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Program PWSCF v.6.5 starts on 6Jun2020 at 8:56:57
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000)
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 194 96 29 4092 1434 237
Max 195 97 31 4095 1437 238
Sum 777 385 121 16375 5743 949
bravais-lattice index = 0
lattice parameter (alat) = 5.2170 a.u.
unit-cell volume = 141.9916 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 32.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 360.0000 Ry
convergence threshold = 1.0E-13
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 5.217000 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) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
../../pseudo/Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
MD5 check sum: f9af58635850a145d9bd408d58feeb93
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1191 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe 16.00 55.84500 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
Fe 0.500
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Fe 2 2.0000 0.0000 0.0000 0.0000
48 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 [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( 0 0 1 )
( 0 -1 0 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 0 -1 )
( 0 1 0 )
( 1 0 0 )
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 0 1 )
( 0 1 0 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( -1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 18 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 0 -1 )
( -1 0 0 )
( 0 1 0 )
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 19 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 0 -1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 20 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 21 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 -1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 -1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 0 1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 25 inversion
cryst. s(25) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(26) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(29) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(33) = ( 0 0 -1 )
( 0 1 0 )
( -1 0 0 )
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(34) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(35) = ( 0 0 1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(36) = ( 0 0 -1 )
( 0 -1 0 )
( 1 0 0 )
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(37) = ( 1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( -1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( -1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(41) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( 0 0 1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( 0 0 1 )
( -1 0 0 )
( 0 1 0 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(44) = ( 0 0 -1 )
( 1 0 0 )
( 0 1 0 )
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(46) = ( 0 1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( 0 1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( 0 -1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 4 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222
k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222
k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963
Dense grid: 16375 G-vectors FFT dimensions: ( 32, 32, 32)
Smooth grid: 5743 G-vectors FFT dimensions: ( 24, 24, 24)
Dynamical RAM for wfc: 0.06 MB
Dynamical RAM for wfc (w. buffer): 0.50 MB
Dynamical RAM for U proj.: 0.03 MB
Dynamical RAM for U proj. (w. buff.): 0.25 MB
Dynamical RAM for str. fact: 0.06 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.10 MB
Dynamical RAM for qrad: 1.52 MB
Dynamical RAM for rho,v,vnew: 0.75 MB
Dynamical RAM for rhoin: 0.25 MB
Dynamical RAM for rho*nmix: 2.00 MB
Dynamical RAM for G-vectors: 0.25 MB
Dynamical RAM for h,s,v(r/c): 0.02 MB
Dynamical RAM for <psi|beta>: 0.01 MB
Dynamical RAM for psi: 0.11 MB
Dynamical RAM for hpsi: 0.11 MB
Dynamical RAM for spsi: 0.11 MB
Dynamical RAM for wfcinit/wfcrot: 0.16 MB
Dynamical RAM for addusdens: 11.81 MB
Dynamical RAM for addusforce: 11.95 MB
Dynamical RAM for addusstress: 12.65 MB
Estimated static dynamical RAM per process > 6.17 MB
Estimated max dynamical RAM per process > 18.82 MB
Estimated total dynamical RAM > 75.30 MB
Check: negative core charge= -0.000130
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 31.99912, renormalised to 32.00000
--- in v_hubbard ---
Hubbard energy 0.1176
-------
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atomic mag. moment = 4.00000
atom 2 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atomic mag. moment = 4.00000
N of occupied +U levels = 12.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 26 atomic wfcs
total cpu time spent up to now is 0.5 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) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.97682 1.75600 6.73282
spin 1
eigenvalues:
0.994 0.994 0.994 0.997 0.997
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.129 0.005 0.866 0.000 0.000
0.354 0.565 0.081 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.517 0.431 0.052 0.000 0.000
occupations:
0.997 -0.000 -0.000 0.000 0.000
-0.000 0.994 -0.000 0.000 0.000
-0.000 -0.000 0.994 0.000 0.000
0.000 0.000 0.000 0.997 -0.000
0.000 0.000 0.000 -0.000 0.994
