[QE-users] Problems with Fe ONCV pseudopotential
mkondrin
mkondrin at hppi.troitsk.ru
Mon Sep 28 10:34:49 CEST 2020
Dear QE developers and users,
I have encountered problems with Fe ONCV pseudopotential (sg15 flavour)
while calculating Fe substitutional impurity in cubic ZnSe. The
d-orbital of iron (occupied by 6 electrons) is split by crystal field of
T_d symmetry into E and T_2 levels. According to Hund's rule one would
expect that in the majority spin channel all 5 levels are occupied and 1
level is occupied in minority spin channel (total spin quantum number is
4). The calculations produce right spin quantum number but wrong partial
occupations: it suggests that 4 electrons occupy majority spin levels
and all minority spin levels are empty, so there are only 4 electrons
donated by impurity atom. Beside that I am confused by ******* (I am
accustomed that usually it means something nasty in QE) in the values of
energy bands in spin up and spin down channels. Aren't this whose the
two electron levels where two impurity electrons are get lost?
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
*********-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812
Increasing ecut value to 85 didn't help to get rid of these asterisks. I
have also tried abinit flavour of Fe ONCV potential and this solve the
problem with wrong number of electrons and the spin state is the one
that would be expected from the Hund's rule (although calculations are
significantly slower than compared to sg15 pseudopentials).
Sincerely yours,
M. V. Kondrin
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&control
calculation='scf',
prefix='fe0',
tstress=.true.,
tprnfor=.true.,
disk_io='low',
pseudo_dir = '../../QE/ONCVPSP-master/sg15/',
outdir='./tmp',
verbosity='high'
/
&SYSTEM
ibrav = 0
A = 21.65426
nat = 128
ntyp = 3
ecutwfc=70,
ecutfock=70,
ecutrho=300,
nspin=2,
starting_magnetization(3)=0.5,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02,
tot_charge=0,
input_dft='hse',
nqx1=1,nqx2=1,nqx3=1
/
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-5
/
CELL_PARAMETERS {alat}
0.500000000000000 0.500000000000000 0.000000000000000
0.500000000000000 0.000000000000000 0.500000000000000
0.000000000000000 0.500000000000000 0.500000000000000
ATOMIC_SPECIES
Zn 65.38000 Zn_ONCV_PBE_sr.upf
Se 78.96000 Se_ONCV_PBE_sr.upf
Fe 55.84500 Fe_ONCV_PBE_sr.upf
K_POINTS {Gamma}
ATOMIC_POSITIONS (crystal)
Se 0.059651313 0.059651313 0.059651313
Se 0.812562129 0.062646845 0.312228898
Se 0.812562129 0.312228898 0.062646845
Se 0.562453942 0.312638174 0.562453942
Se 0.562422406 0.562422406 0.062728162
Se 0.562456251 0.312618377 0.312618377
Se 0.562422406 0.062728162 0.812427025
Se 0.312228898 0.812562129 0.812562129
Se 0.059651313 0.059651313 0.821046062
Se 0.311943681 0.062479063 0.563098192
Se 0.062479063 0.311943681 0.563098192
Se 0.812562129 0.312228898 0.812562129
Se 0.062479063 0.563098192 0.311943681
Se 0.812427025 0.562422406 0.562422406
Se 0.059651313 0.821046062 0.059651313
Se 0.812562129 0.812562129 0.312228898
Se 0.311943681 0.563098192 0.062479063
Se 0.563098192 0.311943681 0.062479063
Se 0.821046062 0.059651313 0.059651313
Se 0.562422406 0.812427025 0.562422406
Se 0.312516593 0.312516593 0.312516593
Se 0.062646845 0.812562129 0.812562129
Se 0.312618377 0.562456251 0.812306994
Se 0.562453942 0.562453942 0.312638174
Se 0.312618377 0.812306994 0.562456251
Se 0.062479063 0.062479063 0.563098192
Se 0.812562129 0.062646845 0.812562129
Se 0.062450221 0.312516593 0.312516593
Se 0.812306994 0.312618377 0.562456251
Se 0.062479063 0.563098192 0.062479063
Se 0.562363299 0.812545567 0.812545567
Se 0.812306994 0.562456251 0.312618377
Se 0.312516593 0.312516593 0.062450221
Se 0.812562129 0.812562129 0.062646845
Se 0.563098192 0.062479063 0.062479063
Se 0.312228898 0.062646845 0.812562129
Se 0.562422406 0.812427025 0.062728162
Se 0.562422406 0.562422406 0.812427025
Se 0.562456251 0.312618377 0.812306994
Se 0.062728162 0.562422406 0.812427025
Se 0.563098192 0.062479063 0.311943681
Se 0.062728162 0.812427025 0.562422406
Se 0.812545567 0.812545567 0.812545567
Se 0.312638174 0.562453942 0.562453942
Se 0.312618377 0.312618377 0.812306994
Se 0.312618377 0.812306994 0.312618377
Se 0.062479063 0.062479063 0.311943681
Se 0.562453942 0.562453942 0.562453942
