 -0.000
0.000 -0.218 0.000 -0.000 0.803
atomic mag. moment = -0.799596
N of occupied +U levels = 7.291123
--- exit write_ns ---
negative rho (up, down): 3.122E-04 3.364E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 11.3 secs
total energy = -459.95180259 Ry
Harris-Foulkes estimate = -459.95155951 Ry
estimated scf accuracy < 0.00699753 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.02 Bohr mag/cell
iteration # 12 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.41E-05, avg # of iterations = 1.7
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.26434 4.00590 7.27024
spin 1
eigenvalues:
0.491 0.491 0.669 0.807 0.807
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.377 0.212 0.000 0.075 0.337
0.212 0.377 0.000 0.337 0.075
0.148 0.263 0.000 0.481 0.107
0.263 0.148 0.000 0.107 0.481
occupations:
0.669 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.156
0.000 0.000 0.621 -0.156 0.000
0.000 -0.000 -0.156 0.677 -0.000
0.000 -0.156 0.000 -0.000 0.677
spin 2
eigenvalues:
0.524 0.524 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.384 0.209 0.000 0.042 0.364
0.209 0.384 0.000 0.364 0.042
0.143 0.264 0.000 0.531 0.062
0.264 0.143 0.000 0.062 0.531
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.712 0.000 -0.000 -0.227
0.000 0.000 0.712 -0.227 0.000
0.000 -0.000 -0.227 0.798 -0.000
0.000 -0.227 0.000 -0.000 0.798
atomic mag. moment = -0.741557
N of occupied +U levels = 7.270240
--- exit write_ns ---
negative rho (up, down): 3.148E-04 3.376E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 12.0 secs
total energy = -459.95231335 Ry
Harris-Foulkes estimate = -459.95246263 Ry
estimated scf accuracy < 0.00201147 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.02 Bohr mag/cell
iteration # 13 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.94E-06, avg # of iterations = 3.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.27036 3.99208 7.26243
spin 1
eigenvalues:
0.494 0.494 0.669 0.807 0.807
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.376 0.212 0.000 0.075 0.337
0.212 0.376 0.000 0.337 0.075
0.149 0.263 0.000 0.481 0.107
0.263 0.149 0.000 0.107 0.481
occupations:
0.669 0.000 0.000 0.000 0.000
0.000 0.623 0.000 -0.000 -0.154
0.000 0.000 0.623 -0.154 0.000
0.000 -0.000 -0.154 0.678 -0.000
0.000 -0.154 0.000 -0.000 0.678
spin 2
eigenvalues:
0.516 0.516 0.986 0.986 0.987
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.389 0.207 0.042 0.362 0.000
0.207 0.389 0.362 0.042 0.000
0.140 0.264 0.533 0.062 0.000
0.264 0.140 0.062 0.533 0.000
occupations:
0.987 0.000 0.000 0.000 0.000
0.000 0.706 0.000 -0.000 -0.231
0.000 0.000 0.706 -0.231 0.000
0.000 -0.000 -0.231 0.796 -0.000
0.000 -0.231 0.000 -0.000 0.796
atomic mag. moment = -0.721722
N of occupied +U levels = 7.262434
--- exit write_ns ---
negative rho (up, down): 3.128E-04 3.186E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 12.8 secs
total energy = -459.95251344 Ry
Harris-Foulkes estimate = -459.95250611 Ry
estimated scf accuracy < 0.00130910 Ry
total magnetization = -1.01 Bohr mag/cell
absolute magnetization = 1.02 Bohr mag/cell
iteration # 14 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.51E-06, avg # of iterations = 1.7
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.27027 3.98577 7.25603
spin 1
eigenvalues:
0.494 0.494 0.669 0.806 0.806
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.372 0.214 0.000 0.076 0.339
0.214 0.372 0.000 0.339 0.076
0.151 0.263 0.000 0.479 0.107
0.263 0.151 0.000 0.107 0.479
occupations:
0.669 0.000 0.000 0.000 0.000
0.000 0.624 0.000 -0.000 -0.154
0.000 0.000 0.624 -0.154 0.000
0.000 -0.000 -0.154 0.677 -0.000
0.000 -0.154 0.000 -0.000 0.677
spin 2
eigenvalues:
0.513 0.513 0.986 0.986 0.987
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.390 0.206 0.042 0.361 0.000
0.206 0.390 0.361 0.042 0.000