spin 2
eigenvalues:
0.348 0.348 0.348 0.356 0.356
eigenvectors:
0.000 0.000 0.000 0.007 0.993
0.125 0.002 0.873 0.000 0.000
0.424 0.498 0.078 0.000 0.000
0.000 0.000 0.000 0.993 0.007
0.451 0.500 0.049 0.000 0.000
occupations:
0.356 -0.000 -0.000 0.000 0.000
-0.000 0.348 -0.000 0.000 0.000
-0.000 -0.000 0.348 0.000 0.000
0.000 0.000 0.000 0.356 -0.000
0.000 0.000 0.000 -0.000 0.348
atomic mag. moment = 3.22082
atom 2 Tr[ns(na)] (up, down, total) = 4.97682 1.75600 6.73282
spin 1
eigenvalues:
0.994 0.994 0.994 0.997 0.997
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.131 0.006 0.863 0.000 0.000
0.363 0.548 0.089 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.506 0.446 0.049 0.000 0.000
occupations:
0.997 -0.000 -0.000 0.000 0.000
-0.000 0.994 -0.000 0.000 0.000
-0.000 -0.000 0.994 0.000 0.000
0.000 0.000 0.000 0.997 -0.000
0.000 0.000 0.000 -0.000 0.994
spin 2
eigenvalues:
0.348 0.348 0.348 0.356 0.356
eigenvectors:
0.000 0.000 0.000 0.003 0.997
0.136 0.005 0.859 0.000 0.000
0.324 0.593 0.083 0.000 0.000
0.000 0.000 0.000 0.997 0.003
0.540 0.401 0.059 0.000 0.000
occupations:
0.356 -0.000 -0.000 0.000 0.000
-0.000 0.348 -0.000 0.000 0.000
-0.000 -0.000 0.348 0.000 0.000
0.000 0.000 0.000 0.356 -0.000
0.000 0.000 0.000 -0.000 0.348
atomic mag. moment = 3.22082
N of occupied +U levels = 13.465634
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1709
-------
total cpu time spent up to now is 0.6 secs
total energy = -507.87027016 Ry
estimated scf accuracy < 1.08591185 Ry
total magnetization = 7.26 Bohr mag/cell
absolute magnetization = 7.27 Bohr mag/cell
iteration # 2 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.39E-03, avg # of iterations = 1.2
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.96540 2.10548 7.07088
spin 1
eigenvalues:
0.989 0.989 0.996 0.996 0.996
eigenvectors:
0.008 0.992 0.000 0.000 0.000
0.000 0.000 0.112 0.002 0.885
0.000 0.000 0.402 0.530 0.069
0.992 0.008 0.000 0.000 0.000
0.000 0.000 0.486 0.468 0.046
occupations:
0.989 -0.000 -0.000 0.000 0.000
-0.000 0.996 -0.000 0.000 0.000
-0.000 -0.000 0.996 0.000 0.000
0.000 0.000 0.000 0.989 -0.000
0.000 0.000 0.000 -0.000 0.996
spin 2
eigenvalues:
0.395 0.395 0.439 0.439 0.439
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.137 0.014 0.849
0.000 0.000 0.352 0.537 0.111
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.510 0.449 0.041
occupations:
0.395 -0.000 -0.000 0.000 0.000
-0.000 0.439 -0.000 0.000 0.000
-0.000 -0.000 0.439 0.000 0.000
0.000 0.000 0.000 0.395 -0.000
0.000 0.000 0.000 -0.000 0.439
atomic mag. moment = 2.85992
atom 2 Tr[ns(na)] (up, down, total) = 4.96540 2.10548 7.07088
spin 1
eigenvalues:
0.989 0.989 0.996 0.996 0.996
eigenvectors:
0.087 0.913 0.000 0.000 0.000
0.000 0.000 0.126 0.006 0.868
0.000 0.000 0.385 0.527 0.088
0.913 0.087 0.000 0.000 0.000
0.000 0.000 0.489 0.467 0.044
occupations:
0.989 -0.000 -0.000 0.000 0.000
-0.000 0.996 -0.000 0.000 0.000
-0.000 -0.000 0.996 0.000 0.000
0.000 0.000 0.000 0.989 -0.000
0.000 0.000 0.000 -0.000 0.996
spin 2
eigenvalues:
0.395 0.395 0.439 0.439 0.439
eigenvectors:
0.002 0.998 0.000 0.000 0.000
0.000 0.000 0.119 0.001 0.881
0.000 0.000 0.349 0.595 0.055
0.998 0.002 0.000 0.000 0.000
0.000 0.000 0.532 0.404 0.064
occupations:
0.395 -0.000 -0.000 0.000 0.000
-0.000 0.439 -0.000 0.000 0.000
-0.000 -0.000 0.439 0.000 0.000
0.000 0.000 0.000 0.395 -0.000
0.000 0.000 0.000 -0.000 0.439
atomic mag. moment = 2.85992
N of occupied +U levels = 14.141762
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1802
-------
total cpu time spent up to now is 0.7 secs
total energy = -508.34500098 Ry
estimated scf accuracy < 0.65195024 Ry
total magnetization = 6.00 Bohr mag/cell
absolute magnetization = 6.39 Bohr mag/cell
iteration # 3 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.04E-03, avg # of iterations = 1.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.91775 2.26508 7.18283
spin 1
eigenvalues:
0.982 0.982 0.982 0.986 0.986
eigenvectors:
0.000 0.000 0.000 0.005 0.995
0.129 0.003 0.868 0.000 0.000
0.364 0.561 0.075 0.000 0.000
0.000 0.000 0.000 0.995 0.005
0.507 0.436 0.056 0.000 0.000
occupations:
0.986 -0.000 -0.000 0.000 0.000
-0.000 0.982 -0.000 0.000 0.000
-0.000 -0.000 0.982 0.000 0.000
0.000 0.000 0.000 0.986 -0.000
0.000 0.000 0.000 -0.000 0.982
spin 2
eigenvalues:
0.394 0.394 0.492 0.492 0.492
eigenvectors:
0.006 0.994 0.000 0.000 0.000
0.000 0.000 0.108 0.001 0.891
0.000 0.000 0.384 0.556 0.059
0.994 0.006 0.000 0.000 0.000
0.000 0.000 0.508 0.442 0.050
occupations:
0.394 -0.000 -0.000 0.000 0.000
-0.000 0.492 -0.000 0.000 0.000
-0.000 -0.000 0.492 0.000 0.000
0.000 0.000 0.000 0.394 -0.000
0.000 0.000 0.000 -0.000 0.492
atomic mag. moment = 2.65268
atom 2 Tr[ns(na)] (up, down, total) = 4.91775 2.26508 7.18283
spin 1
eigenvalues:
0.982 0.982 0.982 0.986 0.986
eigenvectors:
0.000 0.000 0.000 0.003 0.997
0.134 0.002 0.864 0.000 0.000
0.397 0.522 0.082 0.000 0.000
0.000 0.000 0.000 0.997 0.003
0.470 0.476 0.054 0.000 0.000
occupations:
0.986 -0.000 -0.000 0.000 0.000
-0.000 0.982 -0.000 0.000 0.000
-0.000 -0.000 0.982 0.000 0.000
0.000 0.000 0.000 0.986 -0.000
0.000 0.000 0.000 -0.000 0.982
spin 2
eigenvalues:
0.394 0.394 0.492 0.492 0.492
eigenvectors:
0.036 0.964 0.000 0.000 0.000
0.000 0.000 0.109 0.003 0.888
0.000 0.000 0.358 0.576 0.066
0.964 0.036 0.000 0.000 0.000
0.000 0.000 0.533 0.421 0.046