Se 0.812427025 0.062728162 0.562422406
Se 0.062479063 0.311943681 0.062479063
Se 0.812306994 0.312618377 0.312618377
Se 0.311943681 0.062479063 0.062479063
Se 0.312618377 0.312618377 0.562456251
Se 0.812427025 0.562422406 0.062728162
Se 0.562422406 0.062728162 0.562422406
Se 0.562456251 0.812306994 0.312618377
Se 0.062646845 0.312228898 0.812562129
Se 0.312516593 0.062450221 0.312516593
Se 0.062728162 0.562422406 0.562422406
Se 0.812545567 0.562363299 0.812545567
Se 0.062646845 0.812562129 0.312228898
Se 0.812545567 0.812545567 0.562363299
Se 0.312618377 0.562456251 0.312618377
Se 0.312228898 0.812562129 0.062646845
Fe -0.000000000 -0.000000000 0.000000000
Zn 0.751154414 0.000219810 0.248405966
Zn 0.751154414 0.248405966 0.000219810
Zn 0.499976073 0.250262118 0.499976073
Zn 0.500120976 0.500120976 -0.000120976
Zn 0.499998573 0.250156696 0.250156696
Zn 0.499928818 0.000090390 0.749990396
Zn 0.250116296 0.749883704 0.749883704
Zn 0.000219810 0.000219810 0.751154414
Zn 0.250156696 -0.000311965 0.499998573
Zn -0.000311965 0.250156696 0.499998573
Zn 0.749883704 0.250116296 0.749883704
Zn -0.000311965 0.499998573 0.250156696
Zn 0.749785737 0.499976073 0.499976073
Zn 0.000219810 0.751154414 0.000219810
Zn 0.749883704 0.749883704 0.250116296
Zn 0.250156696 0.499998573 -0.000311965
Zn 0.499998573 0.250156696 -0.000311965
Zn 0.751154414 0.000219810 0.000219810
Zn 0.499976073 0.749785737 0.499976073
Zn 0.250000000 0.250000000 0.250000000
Zn 0.000090390 0.749990396 0.749990396
Zn 0.250262118 0.499976073 0.749785737
Zn 0.499976073 0.499976073 0.250262118
Zn 0.250262118 0.749785737 0.499976073
Zn -0.000120976 -0.000120976 0.500120976
Zn 0.749990396 0.000090390 0.749990396
Zn -0.000311965 0.250156696 0.250156696
Zn 0.749785737 0.250262118 0.499976073
Zn -0.000120976 0.500120976 -0.000120976
Zn 0.499928818 0.749990396 0.749990396
Zn 0.749785737 0.499976073 0.250262118
Zn 0.250156696 0.250156696 -0.000311965
Zn 0.749990396 0.749990396 0.000090390
Zn 0.500120976 -0.000120976 -0.000120976
Zn 0.248405966 0.000219810 0.751154414
Zn 0.499928818 0.749990396 0.000090390
Zn 0.499976073 0.499976073 0.749785737
Zn 0.499976073 0.250262118 0.749785737
Zn 0.000090390 0.499928818 0.749990396
Zn 0.499998573 -0.000311965 0.250156696
Zn 0.000090390 0.749990396 0.499928818
Zn 0.750000000 0.750000000 0.750000000
Zn 0.250262118 0.499976073 0.499976073
Zn 0.250116296 0.250116296 0.749883704
Zn 0.250116296 0.749883704 0.250116296
Zn 0.000219810 0.000219810 0.248405966
Zn 0.500000000 0.500000000 0.500000000
Zn 0.749990396 0.000090390 0.499928818
Zn 0.000219810 0.248405966 0.000219810
Zn 0.749883704 0.250116296 0.250116296
Zn 0.248405966 0.000219810 0.000219810
Zn 0.250156696 0.250156696 0.499998573
Zn 0.749990396 0.499928818 0.000090390
Zn 0.500120976 -0.000120976 0.500120976
Zn 0.499976073 0.749785737 0.250262118
Zn 0.000219810 0.248405966 0.751154414
Zn 0.250156696 -0.000311965 0.250156696
Zn -0.000120976 0.500120976 0.500120976
Zn 0.749990396 0.499928818 0.749990396
Zn 0.000219810 0.751154414 0.248405966
Zn 0.749990396 0.749990396 0.499928818
Zn 0.250156696 0.499998573 0.250156696
Zn 0.248405966 0.751154414 0.000219810
-------------- next part --------------
Program PWSCF v.6.4 starts on 22Sep2020 at 10:41:57
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 16 processors
R & G space division: proc/nbgrp/npool/nimage = 16
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
Message from routine volume:
axis vectors are left-handed
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
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)
Message from routine setup:
no reason to have ecutrho>4*ecutwfc
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1080 1008 251 93953 84720 10589
Max 1086 1010 254 93958 84726 10598
Sum 17305 16153 4033 1503293 1355549 169503
bravais-lattice index = 0
lattice parameter (alat) = 40.9206 a.u.
unit-cell volume = 17130.3666 (a.u.)^3
number of atoms/cell = 128
number of atomic types = 3
number of electrons = 1660.00
number of Kohn-Sham states= 996
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 300.0000 Ry
cutoff for Fock operator = 70.0000 Ry
convergence threshold = 1.0E-05
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 40.920621 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 0.500000 0.000000 )