0.140 0.264 0.534 0.062 0.000
0.264 0.140 0.062 0.534 0.000
occupations:
0.987 0.000 0.000 0.000 0.000
0.000 0.704 0.000 -0.000 -0.232
0.000 0.000 0.704 -0.232 0.000
0.000 -0.000 -0.232 0.795 -0.000
0.000 -0.232 0.000 -0.000 0.795
atomic mag. moment = -0.715497
N of occupied +U levels = 7.256035
--- exit write_ns ---
negative rho (up, down): 3.112E-04 3.072E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 13.6 secs
total energy = -459.95256323 Ry
Harris-Foulkes estimate = -459.95255953 Ry
estimated scf accuracy < 0.00070577 Ry
total magnetization = -1.01 Bohr mag/cell
absolute magnetization = 1.02 Bohr mag/cell
iteration # 15 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.43E-06, avg # of iterations = 2.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.26924 3.98353 7.25277
spin 1
eigenvalues:
0.494 0.494 0.669 0.806 0.806
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.370 0.214 0.000 0.076 0.339
0.214 0.370 0.000 0.339 0.076
0.152 0.263 0.000 0.478 0.107
0.263 0.152 0.000 0.107 0.478
occupations:
0.669 0.000 0.000 0.000 0.000
0.000 0.624 0.000 -0.000 -0.154
0.000 0.000 0.624 -0.154 0.000
0.000 -0.000 -0.154 0.677 -0.000
0.000 -0.154 0.000 -0.000 0.677
spin 2
eigenvalues:
0.512 0.512 0.986 0.986 0.987
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.390 0.206 0.042 0.361 0.000
0.206 0.390 0.361 0.042 0.000
0.139 0.264 0.534 0.062 0.000
0.264 0.139 0.062 0.534 0.000
occupations:
0.987 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.714287
N of occupied +U levels = 7.252771
--- exit write_ns ---
negative rho (up, down): 3.097E-04 2.997E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 14.4 secs
total energy = -459.95259751 Ry
Harris-Foulkes estimate = -459.95257771 Ry
estimated scf accuracy < 0.00045597 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.02 Bohr mag/cell
iteration # 16 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.57E-06, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.26751 3.98357 7.25108
spin 1
eigenvalues:
0.494 0.494 0.668 0.806 0.806
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.370 0.214 0.000 0.076 0.340
0.214 0.370 0.000 0.340 0.076
0.153 0.263 0.000 0.478 0.107
0.263 0.153 0.000 0.107 0.478
occupations:
0.668 0.000 0.000 0.000 0.000
0.000 0.623 0.000 -0.000 -0.154
0.000 0.000 0.623 -0.154 0.000
0.000 -0.000 -0.154 0.676 -0.000
0.000 -0.154 0.000 -0.000 0.676
spin 2
eigenvalues:
0.512 0.512 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.139 0.264 0.000 0.534 0.063
0.264 0.139 0.000 0.063 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.716052
N of occupied +U levels = 7.251081
--- exit write_ns ---
negative rho (up, down): 3.093E-04 2.972E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 15.1 secs
total energy = -459.95260441 Ry
Harris-Foulkes estimate = -459.95260313 Ry
estimated scf accuracy < 0.00031446 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 17 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.08E-06, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.26633 3.98306 7.24939
spin 1
eigenvalues:
0.494 0.494 0.668 0.805 0.805
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.370 0.214 0.000 0.076 0.340
0.214 0.370 0.000 0.340 0.076
0.153 0.263 0.000 0.478 0.107
0.263 0.153 0.000 0.107 0.478
occupations:
0.668 0.000 0.000 0.000 0.000
0.000 0.623 0.000 -0.000 -0.154
0.000 0.000 0.623 -0.154 0.000
0.000 -0.000 -0.154 0.676 -0.000
0.000 -0.154 0.000 -0.000 0.676
spin 2
eigenvalues:
0.512 0.512 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.391 0.206 0.000 0.042 0.361
0.206 0.391 0.000 0.361 0.042
0.139 0.264 0.000 0.534 0.063
0.264 0.139 0.000 0.063 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.716734
N of occupied +U levels = 7.249390
--- exit write_ns ---
negative rho (up, down): 3.058E-04 2.909E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 15.9 secs