occupations:
0.394 -0.000 -0.000 0.000 0.000
-0.000 0.492 -0.000 0.000 0.000
-0.000 -0.000 0.492 0.000 0.000
0.000 0.000 0.000 0.394 -0.000
0.000 0.000 0.000 -0.000 0.492
atomic mag. moment = 2.65268
N of occupied +U levels = 14.365667
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1894
-------
total cpu time spent up to now is 0.8 secs
total energy = -508.45918972 Ry
estimated scf accuracy < 0.14053966 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.88 Bohr mag/cell
iteration # 4 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.39E-04, avg # of iterations = 1.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90365 2.29449 7.19814
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.001 0.999
0.105 0.000 0.895 0.000 0.000
0.391 0.559 0.050 0.000 0.000
0.000 0.000 0.000 0.999 0.001
0.504 0.441 0.055 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.393 0.393 0.503 0.503 0.503
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.131 0.001 0.868
0.000 0.000 0.364 0.592 0.044
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.505 0.407 0.088
occupations:
0.393 -0.000 -0.000 0.000 0.000
-0.000 0.503 -0.000 0.000 0.000
-0.000 -0.000 0.503 0.000 0.000
0.000 0.000 0.000 0.393 -0.000
0.000 0.000 0.000 -0.000 0.503
atomic mag. moment = 2.60917
atom 2 Tr[ns(na)] (up, down, total) = 4.90365 2.29449 7.19814
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.002 0.998
0.113 0.001 0.886 0.000 0.000
0.345 0.599 0.056 0.000 0.000
0.000 0.000 0.000 0.998 0.002
0.542 0.400 0.058 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.393 0.393 0.503 0.503 0.503
eigenvectors:
0.006 0.994 0.000 0.000 0.000
0.000 0.000 0.111 0.002 0.887
0.000 0.000 0.350 0.591 0.059
0.994 0.006 0.000 0.000 0.000
0.000 0.000 0.539 0.407 0.054
occupations:
0.393 -0.000 -0.000 0.000 0.000
-0.000 0.503 -0.000 0.000 0.000
-0.000 -0.000 0.503 0.000 0.000
0.000 0.000 0.000 0.393 -0.000
0.000 0.000 0.000 -0.000 0.503
atomic mag. moment = 2.60917
N of occupied +U levels = 14.396279
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1908
-------
total cpu time spent up to now is 0.8 secs
total energy = -508.46912750 Ry
estimated scf accuracy < 0.00448408 Ry
total magnetization = 5.39 Bohr mag/cell
absolute magnetization = 5.73 Bohr mag/cell
iteration # 5 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.40E-05, avg # of iterations = 3.6
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.91102 2.29869 7.20971
spin 1
eigenvalues:
0.980 0.980 0.980 0.986 0.986
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.134 0.004 0.862 0.000 0.000
0.352 0.567 0.081 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.514 0.429 0.057 0.000 0.000
occupations:
0.986 -0.000 -0.000 0.000 0.000
-0.000 0.980 -0.000 0.000 0.000
-0.000 -0.000 0.980 0.000 0.000
0.000 0.000 0.000 0.986 -0.000
0.000 0.000 0.000 -0.000 0.980
spin 2
eigenvalues:
0.393 0.393 0.504 0.504 0.504
eigenvectors:
0.011 0.989 0.000 0.000 0.000
0.000 0.000 0.116 0.001 0.883
0.000 0.000 0.372 0.569 0.059
0.989 0.011 0.000 0.000 0.000
0.000 0.000 0.511 0.431 0.058
occupations:
0.393 -0.000 -0.000 0.000 0.000
-0.000 0.504 -0.000 0.000 0.000
-0.000 -0.000 0.504 0.000 0.000
0.000 0.000 0.000 0.393 -0.000
0.000 0.000 0.000 -0.000 0.504
atomic mag. moment = 2.61233
atom 2 Tr[ns(na)] (up, down, total) = 4.91102 2.29869 7.20971
spin 1
eigenvalues:
0.980 0.980 0.980 0.986 0.986
eigenvectors:
0.000 0.000 0.000 0.022 0.978
0.129 0.015 0.856 0.000 0.000
0.343 0.551 0.106 0.000 0.000
0.000 0.000 0.000 0.978 0.022
0.529 0.434 0.038 0.000 0.000
occupations:
0.986 -0.000 -0.000 0.000 0.000
-0.000 0.980 -0.000 0.000 0.000
-0.000 -0.000 0.980 0.000 0.000
0.000 0.000 0.000 0.986 -0.000
0.000 0.000 0.000 -0.000 0.980
spin 2
eigenvalues:
0.393 0.393 0.504 0.504 0.504
eigenvectors:
0.027 0.973 0.000 0.000 0.000
0.000 0.000 0.108 0.009 0.883
0.000 0.000 0.375 0.542 0.083
0.973 0.027 0.000 0.000 0.000
0.000 0.000 0.517 0.449 0.034
occupations:
0.393 -0.000 -0.000 0.000 0.000
-0.000 0.504 -0.000 0.000 0.000
-0.000 -0.000 0.504 0.000 0.000
0.000 0.000 0.000 0.393 -0.000
0.000 0.000 0.000 -0.000 0.504
atomic mag. moment = 2.61233
N of occupied +U levels = 14.419415
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1921
-------
total cpu time spent up to now is 0.9 secs
total energy = -508.47239045 Ry
estimated scf accuracy < 0.00209200 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.74 Bohr mag/cell
iteration # 6 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.54E-06, avg # of iterations = 1.4
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90884 2.29935 7.20819
spin 1
eigenvalues:
0.979 0.979 0.979 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.009 0.991
0.113 0.012 0.875 0.000 0.000
0.358 0.550 0.092 0.000 0.000
0.000 0.000 0.000 0.991 0.009
0.529 0.438 0.033 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.979 -0.000 0.000 0.000
-0.000 -0.000 0.979 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.979
spin 2
eigenvalues:
0.391 0.391 0.506 0.506 0.506
eigenvectors:
0.006 0.994 0.000 0.000 0.000
0.000 0.000 0.113 0.001 0.887
0.000 0.000 0.355 0.590 0.055
0.994 0.006 0.000 0.000 0.000
0.000 0.000 0.533 0.410 0.058
occupations:
0.391 -0.000 -0.000 0.000 0.000
-0.000 0.506 -0.000 0.000 0.000
-0.000 -0.000 0.506 0.000 0.000
0.000 0.000 0.000 0.391 -0.000
0.000 0.000 0.000 -0.000 0.506
atomic mag. moment = 2.60950