a(2) = ( 0.500000 0.000000 0.500000 )
a(3) = ( 0.000000 0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 1.000000 -1.000000 )
b(2) = ( 1.000000 -1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 1.000000 )
PseudoPot. # 1 for Zn read from file:
../../QE/ONCVPSP-master/sg15/Zn_ONCV_PBE_sr.upf
MD5 check sum: 792c0a61d0aa8243f3f7b35aa564700b
Pseudo is Norm-conserving, Zval = 20.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1326 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for Se read from file:
../../QE/ONCVPSP-master/sg15/Se_ONCV_PBE_sr.upf
MD5 check sum: 2ac4a431aa183378badc4bf9a179d5fb
Pseudo is Norm-conserving, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1214 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 3 for Fe read from file:
../../QE/ONCVPSP-master/sg15/Fe_ONCV_PBE_sr.upf
MD5 check sum: cad5532467d352c4cdf8973b4ad68624
Pseudo is Norm-conserving, Zval = 16.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1426 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Zn 20.00 65.38000 Zn( 1.00)
Se 6.00 78.96000 Se( 1.00)
Fe 16.00 55.84500 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
Zn 0.000
Se 0.000
Fe 0.500
24 Sym. Ops. (no 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 )
( -1 0 1 )
( -1 1 0 )
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) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
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) = ( 0 1 -1 )
( 1 0 -1 )
( 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 = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 1 0 -1 )
( 0 0 -1 )
( 0 1 -1 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( -1 0 1 )
( -1 1 0 )
( -1 0 0 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( 0 0 -1 )
( 0 1 -1 )
( 1 0 -1 )
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 1 )
( 0 -1 0 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 -1 1 )
( 1 -1 0 )
( 0 -1 0 )
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 1 -1 )
( 0 0 -1 )
( 1 0 -1 )
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 17 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(17) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(18) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(18) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 19 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(19) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(20) = ( 0 0 -1 )
( 1 0 -1 )
( 0 1 -1 )
cart. s(20) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 21 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(21) = ( 1 0 -1 )
( 0 1 -1 )
( 0 0 -1 )
cart. s(21) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(22) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(23) = ( -1 0 1 )
( -1 0 0 )
( -1 1 0 )
cart. s(23) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 24 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(24) = ( 0 -1 0 )
( 0 -1 1 )
( 1 -1 0 )
cart. s(24) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Se tau( 1) = ( 0.0595632 0.0595632 0.0595632 )
2 Se tau( 2) = ( 0.4375537 0.5624463 0.1874478 )
3 Se tau( 3) = ( 0.5624463 0.4375537 0.1874478 )
4 Se tau( 4) = ( 0.4374745 0.5625255 0.4374745 )
5 Se tau( 5) = ( 0.5625131 0.3125092 0.3125092 )
6 Se tau( 6) = ( 0.4375112 0.4375112 0.3125114 )
7 Se tau( 7) = ( 0.3125092 0.6874908 0.4374869 )
8 Se tau( 8) = ( 0.5624463 0.5624463 0.8125522 )
9 Se tau( 9) = ( 0.0595632 0.4404368 0.4404368 )
10 Se tau( 10) = ( 0.1871916 0.4375406 0.3128084 )
11 Se tau( 11) = ( 0.1871916 0.3128084 0.4375406 )
12 Se tau( 12) = ( 0.5624463 0.8125522 0.5624463 )
13 Se tau( 13) = ( 0.3128084 0.1871916 0.4375406 )
14 Se tau( 14) = ( 0.6874908 0.6874908 0.5625131 )
15 Se tau( 15) = ( 0.4404368 0.0595632 0.4404368 )
16 Se tau( 16) = ( 0.8125522 0.5624463 0.5624463 )
17 Se tau( 17) = ( 0.4375406 0.1871916 0.3128084 )
18 Se tau( 18) = ( 0.4375406 0.3128084 0.1871916 )
19 Se tau( 19) = ( 0.4404368 0.4404368 0.0595632 )
20 Se tau( 20) = ( 0.6874908 0.5625131 0.6874908 )
21 Se tau( 21) = ( 0.3124951 0.3124951 0.3124951 )
22 Se tau( 22) = ( 0.4375537 0.4375537 0.8125522 )
23 Se tau( 23) = ( 0.4375112 0.5624888 0.6874886 )
24 Se tau( 24) = ( 0.5625255 0.4374745 0.4374745 )
25 Se tau( 25) = ( 0.5624888 0.4375112 0.6874886 )
26 Se tau( 26) = ( 0.0624594 0.3128084 0.3128084 )