total energy = -459.95259367 Ry
Harris-Foulkes estimate = -459.95260700 Ry
estimated scf accuracy < 0.00023396 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 18 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.07E-07, avg # of iterations = 2.3
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25686 3.98098 7.23784
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.368 0.215 0.000 0.076 0.340
0.215 0.368 0.000 0.340 0.076
0.153 0.263 0.000 0.476 0.107
0.263 0.153 0.000 0.107 0.476
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.154
0.000 0.000 0.621 -0.154 0.000
0.000 -0.000 -0.154 0.674 -0.000
0.000 -0.154 0.000 -0.000 0.674
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.139 0.264 0.000 0.534 0.062
0.264 0.139 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.724115
N of occupied +U levels = 7.237841
--- exit write_ns ---
negative rho (up, down): 3.060E-04 2.908E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 16.6 secs
total energy = -459.95261945 Ry
Harris-Foulkes estimate = -459.95261950 Ry
estimated scf accuracy < 0.00000171 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 19 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.89E-09, avg # of iterations = 3.9
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25572 3.98129 7.23700
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725572
N of occupied +U levels = 7.237002
--- exit write_ns ---
negative rho (up, down): 3.061E-04 2.909E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 17.6 secs
total energy = -459.95262283 Ry
Harris-Foulkes estimate = -459.95262288 Ry
estimated scf accuracy < 0.00000056 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 20 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.92E-09, avg # of iterations = 1.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25601 3.98149 7.23750
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725473
N of occupied +U levels = 7.237500
--- exit write_ns ---
negative rho (up, down): 3.062E-04 2.909E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 18.4 secs
total energy = -459.95262289 Ry
Harris-Foulkes estimate = -459.95262288 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 21 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.68E-10, avg # of iterations = 1.9
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25600 3.98157 7.23757
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.154
0.000 0.000 0.621 -0.154 0.000
0.000 -0.000 -0.154 0.673 -0.000
0.000 -0.154 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725565
N of occupied +U levels = 7.237569
--- exit write_ns ---
negative rho (up, down): 3.063E-04 2.909E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 19.1 secs
total energy = -459.95262290 Ry
Harris-Foulkes estimate = -459.95262290 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 22 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.69E-11, avg # of iterations = 2.4
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25592 3.98163 7.23755
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725716
N of occupied +U levels = 7.237550
--- exit write_ns ---
negative rho (up, down): 3.064E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 20.0 secs
total energy = -459.95262290 Ry
Harris-Foulkes estimate = -459.95262290 Ry
estimated scf accuracy < 3.2E-09 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 23 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.11E-11, avg # of iterations = 3.4
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725723
N of occupied +U levels = 7.237558
--- exit write_ns ---
negative rho (up, down): 3.064E-04 2.909E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 21.0 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 2.5E-10 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 24 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.55E-13, avg # of iterations = 2.9