atom 2 Tr[ns(na)] (up, down, total) = 4.90884 2.29935 7.20819
spin 1
eigenvalues:
0.979 0.979 0.979 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.133 0.021 0.846 0.000 0.000
0.358 0.520 0.123 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.509 0.460 0.031 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.979 -0.000 0.000 0.000
-0.000 -0.000 0.979 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.979
spin 2
eigenvalues:
0.391 0.391 0.506 0.506 0.506
eigenvectors:
0.001 0.999 0.000 0.000 0.000
0.000 0.000 0.117 0.000 0.882
0.000 0.000 0.378 0.579 0.043
0.999 0.001 0.000 0.000 0.000
0.000 0.000 0.505 0.420 0.075
occupations:
0.391 -0.000 -0.000 0.000 0.000
-0.000 0.506 -0.000 0.000 0.000
-0.000 -0.000 0.506 0.000 0.000
0.000 0.000 0.000 0.391 -0.000
0.000 0.000 0.000 -0.000 0.506
atomic mag. moment = 2.60950
N of occupied +U levels = 14.416377
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 1.0 secs
total energy = -508.47287874 Ry
estimated scf accuracy < 0.00077764 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.73 Bohr mag/cell
iteration # 7 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.43E-06, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90531 2.30113 7.20644
spin 1
eigenvalues:
0.979 0.979 0.979 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.001 0.999
0.118 0.019 0.862 0.000 0.000
0.360 0.531 0.110 0.000 0.000
0.000 0.000 0.000 0.999 0.001
0.522 0.450 0.028 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.979 -0.000 0.000 0.000
-0.000 -0.000 0.979 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.979
spin 2
eigenvalues:
0.388 0.388 0.508 0.508 0.508
eigenvectors:
0.005 0.995 0.000 0.000 0.000
0.000 0.000 0.119 0.000 0.881
0.000 0.000 0.401 0.540 0.059
0.995 0.005 0.000 0.000 0.000
0.000 0.000 0.481 0.460 0.059
occupations:
0.388 -0.000 -0.000 0.000 0.000
-0.000 0.508 -0.000 0.000 0.000
-0.000 -0.000 0.508 0.000 0.000
0.000 0.000 0.000 0.388 -0.000
0.000 0.000 0.000 -0.000 0.508
atomic mag. moment = 2.60418
atom 2 Tr[ns(na)] (up, down, total) = 4.90531 2.30113 7.20644
spin 1
eigenvalues:
0.979 0.979 0.979 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.016 0.984
0.116 0.003 0.881 0.000 0.000
0.392 0.533 0.074 0.000 0.000
0.000 0.000 0.000 0.984 0.016
0.492 0.463 0.045 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.979 -0.000 0.000 0.000
-0.000 -0.000 0.979 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.979
spin 2
eigenvalues:
0.388 0.388 0.508 0.508 0.508
eigenvectors:
0.001 0.999 0.000 0.000 0.000
0.000 0.000 0.117 0.009 0.874
0.000 0.000 0.374 0.538 0.088
0.999 0.001 0.000 0.000 0.000
0.000 0.000 0.510 0.453 0.037
occupations:
0.388 -0.000 -0.000 0.000 0.000
-0.000 0.508 -0.000 0.000 0.000
-0.000 -0.000 0.508 0.000 0.000
0.000 0.000 0.000 0.388 -0.000
0.000 0.000 0.000 -0.000 0.508
atomic mag. moment = 2.60418
N of occupied +U levels = 14.412876
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 1.1 secs
total energy = -508.47311010 Ry
estimated scf accuracy < 0.00001383 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 8 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.32E-08, avg # of iterations = 5.4
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90442 2.30218 7.20660
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.017 0.983
0.113 0.000 0.887 0.000 0.000
0.369 0.576 0.055 0.000 0.000
0.000 0.000 0.000 0.983 0.017
0.518 0.423 0.059 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.134 0.866 0.000 0.000 0.000
0.000 0.000 0.119 0.016 0.865
0.000 0.000 0.389 0.504 0.107
0.866 0.134 0.000 0.000 0.000
0.000 0.000 0.492 0.481 0.028
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60224
atom 2 Tr[ns(na)] (up, down, total) = 4.90442 2.30218 7.20660
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.127 0.015 0.859 0.000 0.000
0.333 0.565 0.102 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.540 0.421 0.039 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.234 0.766 0.000 0.000 0.000
0.000 0.000 0.115 0.001 0.884
0.000 0.000 0.389 0.571 0.040
0.766 0.234 0.000 0.000 0.000
0.000 0.000 0.495 0.428 0.076
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60224
N of occupied +U levels = 14.413201
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 1.3 secs
total energy = -508.47318556 Ry
estimated scf accuracy < 0.00000115 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 9 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.60E-09, avg # of iterations = 3.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90419 2.30242 7.20662
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.247 0.753
0.125 0.017 0.858 0.000 0.000
0.367 0.522 0.111 0.000 0.000
0.000 0.000 0.000 0.753 0.247
0.507 0.461 0.032 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.016 0.984 0.000 0.000 0.000
0.000 0.000 0.127 0.000 0.872
0.000 0.000 0.402 0.531 0.067
0.984 0.016 0.000 0.000 0.000
0.000 0.000 0.470 0.469 0.061
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60177
atom 2 Tr[ns(na)] (up, down, total) = 4.90419 2.30242 7.20662
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.006 0.994
0.115 0.020 0.864 0.000 0.000
0.357 0.534 0.109 0.000 0.000
0.000 0.000 0.000 0.994 0.006
0.528 0.445 0.026 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.003 0.997 0.000 0.000 0.000
0.000 0.000 0.115 0.000 0.885
0.000 0.000 0.385 0.566 0.049
0.997 0.003 0.000 0.000 0.000
0.000 0.000 0.500 0.434 0.066