27 Se tau( 27) = ( 0.4375537 0.8125522 0.4375537 )
28 Se tau( 28) = ( 0.1875049 0.1875049 0.3124951 )
29 Se tau( 29) = ( 0.5624888 0.6874886 0.4375112 )
30 Se tau( 30) = ( 0.3128084 0.0624594 0.3128084 )
31 Se tau( 31) = ( 0.6875044 0.6875044 0.8124956 )
32 Se tau( 32) = ( 0.6874886 0.5624888 0.4375112 )
33 Se tau( 33) = ( 0.3124951 0.1875049 0.1875049 )
34 Se tau( 34) = ( 0.8125522 0.4375537 0.4375537 )
35 Se tau( 35) = ( 0.3128084 0.3128084 0.0624594 )
36 Se tau( 36) = ( 0.1874478 0.5624463 0.4375537 )
37 Se tau( 37) = ( 0.6874908 0.3125092 0.4374869 )
38 Se tau( 38) = ( 0.5625131 0.6874908 0.6874908 )
39 Se tau( 39) = ( 0.4375112 0.6874886 0.5624888 )
40 Se tau( 40) = ( 0.3125092 0.4374869 0.6874908 )
41 Se tau( 41) = ( 0.3128084 0.4375406 0.1871916 )
42 Se tau( 42) = ( 0.4374869 0.3125092 0.6874908 )
43 Se tau( 43) = ( 0.8124956 0.8124956 0.8124956 )
44 Se tau( 44) = ( 0.4374745 0.4374745 0.5625255 )
45 Se tau( 45) = ( 0.3125114 0.5624888 0.5624888 )
46 Se tau( 46) = ( 0.5624888 0.3125114 0.5624888 )
47 Se tau( 47) = ( 0.0624594 0.1871916 0.1871916 )
48 Se tau( 48) = ( 0.5625255 0.5625255 0.5625255 )
49 Se tau( 49) = ( 0.4374869 0.6874908 0.3125092 )
50 Se tau( 50) = ( 0.1871916 0.0624594 0.1871916 )
51 Se tau( 51) = ( 0.5624888 0.5624888 0.3125114 )
52 Se tau( 52) = ( 0.1871916 0.1871916 0.0624594 )
53 Se tau( 53) = ( 0.3125114 0.4375112 0.4375112 )
54 Se tau( 54) = ( 0.6874908 0.4374869 0.3125092 )
55 Se tau( 55) = ( 0.3125092 0.5625131 0.3125092 )
56 Se tau( 56) = ( 0.6874886 0.4375112 0.5624888 )
57 Se tau( 57) = ( 0.1874478 0.4375537 0.5624463 )
58 Se tau( 58) = ( 0.1875049 0.3124951 0.1875049 )
59 Se tau( 59) = ( 0.3125092 0.3125092 0.5625131 )
60 Se tau( 60) = ( 0.6875044 0.8124956 0.6875044 )
61 Se tau( 61) = ( 0.4375537 0.1874478 0.5624463 )
62 Se tau( 62) = ( 0.8124956 0.6875044 0.6875044 )
63 Se tau( 63) = ( 0.4375112 0.3125114 0.4375112 )
64 Se tau( 64) = ( 0.5624463 0.1874478 0.4375537 )
65 Fe tau( 65) = ( 0.0000000 0.0000000 0.0000000 )
66 Zn tau( 66) = ( 0.3757075 0.4997739 0.1242925 )
67 Zn tau( 67) = ( 0.4997739 0.3757075 0.1242925 )
68 Zn tau( 68) = ( 0.3750014 0.4999897 0.3750014 )
69 Zn tau( 69) = ( 0.5001571 0.2500000 0.2500000 )
70 Zn tau( 70) = ( 0.3750198 0.3750198 0.2501102 )
71 Zn tau( 71) = ( 0.2499422 0.6250302 0.3749698 )
72 Zn tau( 72) = ( 0.5000000 0.5000000 0.7500117 )
73 Zn tau( 73) = ( 0.0002261 0.3757075 0.3757075 )
74 Zn tau( 74) = ( 0.1249802 0.3750198 0.2498898 )
75 Zn tau( 75) = ( 0.1249802 0.2498898 0.3750198 )
76 Zn tau( 76) = ( 0.5000000 0.7500117 0.5000000 )
77 Zn tau( 77) = ( 0.2498898 0.1249802 0.3750198 )
78 Zn tau( 78) = ( 0.6249986 0.6249986 0.4999897 )
79 Zn tau( 79) = ( 0.3757075 0.0002261 0.3757075 )
80 Zn tau( 80) = ( 0.7500117 0.5000000 0.5000000 )
81 Zn tau( 81) = ( 0.3750198 0.1249802 0.2498898 )
82 Zn tau( 82) = ( 0.3750198 0.2498898 0.1249802 )
83 Zn tau( 83) = ( 0.3757075 0.3757075 0.0002261 )
84 Zn tau( 84) = ( 0.6249986 0.4999897 0.6249986 )
85 Zn tau( 85) = ( 0.2500000 0.2500000 0.2500000 )
86 Zn tau( 86) = ( 0.3749698 0.3749698 0.7500578 )
87 Zn tau( 87) = ( 0.3750014 0.5000103 0.6249986 )
88 Zn tau( 88) = ( 0.4999897 0.3750014 0.3750014 )
89 Zn tau( 89) = ( 0.5000103 0.3750014 0.6249986 )
90 Zn tau( 90) = ( -0.0001571 0.2500000 0.2500000 )
91 Zn tau( 91) = ( 0.3749698 0.7500578 0.3749698 )
92 Zn tau( 92) = ( 0.1249802 0.1249802 0.2501102 )
93 Zn tau( 93) = ( 0.5000103 0.6249986 0.3750014 )
94 Zn tau( 94) = ( 0.2500000 -0.0001571 0.2500000 )
95 Zn tau( 95) = ( 0.6250302 0.6250302 0.7500578 )
96 Zn tau( 96) = ( 0.6249986 0.5000103 0.3750014 )
97 Zn tau( 97) = ( 0.2501102 0.1249802 0.1249802 )
98 Zn tau( 98) = ( 0.7500578 0.3749698 0.3749698 )
99 Zn tau( 99) = ( 0.2500000 0.2500000 -0.0001571 )
100 Zn tau( 100) = ( 0.1242925 0.4997739 0.3757075 )
101 Zn tau( 101) = ( 0.6250302 0.2499422 0.3749698 )
102 Zn tau( 102) = ( 0.4999897 0.6249986 0.6249986 )
103 Zn tau( 103) = ( 0.3750014 0.6249986 0.5000103 )
104 Zn tau( 104) = ( 0.2499422 0.3749698 0.6250302 )
105 Zn tau( 105) = ( 0.2498898 0.3750198 0.1249802 )
106 Zn tau( 106) = ( 0.3749698 0.2499422 0.6250302 )
107 Zn tau( 107) = ( 0.7500000 0.7500000 0.7500000 )
108 Zn tau( 108) = ( 0.3750014 0.3750014 0.4999897 )
109 Zn tau( 109) = ( 0.2499883 0.5000000 0.5000000 )