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25593 3.98164 7.23757
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725715
N of occupied +U levels = 7.237565
--- exit write_ns ---
negative rho (up, down): 3.064E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 22.0 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 6.6E-11 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 25 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.29E-13, avg # of iterations = 2.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725714
N of occupied +U levels = 7.237563
--- exit write_ns ---
negative rho (up, down): 3.064E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 22.9 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 1.2E-11 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 26 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725716
N of occupied +U levels = 7.237563
--- exit write_ns ---
negative rho (up, down): 3.064E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 23.9 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 3.7E-12 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 27 ecut= 60.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.1
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725717
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 24.7 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 1.5E-12 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 28 ecut= 60.00 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)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725717
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 25.4 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 5.3E-13 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 29 ecut= 60.00 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)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725717
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 26.4 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 1.4E-13 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 30 ecut= 60.00 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)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725717
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 27.1 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 3.0E-14 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 31 ecut= 60.00 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)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725716
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 27.9 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 3.5E-14 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 32 ecut= 60.00 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)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725716
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 28.6 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 3.3E-15 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 33 ecut= 60.00 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)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725716
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 29.4 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 1.8E-15 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 34 ecut= 60.00 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)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725716
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
total cpu time spent up to now is 30.1 secs
total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 1.6E-15 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 35 ecut= 60.00 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)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725716