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60177
N of occupied +U levels = 14.413232
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1937
-------
total cpu time spent up to now is 1.4 secs
total energy = -508.47321172 Ry
estimated scf accuracy < 0.00000013 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 10 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.08E-10, avg # of iterations = 3.9
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90427 2.30232 7.20658
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.001 0.999
0.109 0.001 0.890 0.000 0.000
0.392 0.571 0.037 0.000 0.000
0.000 0.000 0.000 0.999 0.001
0.499 0.428 0.073 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.111 0.004 0.885
0.000 0.000 0.376 0.596 0.028
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.513 0.400 0.087
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60195
atom 2 Tr[ns(na)] (up, down, total) = 4.90427 2.30232 7.20658
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.002 0.998
0.118 0.018 0.864 0.000 0.000
0.332 0.565 0.103 0.000 0.000
0.000 0.000 0.000 0.998 0.002
0.550 0.417 0.033 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.027 0.973 0.000 0.000 0.000
0.000 0.000 0.124 0.001 0.875
0.000 0.000 0.384 0.573 0.043
0.973 0.027 0.000 0.000 0.000
0.000 0.000 0.492 0.426 0.083
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60195
N of occupied +U levels = 14.413167
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 1.5 secs
total energy = -508.47322346 Ry
estimated scf accuracy < 0.00000021 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 11 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.08E-10, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90421 2.30236 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.001 0.999
0.115 0.003 0.882 0.000 0.000
0.392 0.536 0.072 0.000 0.000
0.000 0.000 0.000 0.999 0.001
0.493 0.461 0.046 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.078 0.922 0.000 0.000 0.000
0.000 0.000 0.129 0.000 0.871
0.000 0.000 0.394 0.548 0.058
0.922 0.078 0.000 0.000 0.000
0.000 0.000 0.477 0.452 0.071
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60185
atom 2 Tr[ns(na)] (up, down, total) = 4.90421 2.30236 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.003 0.997
0.120 0.033 0.847 0.000 0.000
0.312 0.560 0.128 0.000 0.000
0.000 0.000 0.000 0.997 0.003
0.568 0.407 0.025 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.047 0.953 0.000 0.000 0.000
0.000 0.000 0.105 0.002 0.893
0.000 0.000 0.403 0.565 0.032
0.953 0.047 0.000 0.000 0.000
0.000 0.000 0.492 0.433 0.075
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60185
N of occupied +U levels = 14.413146
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 1.6 secs
total energy = -508.47322943 Ry
estimated scf accuracy < 5.6E-09 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 12 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.75E-11, avg # of iterations = 4.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30238 7.20659
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.003 0.997
0.121 0.003 0.876 0.000 0.000
0.386 0.540 0.074 0.000 0.000
0.000 0.000 0.000 0.997 0.003
0.492 0.457 0.050 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.010 0.990 0.000 0.000 0.000
0.000 0.000 0.128 0.013 0.858
0.000 0.000 0.361 0.534 0.105
0.990 0.010 0.000 0.000 0.000
0.000 0.000 0.511 0.452 0.037
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60182
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30238 7.20659
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.004 0.996
0.116 0.002 0.882 0.000 0.000
0.392 0.571 0.037 0.000 0.000
0.000 0.000 0.000 0.996 0.004
0.492 0.427 0.081 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.005 0.995 0.000 0.000 0.000
0.000 0.000 0.114 0.001 0.886
0.000 0.000 0.382 0.559 0.059
0.995 0.005 0.000 0.000 0.000
0.000 0.000 0.504 0.440 0.056
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60182
N of occupied +U levels = 14.413170
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 1.7 secs
total energy = -508.47323244 Ry
estimated scf accuracy < 1.2E-09 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 13 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.68E-12, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.113 0.004 0.883 0.000 0.000
0.342 0.591 0.067 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.545 0.405 0.050 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.015 0.985 0.000 0.000 0.000
0.000 0.000 0.122 0.001 0.876
0.000 0.000 0.365 0.569 0.066
0.985 0.015 0.000 0.000 0.000
0.000 0.000 0.513 0.429 0.058
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.002 0.998
0.137 0.029 0.834 0.000 0.000
0.359 0.501 0.140 0.000 0.000
0.000 0.000 0.000 0.998 0.002
0.504 0.470 0.026 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.009 0.991 0.000 0.000 0.000
0.000 0.000 0.134 0.036 0.830
0.000 0.000 0.357 0.493 0.149
0.991 0.009 0.000 0.000 0.000
0.000 0.000 0.508 0.471 0.021
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413149
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 1.8 secs
total energy = -508.47323389 Ry
estimated scf accuracy < 1.7E-10 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 14 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.32E-13, avg # of iterations = 4.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.247 0.753