110 Zn tau( 110) = ( 0.5000000 0.2499883 0.5000000 )
111 Zn tau( 111) = ( 0.0002261 0.1242925 0.1242925 )
112 Zn tau( 112) = ( 0.5000000 0.5000000 0.5000000 )
113 Zn tau( 113) = ( 0.3749698 0.6250302 0.2499422 )
114 Zn tau( 114) = ( 0.1242925 0.0002261 0.1242925 )
115 Zn tau( 115) = ( 0.5000000 0.5000000 0.2499883 )
116 Zn tau( 116) = ( 0.1242925 0.1242925 0.0002261 )
117 Zn tau( 117) = ( 0.2501102 0.3750198 0.3750198 )
118 Zn tau( 118) = ( 0.6250302 0.3749698 0.2499422 )
119 Zn tau( 119) = ( 0.2500000 0.5001571 0.2500000 )
120 Zn tau( 120) = ( 0.6249986 0.3750014 0.5000103 )
121 Zn tau( 121) = ( 0.1242925 0.3757075 0.4997739 )
122 Zn tau( 122) = ( 0.1249802 0.2501102 0.1249802 )
123 Zn tau( 123) = ( 0.2500000 0.2500000 0.5001571 )
124 Zn tau( 124) = ( 0.6250302 0.7500578 0.6250302 )
125 Zn tau( 125) = ( 0.3757075 0.1242925 0.4997739 )
126 Zn tau( 126) = ( 0.7500578 0.6250302 0.6250302 )
127 Zn tau( 127) = ( 0.3750198 0.2501102 0.3750198 )
128 Zn tau( 128) = ( 0.4997739 0.1242925 0.3757075 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Se tau( 1) = ( 0.0595632 0.0595632 0.0595632 )
2 Se tau( 2) = ( 0.8125522 0.0625552 0.3123404 )
3 Se tau( 3) = ( 0.8125522 0.3123404 0.0625552 )
4 Se tau( 4) = ( 0.5625255 0.3124234 0.5625255 )
5 Se tau( 5) = ( 0.5625131 0.5625131 0.0625052 )
6 Se tau( 6) = ( 0.5625111 0.3125114 0.3125114 )
7 Se tau( 7) = ( 0.5625131 0.0625052 0.8124685 )
8 Se tau( 8) = ( 0.3123404 0.8125522 0.8125522 )
9 Se tau( 9) = ( 0.0595632 0.0595632 0.8213103 )
10 Se tau( 10) = ( 0.3119237 0.0624594 0.5631575 )
11 Se tau( 11) = ( 0.0624594 0.3119237 0.5631575 )
12 Se tau( 12) = ( 0.8125522 0.3123404 0.8125522 )
13 Se tau( 13) = ( 0.0624594 0.5631575 0.3119237 )
14 Se tau( 14) = ( 0.8124685 0.5625131 0.5625131 )
15 Se tau( 15) = ( 0.0595632 0.8213103 0.0595632 )
16 Se tau( 16) = ( 0.8125522 0.8125522 0.3123404 )
17 Se tau( 17) = ( 0.3119237 0.5631575 0.0624594 )
18 Se tau( 18) = ( 0.5631575 0.3119237 0.0624594 )
19 Se tau( 19) = ( 0.8213103 0.0595632 0.0595632 )
20 Se tau( 20) = ( 0.5625131 0.8124685 0.5625131 )
21 Se tau( 21) = ( 0.3124951 0.3124951 0.3124951 )
22 Se tau( 22) = ( 0.0625552 0.8125522 0.8125522 )
23 Se tau( 23) = ( 0.3125114 0.5625111 0.8124661 )
24 Se tau( 24) = ( 0.5625255 0.5625255 0.3124234 )
25 Se tau( 25) = ( 0.3125114 0.8124661 0.5625111 )
26 Se tau( 26) = ( 0.0624594 0.0624594 0.5631575 )
27 Se tau( 27) = ( 0.8125522 0.0625552 0.8125522 )
28 Se tau( 28) = ( 0.0625147 0.3124951 0.3124951 )
29 Se tau( 29) = ( 0.8124661 0.3125114 0.5625111 )
30 Se tau( 30) = ( 0.0624594 0.5631575 0.0624594 )
31 Se tau( 31) = ( 0.5625132 0.8124956 0.8124956 )
32 Se tau( 32) = ( 0.8124661 0.5625111 0.3125114 )
33 Se tau( 33) = ( 0.3124951 0.3124951 0.0625147 )
34 Se tau( 34) = ( 0.8125522 0.8125522 0.0625552 )
35 Se tau( 35) = ( 0.5631575 0.0624594 0.0624594 )
36 Se tau( 36) = ( 0.3123404 0.0625552 0.8125522 )
37 Se tau( 37) = ( 0.5625131 0.8124685 0.0625052 )
38 Se tau( 38) = ( 0.5625131 0.5625131 0.8124685 )
39 Se tau( 39) = ( 0.5625111 0.3125114 0.8124661 )
40 Se tau( 40) = ( 0.0625052 0.5625131 0.8124685 )
41 Se tau( 41) = ( 0.5631575 0.0624594 0.3119237 )
42 Se tau( 42) = ( 0.0625052 0.8124685 0.5625131 )
43 Se tau( 43) = ( 0.8124956 0.8124956 0.8124956 )
44 Se tau( 44) = ( 0.3124234 0.5625255 0.5625255 )
45 Se tau( 45) = ( 0.3125114 0.3125114 0.8124661 )
46 Se tau( 46) = ( 0.3125114 0.8124661 0.3125114 )
47 Se tau( 47) = ( 0.0624594 0.0624594 0.3119237 )
48 Se tau( 48) = ( 0.5625255 0.5625255 0.5625255 )
49 Se tau( 49) = ( 0.8124685 0.0625052 0.5625131 )
50 Se tau( 50) = ( 0.0624594 0.3119237 0.0624594 )
51 Se tau( 51) = ( 0.8124661 0.3125114 0.3125114 )
52 Se tau( 52) = ( 0.3119237 0.0624594 0.0624594 )
53 Se tau( 53) = ( 0.3125114 0.3125114 0.5625111 )
54 Se tau( 54) = ( 0.8124685 0.5625131 0.0625052 )
55 Se tau( 55) = ( 0.5625131 0.0625052 0.5625131 )
56 Se tau( 56) = ( 0.5625111 0.8124661 0.3125114 )
57 Se tau( 57) = ( 0.0625552 0.3123404 0.8125522 )
58 Se tau( 58) = ( 0.3124951 0.0625147 0.3124951 )
59 Se tau( 59) = ( 0.0625052 0.5625131 0.5625131 )
60 Se tau( 60) = ( 0.8124956 0.5625132 0.8124956 )
61 Se tau( 61) = ( 0.0625552 0.8125522 0.3123404 )
62 Se tau( 62) = ( 0.8124956 0.8124956 0.5625132 )
63 Se tau( 63) = ( 0.3125114 0.5625111 0.3125114 )
64 Se tau( 64) = ( 0.3123404 0.8125522 0.0625552 )