N of occupied +U levels = 7.237562
--- exit write_ns ---
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
Magnetic moment per site:
atom: 1 charge: 13.9577 magn: -0.7168 constr: 0.0000
atom: 2 charge: 5.1164 magn: -0.1024 constr: 0.0000
atom: 3 charge: 5.1164 magn: -0.1024 constr: 0.0000
total cpu time spent up to now is 30.8 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5809 PWs) bands (ev):
-98.5224 -61.8078 -61.8078 -61.6234 -22.7886 -20.4928 -8.5141 -8.5141
-8.4709 -4.6949 -4.4095 -4.4095 -4.3829 -4.3829 -2.5017 -0.2400
-0.2400 3.6304 4.1515
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 0.0000 0.0000
0.0000 0.0000 0.0000
k = 0.1667 0.0962 0.0000 ( 5739 PWs) bands (ev):
-98.5204 -61.8275 -61.8123 -61.6203 -22.4433 -20.5283 -8.7229 -8.2971
-8.1142 -6.1604 -5.4702 -4.3130 -3.7365 -3.4988 -2.5228 -0.9626
-0.4270 4.4113 4.8106
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 1.0014 0.0000 0.0000
0.0000 0.0000 0.0000
k = 0.3333 0.1925 0.0000 ( 5702 PWs) bands (ev):
-98.5166 -61.8673 -61.8216 -61.6142 -21.6359 -20.6489 -9.0758 -8.0914
-7.8996 -6.9146 -6.0540 -4.6321 -3.6091 -3.4923 -2.9984 -1.2078
-0.4938 6.4678 6.6894
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 1.0017 0.0878 0.0000
0.0000 0.0000 0.0000
k =-0.5000-0.2887 0.0000 ( 5654 PWs) bands (ev):
-98.5146 -61.8871 -61.8263 -61.6111 -20.9563 -20.9376 -9.7356 -7.8688
-7.7845 -6.6427 -6.0256 -5.0647 -3.8496 -3.8338 -3.3211 -0.8775
-0.4003 8.7994 9.5055
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 1.0679 0.0000
0.0000 0.0000 0.0000
k = 0.3333 0.0000 0.0000 ( 5747 PWs) bands (ev):
-98.5176 -61.8536 -61.8233 -61.6158 -21.8663 -20.6004 -8.7726 -8.2390
-7.7098 -6.9059 -6.4919 -4.2967 -3.7251 -3.0281 -2.8825 -1.1745
-0.8337 5.8360 6.0770
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 0.1581 0.0037 0.0000
0.0000 0.0000 0.0000
k = 0.5000 0.0962 0.0000 ( 5694 PWs) bands (ev):
-98.5146 -61.8769 -61.8367 -61.6112 -21.1427 -20.7516 -9.2052 -8.4817
-7.4361 -6.7984 -6.4930 -5.1893 -3.7007 -3.5641 -3.0102 -0.9914
-0.8022 8.4048 8.5538
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 1.0001 0.1121 0.0000
0.0000 0.0000 0.0000
k = 0.6667 0.0000 0.0000 ( 5664 PWs) bands (ev):
-98.5136 -61.8629 -61.8629 -61.6096 -20.8417 -20.8417 -8.7134 -8.7134
-8.1827 -6.2724 -6.2724 -6.0460 -3.9567 -3.1022 -3.1022 -1.0155
-1.0155 10.8291 11.1311
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 0.4724 0.4724 0.0000
0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5809 PWs) bands (ev):
-99.4145 -62.6167 -62.6167 -62.6128 -22.9532 -20.6764 -8.9361 -8.8178
-8.8178 -5.1731 -5.1731 -4.9755 -4.5423 -4.5423 -3.4796 -0.6296
-0.6296 3.5757 4.0957
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 1.0025 0.0000
0.0000 0.0000 0.0000
k = 0.1667 0.0962 0.0000 ( 5739 PWs) bands (ev):
-99.4126 -62.6356 -62.6211 -62.6098 -22.6105 -20.7133 -9.0124 -8.5870
-8.5734 -6.4855 -5.9038 -4.6675 -4.3210 -4.0300 -3.4450 -1.3692
-0.7989 4.3655 4.7549
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 1.0068 0.0000
0.0000 0.0000 0.0000
k = 0.3333 0.1925 0.0000 ( 5702 PWs) bands (ev):
-99.4089 -62.6738 -62.6300 -62.6041 -21.8100 -20.8354 -9.3472 -8.3038
-8.1719 -7.3793 -6.3555 -4.9671 -4.3437 -4.2090 -3.8616 -1.6817
-0.8524 6.4228 6.6377
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 0.0000
0.0000 0.0000 0.0000
k =-0.5000-0.2887 0.0000 ( 5654 PWs) bands (ev):
-99.4070 -62.6928 -62.6345 -62.6012 -21.1361 -21.1235 -9.9680 -8.0694
-8.0182 -7.0996 -6.1523 -5.3298 -4.8502 -4.7148 -4.0901 -1.3686
-0.7684 8.7221 9.4464
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 0.0000
0.0000 0.0000 0.0000
k = 0.3333 0.0000 0.0000 ( 5747 PWs) bands (ev):
-99.4098 -62.6606 -62.6316 -62.6056 -22.0381 -20.7870 -9.0512 -8.4927
-8.0733 -7.2622 -6.8128 -4.5875 -4.5236 -3.8221 -3.6308 -1.5834