0.137 0.020 0.843 0.000 0.000
0.333 0.548 0.120 0.000 0.000
0.000 0.000 0.000 0.753 0.247
0.530 0.432 0.037 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.038 0.962 0.000 0.000 0.000
0.000 0.000 0.121 0.001 0.879
0.000 0.000 0.374 0.564 0.062
0.962 0.038 0.000 0.000 0.000
0.000 0.000 0.505 0.436 0.059
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.002 0.998
0.141 0.095 0.765 0.000 0.000
0.293 0.481 0.227 0.000 0.000
0.000 0.000 0.000 0.998 0.002
0.567 0.424 0.009 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.011 0.989 0.000 0.000 0.000
0.000 0.000 0.128 0.004 0.868
0.000 0.000 0.384 0.533 0.083
0.989 0.011 0.000 0.000 0.000
0.000 0.000 0.488 0.463 0.049
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413145
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 1.9 secs
total energy = -508.47323465 Ry
estimated scf accuracy < 5.7E-10 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 15 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.32E-13, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.002 0.998
0.108 0.000 0.892 0.000 0.000
0.368 0.581 0.051 0.000 0.000
0.000 0.000 0.000 0.998 0.002
0.524 0.418 0.057 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.112 0.008 0.880
0.000 0.000 0.381 0.536 0.083
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.507 0.456 0.037
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.005 0.995
0.108 0.006 0.886 0.000 0.000
0.352 0.576 0.072 0.000 0.000
0.000 0.000 0.000 0.995 0.005
0.540 0.418 0.042 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.001 0.999 0.000 0.000 0.000
0.000 0.000 0.122 0.007 0.871
0.000 0.000 0.347 0.572 0.082
0.999 0.001 0.000 0.000 0.000
0.000 0.000 0.531 0.422 0.047
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413144
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 2.0 secs
total energy = -508.47323501 Ry
estimated scf accuracy < 1.7E-10 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 16 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.32E-13, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.004 0.996
0.132 0.008 0.860 0.000 0.000
0.393 0.509 0.098 0.000 0.000
0.000 0.000 0.000 0.996 0.004
0.475 0.483 0.041 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.008 0.992 0.000 0.000 0.000
0.000 0.000 0.129 0.011 0.860
0.000 0.000 0.386 0.510 0.104
0.992 0.008 0.000 0.000 0.000
0.000 0.000 0.484 0.479 0.037
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.110 0.010 0.880 0.000 0.000
0.326 0.593 0.081 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.565 0.397 0.039 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.014 0.986 0.000 0.000 0.000
0.000 0.000 0.112 0.000 0.887
0.000 0.000 0.384 0.560 0.056
0.986 0.014 0.000 0.000 0.000
0.000 0.000 0.504 0.439 0.057
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413142
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 2.1 secs
total energy = -508.47323521 Ry
estimated scf accuracy < 1.8E-10 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 17 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.32E-13, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.247 0.753
0.120 0.020 0.860 0.000 0.000
0.346 0.544 0.110 0.000 0.000
0.000 0.000 0.000 0.753 0.247
0.534 0.436 0.030 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.015 0.985 0.000 0.000 0.000
0.000 0.000 0.118 0.000 0.882
0.000 0.000 0.394 0.549 0.057
0.985 0.015 0.000 0.000 0.000
0.000 0.000 0.488 0.451 0.061
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60184
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.020 0.980
0.114 0.010 0.876 0.000 0.000
0.384 0.526 0.090 0.000 0.000
0.000 0.000 0.000 0.980 0.020
0.503 0.464 0.033 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.003 0.997 0.000 0.000 0.000
0.000 0.000 0.134 0.008 0.858
0.000 0.000 0.385 0.515 0.100
0.997 0.003 0.000 0.000 0.000
0.000 0.000 0.481 0.476 0.043
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60184
N of occupied +U levels = 14.413141
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 2.2 secs
total energy = -508.47323526 Ry
estimated scf accuracy < 2.5E-09 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 18 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.32E-13, avg # of iterations = 3.2
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.001 0.999
0.135 0.032 0.834 0.000 0.000
0.350 0.508 0.142 0.000 0.000
0.000 0.000 0.000 0.999 0.001
0.515 0.461 0.024 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.013 0.987 0.000 0.000 0.000
0.000 0.000 0.139 0.006 0.855
0.000 0.000 0.406 0.494 0.100
0.987 0.013 0.000 0.000 0.000
0.000 0.000 0.455 0.500 0.045
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.104 0.002 0.894 0.000 0.000
0.372 0.568 0.060 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.524 0.430 0.046 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.010 0.990 0.000 0.000 0.000
0.000 0.000 0.118 0.003 0.879
0.000 0.000 0.371 0.557 0.072
0.990 0.010 0.000 0.000 0.000
0.000 0.000 0.510 0.440 0.050
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413132
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 2.3 secs
total energy = -508.47323531 Ry
estimated scf accuracy < 1.7E-10 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 19 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.32E-13, avg # of iterations = 2.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.018 0.982