65 Fe tau( 65) = ( 0.0000000 0.0000000 0.0000000 )
66 Zn tau( 66) = ( 0.7511889 0.0002261 0.2483589 )
67 Zn tau( 67) = ( 0.7511889 0.2483589 0.0002261 )
68 Zn tau( 68) = ( 0.4999897 0.2500131 0.4999897 )
69 Zn tau( 69) = ( 0.5001571 0.5001571 -0.0001571 )
70 Zn tau( 70) = ( 0.4999293 0.2501102 0.2501102 )
71 Zn tau( 71) = ( 0.5000027 -0.0001183 0.7500578 )
72 Zn tau( 72) = ( 0.2499883 0.7500117 0.7500117 )
73 Zn tau( 73) = ( 0.0002261 0.0002261 0.7511889 )
74 Zn tau( 74) = ( 0.2501102 -0.0001498 0.4999293 )
75 Zn tau( 75) = ( -0.0001498 0.2501102 0.4999293 )
76 Zn tau( 76) = ( 0.7500117 0.2499883 0.7500117 )
77 Zn tau( 77) = ( -0.0001498 0.4999293 0.2501102 )
78 Zn tau( 78) = ( 0.7500075 0.4999897 0.4999897 )
79 Zn tau( 79) = ( 0.0002261 0.7511889 0.0002261 )
80 Zn tau( 80) = ( 0.7500117 0.7500117 0.2499883 )
81 Zn tau( 81) = ( 0.2501102 0.4999293 -0.0001498 )
82 Zn tau( 82) = ( 0.4999293 0.2501102 -0.0001498 )
83 Zn tau( 83) = ( 0.7511889 0.0002261 0.0002261 )
84 Zn tau( 84) = ( 0.4999897 0.7500075 0.4999897 )
85 Zn tau( 85) = ( 0.2500000 0.2500000 0.2500000 )
86 Zn tau( 86) = ( -0.0001183 0.7500578 0.7500578 )
87 Zn tau( 87) = ( 0.2500131 0.4999897 0.7500075 )
88 Zn tau( 88) = ( 0.4999897 0.4999897 0.2500131 )
89 Zn tau( 89) = ( 0.2500131 0.7500075 0.4999897 )
90 Zn tau( 90) = ( -0.0001571 -0.0001571 0.5001571 )
91 Zn tau( 91) = ( 0.7500578 -0.0001183 0.7500578 )
92 Zn tau( 92) = ( -0.0001498 0.2501102 0.2501102 )
93 Zn tau( 93) = ( 0.7500075 0.2500131 0.4999897 )
94 Zn tau( 94) = ( -0.0001571 0.5001571 -0.0001571 )
95 Zn tau( 95) = ( 0.5000027 0.7500578 0.7500578 )
96 Zn tau( 96) = ( 0.7500075 0.4999897 0.2500131 )
97 Zn tau( 97) = ( 0.2501102 0.2501102 -0.0001498 )
98 Zn tau( 98) = ( 0.7500578 0.7500578 -0.0001183 )
99 Zn tau( 99) = ( 0.5001571 -0.0001571 -0.0001571 )
100 Zn tau( 100) = ( 0.2483589 0.0002261 0.7511889 )
101 Zn tau( 101) = ( 0.5000027 0.7500578 -0.0001183 )
102 Zn tau( 102) = ( 0.4999897 0.4999897 0.7500075 )
103 Zn tau( 103) = ( 0.4999897 0.2500131 0.7500075 )
104 Zn tau( 104) = ( -0.0001183 0.5000027 0.7500578 )
105 Zn tau( 105) = ( 0.4999293 -0.0001498 0.2501102 )
106 Zn tau( 106) = ( -0.0001183 0.7500578 0.5000027 )
107 Zn tau( 107) = ( 0.7500000 0.7500000 0.7500000 )
108 Zn tau( 108) = ( 0.2500131 0.4999897 0.4999897 )
109 Zn tau( 109) = ( 0.2499883 0.2499883 0.7500117 )
110 Zn tau( 110) = ( 0.2499883 0.7500117 0.2499883 )
111 Zn tau( 111) = ( 0.0002261 0.0002261 0.2483589 )
112 Zn tau( 112) = ( 0.5000000 0.5000000 0.5000000 )
113 Zn tau( 113) = ( 0.7500578 -0.0001183 0.5000027 )
114 Zn tau( 114) = ( 0.0002261 0.2483589 0.0002261 )
115 Zn tau( 115) = ( 0.7500117 0.2499883 0.2499883 )
116 Zn tau( 116) = ( 0.2483589 0.0002261 0.0002261 )
117 Zn tau( 117) = ( 0.2501102 0.2501102 0.4999293 )
118 Zn tau( 118) = ( 0.7500578 0.5000027 -0.0001183 )
119 Zn tau( 119) = ( 0.5001571 -0.0001571 0.5001571 )
120 Zn tau( 120) = ( 0.4999897 0.7500075 0.2500131 )
121 Zn tau( 121) = ( 0.0002261 0.2483589 0.7511889 )
122 Zn tau( 122) = ( 0.2501102 -0.0001498 0.2501102 )
123 Zn tau( 123) = ( -0.0001571 0.5001571 0.5001571 )
124 Zn tau( 124) = ( 0.7500578 0.5000027 0.7500578 )
125 Zn tau( 125) = ( 0.0002261 0.7511889 0.2483589 )
126 Zn tau( 126) = ( 0.7500578 0.7500578 0.5000027 )
127 Zn tau( 127) = ( 0.2501102 0.4999293 0.2501102 )
128 Zn tau( 128) = ( 0.2483589 0.7511889 0.0002261 )
number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 751647 G-vectors FFT dimensions: ( 160, 160, 160)
Smooth grid: 677775 G-vectors FFT dimensions: ( 160, 160, 160)
Dynamical RAM for wfc: 80.46 MB
Dynamical RAM for wfc (w. buffer): 241.37 MB
Dynamical RAM for EXX: 493.74 MB
Dynamical RAM for str. fact: 2.15 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 186.12 MB
Dynamical RAM for qrad: 27.12 MB
Dynamical RAM for rho,v,vnew: 16.02 MB
Dynamical RAM for rhoin: 5.34 MB
Dynamical RAM for rho*nmix: 22.94 MB
Dynamical RAM for G-vectors: 3.01 MB
Dynamical RAM for h,s,v(r/c): 90.82 MB
Dynamical RAM for <psi|beta>: 17.51 MB
Dynamical RAM for psi: 321.83 MB
Dynamical RAM for hpsi: 321.83 MB
Dynamical RAM for wfcinit/wfcrot: 183.63 MB
Estimated static dynamical RAM per process > 1012.40 MB
Estimated max dynamical RAM per process > 1.72 GB
Estimated total dynamical RAM > 27.57 GB
Generating pointlists ...