-1.2130 5.7946 6.0223
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 0.0000
0.0000 0.0000 0.0000
k = 0.5000 0.0962 0.0000 ( 5694 PWs) bands (ev):
-99.4070 -62.6830 -62.6445 -62.6013 -21.3223 -20.9378 -9.4426 -8.7081
-7.6608 -7.0522 -6.9063 -5.4899 -4.7333 -4.3762 -3.7009 -1.4375
-1.1880 8.3529 8.5062
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 0.0000
0.0000 0.0000 0.0000
k = 0.6667 0.0000 0.0000 ( 5664 PWs) bands (ev):
-99.4061 -62.6696 -62.6696 -62.5999 -21.0261 -21.0261 -8.9514 -8.9514
-8.3245 -6.6707 -6.6707 -6.1749 -5.1133 -3.8587 -3.8587 -1.4252
-1.4252 11.0279 11.2318
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 0.0000
0.0000 0.0000 0.0000
the Fermi energy is -3.0884 ev
! total energy = -459.95262291 Ry
Harris-Foulkes estimate = -459.95262291 Ry
estimated scf accuracy < 2.7E-16 Ry
total all-electron energy = -3087.824752 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1688.22439800 Ry
hartree contribution = 846.07832114 Ry
xc contribution = -45.24510595 Ry
ewald contribution = 534.11063865 Ry
Hubbard energy = 0.00000000 Ry
one-center paw contrib. = -106.67138385 Ry
-> PAW hartree energy AE = 219.53655220 Ry
-> PAW hartree energy PS = -218.47305533 Ry
-> PAW xc energy AE = -117.49086443 Ry
-> PAW xc energy PS = 28.81371059 Ry
-> total E_H with PAW = 847.14181801 Ry
-> total E_XC with PAW = -133.92225979 Ry
smearing contrib. (-TS) = -0.00069490 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
convergence has been achieved in 35 iterations
Writing output data file CoO2.save/
init_run : 1.04s CPU 1.06s WALL ( 1 calls)
electrons : 28.50s CPU 29.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.15s CPU 0.15s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 14 calls)
wfcinit:wfcr : 0.12s CPU 0.12s WALL ( 14 calls)
potinit : 0.28s CPU 0.29s WALL ( 1 calls)
hinit0 : 0.28s CPU 0.28s WALL ( 1 calls)
Called by electrons:
c_bands : 11.39s CPU 11.51s WALL ( 35 calls)
sum_band : 7.49s CPU 7.79s WALL ( 35 calls)
v_of_rho : 2.05s CPU 2.05s WALL ( 36 calls)
v_h : 0.05s CPU 0.05s WALL ( 36 calls)
v_xc : 1.99s CPU 2.00s WALL ( 36 calls)
newd : 2.34s CPU 2.46s WALL ( 36 calls)
PAW_pot : 4.97s CPU 4.99s WALL ( 36 calls)
mix_rho : 0.31s CPU 0.31s WALL ( 35 calls)
Called by c_bands:
init_us_2 : 0.29s CPU 0.29s WALL ( 1008 calls)
cegterg : 10.55s CPU 10.66s WALL ( 490 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 490 calls)
addusdens : 4.84s CPU 5.12s WALL ( 35 calls)
Called by *egterg:
h_psi : 8.96s CPU 9.06s WALL ( 1441 calls)
s_psi : 0.15s CPU 0.14s WALL ( 1455 calls)
g_psi : 0.05s CPU 0.05s WALL ( 937 calls)
cdiaghg : 0.70s CPU 0.70s WALL ( 1427 calls)
cegterg:over : 0.28s CPU 0.28s WALL ( 937 calls)
cegterg:upda : 0.18s CPU 0.18s WALL ( 937 calls)
cegterg:last : 0.09s CPU 0.09s WALL ( 490 calls)
Called by h_psi:
h_psi:pot : 8.81s CPU 8.88s WALL ( 1441 calls)
h_psi:calbec : 0.23s CPU 0.22s WALL ( 1441 calls)
vloc_psi : 8.43s CPU 8.51s WALL ( 1441 calls)
add_vuspsi : 0.14s CPU 0.15s WALL ( 1441 calls)
vhpsi : 0.11s CPU 0.12s WALL ( 1441 calls)
General routines
calbec : 0.42s CPU 0.42s WALL ( 3876 calls)
fft : 0.82s CPU 0.82s WALL ( 894 calls)
ffts : 0.05s CPU 0.05s WALL ( 142 calls)
fftw : 9.96s CPU 9.59s WALL ( 49768 calls)
interpolate : 0.10s CPU 0.10s WALL ( 72 calls)
davcio : 0.00s CPU 0.00s WALL ( 14 calls)
Parallel routines
fft_scatt_xy : 0.95s CPU 1.14s WALL ( 50804 calls)
fft_scatt_yz : 3.53s CPU 2.95s WALL ( 50804 calls)
Hubbard U routines
new_ns : 0.06s CPU 0.06s WALL ( 35 calls)
vhpsi : 0.11s CPU 0.12s WALL ( 1441 calls)
PAW routines
PAW_pot : 4.97s CPU 4.99s WALL ( 36 calls)
PAW_symme : 0.02s CPU 0.02s WALL ( 71 calls)
PWSCF : 30.29s CPU 30.90s WALL
This run was terminated on: 10:25:23 7Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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