0.124 0.002 0.874 0.000 0.000
0.449 0.470 0.081 0.000 0.000
0.000 0.000 0.000 0.982 0.018
0.427 0.528 0.045 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.705 0.295 0.000 0.000 0.000
0.000 0.000 0.131 0.000 0.869
0.000 0.000 0.345 0.598 0.057
0.295 0.705 0.000 0.000 0.000
0.000 0.000 0.524 0.401 0.075
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.002 0.998
0.107 0.005 0.888 0.000 0.000
0.339 0.594 0.067 0.000 0.000
0.000 0.000 0.000 0.998 0.002
0.554 0.401 0.045 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.008 0.992 0.000 0.000 0.000
0.000 0.000 0.122 0.000 0.878
0.000 0.000 0.357 0.594 0.049
0.992 0.008 0.000 0.000 0.000
0.000 0.000 0.521 0.406 0.073
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413134
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 2.4 secs
total energy = -508.47323534 Ry
estimated scf accuracy < 2.4E-11 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 20 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.124 0.001 0.875 0.000 0.000
0.361 0.576 0.063 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.514 0.423 0.062 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.111 0.889 0.000 0.000 0.000
0.000 0.000 0.124 0.007 0.868
0.000 0.000 0.362 0.551 0.087
0.889 0.111 0.000 0.000 0.000
0.000 0.000 0.514 0.442 0.044
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.006 0.994
0.113 0.006 0.881 0.000 0.000
0.382 0.539 0.079 0.000 0.000
0.000 0.000 0.000 0.994 0.006
0.506 0.455 0.039 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.122 0.014 0.864
0.000 0.000 0.326 0.577 0.097
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.552 0.409 0.039
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413133
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 2.5 secs
total energy = -508.47323535 Ry
estimated scf accuracy < 1.1E-11 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 21 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.6
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.116 0.000 0.884 0.000 0.000
0.398 0.547 0.055 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.486 0.453 0.061 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.006 0.994 0.000 0.000 0.000
0.000 0.000 0.123 0.002 0.875
0.000 0.000 0.371 0.559 0.070
0.994 0.006 0.000 0.000 0.000
0.000 0.000 0.505 0.439 0.055
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.005 0.995
0.121 0.017 0.861 0.000 0.000
0.371 0.520 0.109 0.000 0.000
0.000 0.000 0.000 0.995 0.005
0.508 0.463 0.029 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.003 0.997 0.000 0.000 0.000
0.000 0.000 0.110 0.000 0.889
0.000 0.000 0.411 0.543 0.046
0.997 0.003 0.000 0.000 0.000
0.000 0.000 0.479 0.456 0.064
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413133
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
total cpu time spent up to now is 2.6 secs
total energy = -508.47323535 Ry
estimated scf accuracy < 1.4E-12 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
iteration # 22 ecut= 45.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.058 0.942
0.120 0.000 0.880 0.000 0.000
0.419 0.517 0.063 0.000 0.000
0.000 0.000 0.000 0.942 0.058
0.461 0.482 0.056 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.002 0.998 0.000 0.000 0.000
0.000 0.000 0.106 0.001 0.893
0.000 0.000 0.373 0.594 0.034
0.998 0.002 0.000 0.000 0.000
0.000 0.000 0.521 0.405 0.074
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.001 0.999
0.126 0.020 0.854 0.000 0.000
0.357 0.526 0.116 0.000 0.000
0.000 0.000 0.000 0.999 0.001
0.516 0.454 0.030 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.017 0.983 0.000 0.000 0.000
0.000 0.000 0.120 0.000 0.880
0.000 0.000 0.359 0.597 0.044
0.983 0.017 0.000 0.000 0.000
0.000 0.000 0.521 0.403 0.076
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.60183
N of occupied +U levels = 14.413132
--- exit write_ns ---
--- in v_hubbard ---
Hubbard energy 0.1938
-------
Magnetic moment per site:
atom: 1 charge: 14.3450 magn: 2.7576 constr: 0.0000
atom: 2 charge: 14.3450 magn: 2.7576 constr: 0.0000
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 739 PWs) bands (ev):
-68.2094 -68.0216 -34.3168 -34.3168 -34.3168 -33.9351 -33.9351 -33.9351
11.1015 13.4876 13.4876 16.5232 16.5232 16.5232 18.1576 18.1576
19.4297 19.4297 19.4297 30.8583
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 723 PWs) bands (ev):
-68.1628 -68.0668 -34.2901 -34.2176 -34.2176 -34.0943 -34.0246 -34.0246
13.2181 14.5160 14.6343 16.6437 16.6437 16.9807 17.2269 17.9126
17.9126 18.6801 18.7326 23.3594
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 728 PWs) bands (ev):
-68.1517 -68.0986 -34.4331 -34.3403 -34.1631 -34.0694 -34.0291 -33.9304
13.6119 14.1125 15.5122 16.0506 16.2102 17.6596 17.7096 18.1236
18.3139 18.8365 19.6728 23.8136
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9980 0.0000
k = 0.3333 0.3333 0.3333 ( 717 PWs) bands (ev):
-68.1253 -68.0972 -34.3611 -34.3217 -34.3217 -34.0589 -34.0589 -34.0008
14.8782 15.3032 15.3032 15.5053 15.7593 15.7593 18.3090 18.3090
18.4622 18.4622 22.1533 27.5142
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 739 PWs) bands (ev):
-64.7961 -64.5871 -30.9771 -30.9771 -30.9771 -30.5481 -30.5481 -30.5481
11.3186 17.0139 17.0139 20.0347 20.0347 20.0347 22.3874 22.3874
23.1564 23.1564 23.1564 31.2383
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.1873 0.1873 0.1873 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 723 PWs) bands (ev):