new r_m : 0.0446 (alat units) 1.8261 (a.u.) for type 1
new r_m : 0.0426 (alat units) 1.7414 (a.u.) for type 2
new r_m : 0.0426 (alat units) 1.7414 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 1659.98660, renormalised to 1660.00000
Starting wfcs are 896 randomized atomic wfcs + 100 random wfcs
total cpu time spent up to now is 134.9 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.89E-04, avg # of iterations = 3.5
total cpu time spent up to now is 1165.0 secs
total energy = -26819.65531062 Ry
Harris-Foulkes estimate = -26826.35283268 Ry
estimated scf accuracy < 9.88231246 Ry
total magnetization = 4.59 Bohr mag/cell
absolute magnetization = 5.03 Bohr mag/cell
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-04, avg # of iterations = 5.0
total cpu time spent up to now is 1807.0 secs
total energy = -26818.77616405 Ry
Harris-Foulkes estimate = -26833.04991289 Ry
estimated scf accuracy < 40.78053357 Ry
total magnetization = 0.38 Bohr mag/cell
absolute magnetization = 0.53 Bohr mag/cell
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-04, avg # of iterations = 6.0
total cpu time spent up to now is 2566.5 secs
total energy = -26820.89303330 Ry
Harris-Foulkes estimate = -26825.42752773 Ry
estimated scf accuracy < 20.42532926 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 2.36 Bohr mag/cell
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-04, avg # of iterations = 4.0
total cpu time spent up to now is 3029.5 secs
total energy = -26823.27233241 Ry
Harris-Foulkes estimate = -26824.75299981 Ry
estimated scf accuracy < 12.22519117 Ry
total magnetization = 0.02 Bohr mag/cell
absolute magnetization = 0.60 Bohr mag/cell
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-04, avg # of iterations = 3.5
total cpu time spent up to now is 3439.4 secs
total energy = -26823.87720879 Ry
Harris-Foulkes estimate = -26824.19589393 Ry
estimated scf accuracy < 0.86664727 Ry
total magnetization = 4.12 Bohr mag/cell
absolute magnetization = 4.17 Bohr mag/cell
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.22E-05, avg # of iterations = 5.0
total cpu time spent up to now is 3972.0 secs
total energy = -26824.03249029 Ry
Harris-Foulkes estimate = -26824.10000433 Ry
estimated scf accuracy < 0.20127562 Ry
total magnetization = 4.08 Bohr mag/cell
absolute magnetization = 4.14 Bohr mag/cell
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-05, avg # of iterations = 5.0
total cpu time spent up to now is 4490.4 secs
total energy = -26824.07321580 Ry
Harris-Foulkes estimate = -26824.08644946 Ry
estimated scf accuracy < 0.11563050 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.11 Bohr mag/cell
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.97E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4885.5 secs
total energy = -26824.08461375 Ry
Harris-Foulkes estimate = -26824.08349253 Ry
estimated scf accuracy < 0.01214232 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.13 Bohr mag/cell
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.31E-07, avg # of iterations = 3.5
total cpu time spent up to now is 5325.4 secs
total energy = -26824.08762884 Ry
Harris-Foulkes estimate = -26824.08635714 Ry
estimated scf accuracy < 0.00369335 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.17 Bohr mag/cell
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-07, avg # of iterations = 3.5
total cpu time spent up to now is 5771.7 secs
total energy = -26824.08823346 Ry
Harris-Foulkes estimate = -26824.08915644 Ry
estimated scf accuracy < 0.00388287 Ry
total magnetization = 4.01 Bohr mag/cell
absolute magnetization = 4.22 Bohr mag/cell
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-07, avg # of iterations = 2.5
total cpu time spent up to now is 6169.2 secs
total energy = -26824.08869165 Ry
Harris-Foulkes estimate = -26824.08880193 Ry
estimated scf accuracy < 0.00034270 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.24 Bohr mag/cell
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6563.3 secs
total energy = -26824.08873595 Ry
Harris-Foulkes estimate = -26824.08876558 Ry
estimated scf accuracy < 0.00016445 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.24 Bohr mag/cell
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.91E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6943.8 secs
total energy = -26824.08873143 Ry
Harris-Foulkes estimate = -26824.08875351 Ry
estimated scf accuracy < 0.00006823 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.24 Bohr mag/cell
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.11E-09, avg # of iterations = 2.5
total cpu time spent up to now is 7342.4 secs
total energy = -26824.08874415 Ry
Harris-Foulkes estimate = -26824.08874908 Ry
estimated scf accuracy < 0.00001731 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.24 Bohr mag/cell
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 3.0802 magn: -0.0077 constr: 0.0000
atom: 2 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 3 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 4 charge: 3.0644 magn: 0.0000 constr: 0.0000
atom: 5 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 6 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 7 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 8 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 9 charge: 3.0802 magn: -0.0077 constr: 0.0000
atom: 10 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 11 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 12 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 13 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 14 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 15 charge: 3.0802 magn: -0.0077 constr: 0.0000
atom: 16 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 17 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 18 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 19 charge: 3.0802 magn: -0.0077 constr: 0.0000
atom: 20 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 21 charge: 3.0644 magn: -0.0003 constr: 0.0000
atom: 22 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 23 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 24 charge: 3.0644 magn: 0.0000 constr: 0.0000
atom: 25 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 26 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 27 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 28 charge: 3.0644 magn: -0.0003 constr: 0.0000
atom: 29 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 30 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 31 charge: 3.0650 magn: -0.0002 constr: 0.0000
atom: 32 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 33 charge: 3.0644 magn: -0.0003 constr: 0.0000
atom: 34 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 35 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 36 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 37 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 38 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 39 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 40 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 41 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 42 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 43 charge: 3.0650 magn: -0.0002 constr: 0.0000