-64.7361 -64.6322 -30.9352 -30.8592 -30.8592 -30.7307 -30.6445 -30.6445
13.6657 17.2848 18.2332 20.0614 20.0614 20.7769 20.9320 21.3144
21.3144 22.3375 22.8658 25.1270
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.1220 0.1220 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 728 PWs) bands (ev):
-64.7044 -64.6521 -31.1043 -31.0100 -30.8003 -30.6962 -30.6483 -30.5452
15.2466 17.0935 18.8693 19.1248 19.3816 19.6049 21.4480 22.0947
22.4887 22.5843 23.4218 25.3585
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 0.9998 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 717 PWs) bands (ev):
-64.6852 -64.6591 -31.0233 -30.9619 -30.9619 -30.6774 -30.6774 -30.6214
16.9814 17.9395 18.4541 18.4541 18.5992 18.5992 22.4632 22.4632
22.5431 22.5431 24.7289 28.9752
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 0.0000
the Fermi energy is 19.9493 ev
! total energy = -508.47323536 Ry
estimated scf accuracy < 6.5E-15 Ry
smearing contrib. (-TS) = -0.00086975 Ry
internal energy E=F+TS = -508.47236561 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -207.67768240 Ry
hartree contribution = 126.13500618 Ry
xc contribution = -69.96655823 Ry
ewald contribution = -357.15689595 Ry
Hubbard energy = 0.19376478 Ry
total magnetization = 5.41 Bohr mag/cell
absolute magnetization = 5.70 Bohr mag/cell
convergence has been achieved in 23 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The non-local contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
The ionic contribution to forces
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The local contribution to forces
atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The core correction contribution to forces
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 15.41
0.00010477 0.00000000 0.00000000 15.41 0.00 0.00
0.00000000 0.00010477 0.00000000 0.00 15.41 0.00
0.00000000 0.00000000 0.00010477 0.00 0.00 15.41
kinetic stress (kbar) 87103.69 0.00 0.00
0.00 87103.69 0.00
0.00 0.00 87103.69
local stress (kbar) 81539.64 0.00 -0.00
0.00 81539.64 0.00
-0.00 0.00 81539.64
nonloc. stress (kbar) -67211.31 0.00 0.00
0.00 -67211.31 0.00
0.00 0.00 -67211.31
hartree stress (kbar) 43559.16 0.00 -0.00
0.00 43559.16 0.00
-0.00 0.00 43559.16
exc-cor stress (kbar) -2914.90 -0.00 0.00
-0.00 -2914.90 0.00
0.00 0.00 -2914.90
corecor stress (kbar) -18056.03 -0.00 -0.00
-0.00 -18056.03 -0.00
-0.00 -0.00 -18056.03
ewald stress (kbar)-123339.72 -0.00 0.00
-0.00-123339.72 0.00
0.00 0.00-123339.72
hubbard stress (kbar) -665.12 0.00 0.00
0.00 -665.12 0.00
0.00 0.00 -665.12
DFT-D stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
Writing output data file ./iron.save/
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
electrons : 2.01s CPU 2.12s WALL ( 1 calls)
forces : 0.03s CPU 0.03s WALL ( 1 calls)
stress : 0.09s CPU 0.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 8 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 1.23s CPU 1.29s WALL ( 22 calls)
sum_band : 0.47s CPU 0.48s WALL ( 22 calls)
v_of_rho : 0.13s CPU 0.15s WALL ( 23 calls)
v_h : 0.00s CPU 0.00s WALL ( 23 calls)
v_xc : 0.14s CPU 0.15s WALL ( 25 calls)
newd : 0.16s CPU 0.18s WALL ( 23 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 22 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 400 calls)
cegterg : 1.15s CPU 1.21s WALL ( 176 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 22 calls)
sum_band:loo : 0.12s CPU 0.12s WALL ( 22 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 176 calls)
sum_band:ini : 0.01s CPU 0.01s WALL ( 176 calls)
sum_band:cal : 0.01s CPU 0.01s WALL ( 176 calls)
sum_band:bec : 0.00s CPU 0.00s WALL ( 176 calls)
addusdens : 0.29s CPU 0.30s WALL ( 22 calls)
addusd:skk : 0.00s CPU 0.00s WALL ( 22 calls)
addusd:dgemm : 0.09s CPU 0.10s WALL ( 44 calls)
addusd:qvan2 : 0.19s CPU 0.19s WALL ( 44 calls)
Called by *egterg:
cdiaghg : 0.47s CPU 0.49s WALL ( 629 calls)
cegterg:over : 0.07s CPU 0.08s WALL ( 453 calls)
cegterg:upda : 0.02s CPU 0.02s WALL ( 453 calls)
cegterg:last : 0.03s CPU 0.03s WALL ( 364 calls)
cdiaghg:chol : 0.04s CPU 0.04s WALL ( 629 calls)
cdiaghg:inve : 0.01s CPU 0.01s WALL ( 629 calls)
cdiaghg:para : 0.06s CPU 0.07s WALL ( 1258 calls)
h_psi : 0.54s CPU 0.57s WALL ( 637 calls)
s_psi : 0.01s CPU 0.01s WALL ( 661 calls)
g_psi : 0.00s CPU 0.00s WALL ( 453 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.03s WALL ( 637 calls)
vloc_psi : 0.48s CPU 0.50s WALL ( 637 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 637 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 637 calls)
General routines
calbec : 0.06s CPU 0.06s WALL ( 2354 calls)
fft : 0.06s CPU 0.07s WALL ( 613 calls)
ffts : 0.00s CPU 0.01s WALL ( 90 calls)
fftw : 0.51s CPU 0.54s WALL ( 22076 calls)
interpolate : 0.01s CPU 0.01s WALL ( 46 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatt_xy : 0.09s CPU 0.10s WALL ( 22779 calls)
fft_scatt_yz : 0.26s CPU 0.28s WALL ( 22779 calls)
Hubbard U routines
new_ns : 0.02s CPU 0.02s WALL ( 22 calls)
new_ns : 0.02s CPU 0.02s WALL ( 22 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 637 calls)
force_hub : 0.01s CPU 0.01s WALL ( 1 calls)
stres_hub : 0.04s CPU 0.04s WALL ( 1 calls)
PWSCF : 2.64s CPU 2.78s WALL
This run was terminated on: 8:56:59 6Jun2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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