atom: 44 charge: 3.0644 magn: 0.0000 constr: 0.0000
atom: 45 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 46 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 47 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 48 charge: 3.0644 magn: 0.0000 constr: 0.0000
atom: 49 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 50 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 51 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 52 charge: 3.0604 magn: 0.0020 constr: 0.0000
atom: 53 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 54 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 55 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 56 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 57 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 58 charge: 3.0644 magn: -0.0003 constr: 0.0000
atom: 59 charge: 3.0643 magn: 0.0002 constr: 0.0000
atom: 60 charge: 3.0650 magn: -0.0002 constr: 0.0000
atom: 61 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 62 charge: 3.0650 magn: -0.0002 constr: 0.0000
atom: 63 charge: 3.0647 magn: -0.0000 constr: 0.0000
atom: 64 charge: 3.0632 magn: 0.0008 constr: 0.0000
atom: 65 charge: 13.9071 magn: 2.9008 constr: 0.0000
atom: 66 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 67 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 68 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 69 charge: 18.2113 magn: 0.0003 constr: 0.0000
atom: 70 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 71 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 72 charge: 18.2150 magn: 0.0001 constr: 0.0000
atom: 73 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 74 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 75 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 76 charge: 18.2150 magn: 0.0001 constr: 0.0000
atom: 77 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 78 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 79 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 80 charge: 18.2150 magn: 0.0001 constr: 0.0000
atom: 81 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 82 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 83 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 84 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 85 charge: 18.2147 magn: -0.0001 constr: 0.0000
atom: 86 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 87 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 88 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 89 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 90 charge: 18.2113 magn: 0.0003 constr: 0.0000
atom: 91 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 92 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 93 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 94 charge: 18.2113 magn: 0.0003 constr: 0.0000
atom: 95 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 96 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 97 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 98 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 99 charge: 18.2113 magn: 0.0003 constr: 0.0000
atom: 100 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 101 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 102 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 103 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 104 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 105 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 106 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 107 charge: 18.2148 magn: -0.0001 constr: 0.0000
atom: 108 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 109 charge: 18.2150 magn: 0.0001 constr: 0.0000
atom: 110 charge: 18.2150 magn: 0.0001 constr: 0.0000
atom: 111 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 112 charge: 18.2139 magn: 0.0000 constr: 0.0000
atom: 113 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 114 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 115 charge: 18.2150 magn: 0.0001 constr: 0.0000
atom: 116 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 117 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 118 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 119 charge: 18.2113 magn: 0.0003 constr: 0.0000
atom: 120 charge: 18.2148 magn: 0.0000 constr: 0.0000
atom: 121 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 122 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 123 charge: 18.2113 magn: 0.0003 constr: 0.0000
atom: 124 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 125 charge: 18.2088 magn: 0.0084 constr: 0.0000
atom: 126 charge: 18.2141 magn: 0.0000 constr: 0.0000
atom: 127 charge: 18.2144 magn: 0.0001 constr: 0.0000
atom: 128 charge: 18.2088 magn: 0.0084 constr: 0.0000
total cpu time spent up to now is 7728.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
*********-116.5575-116.5530-116.5530-116.5530-116.5530-116.5530-116.5530
-116.5530-116.5530-116.5530-116.5530-116.5530-116.5530-116.5523-116.5487
-116.5487-116.5487-116.5487-116.5487-116.5487-116.5477-116.5477-116.5477
-116.5477-116.5477-116.5477-116.5477-116.5477-116.5477-116.5477-116.5477
-116.5477-116.5475-116.5431-116.5431-116.5431-116.5431-116.5431-116.5431
-116.5431-116.5431-116.5431-116.5431-116.5431-116.5431-116.5413-116.5413
-116.5413-116.5413-116.5413-116.5413-116.5349-116.5348-116.5348-116.5348
-116.5348-116.5348-116.5348-116.5348-116.5348-116.5348-116.5348-116.5348
-70.7383 -70.7383 -70.7383 -70.7339 -70.7339 -70.7339 -70.7339 -70.7338
-70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7336
-70.7336 -70.7336 -70.7336 -70.7336 -70.7336 -70.7336 -70.7336 -70.7336
-70.7336 -70.7336 -70.7336 -70.7335 -70.7335 -70.7335 -70.7335 -70.7335
-70.7335 -70.7335 -70.7335 -70.7335 -70.7335 -70.7335 -70.7334 -70.7332
-70.7332 -70.7332 -70.7295 -70.7295 -70.7295 -70.7295 -70.7295 -70.7295
-70.7289 -70.7289 -70.7289 -70.7289 -70.7289 -70.7289 -70.7286 -70.7286
-70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286
-70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7285 -70.7285
-70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285
-70.7285 -70.7285 -70.7285 -70.7284 -70.7284 -70.7284 -70.7284 -70.7284
-70.7284 -70.7284 -70.7281 -70.7281 -70.7281 -70.7281 -70.7281 -70.7281
-70.7281 -70.7281 -70.7281 -70.7245 -70.7245 -70.7245 -70.7245 -70.7244
-70.7244 -70.7244 -70.7244 -70.7244 -70.7244 -70.7244 -70.7244 -70.7237
-70.7237 -70.7237 -70.7237 -70.7236 -70.7236 -70.7236 -70.7236 -70.7236
-70.7236 -70.7236 -70.7236 -70.7235 -70.7235 -70.7235 -70.7235 -70.7235
-70.7235 -70.7235 -70.7235 -70.7235 -70.7235 -70.7235 -70.7235 -70.7224
-70.7224 -70.7224 -70.7224 -70.7224 -70.7224 -70.7220 -70.7220 -70.7220
-70.7220 -70.7220 -70.7220 -70.7220 -70.7220 -70.7220 -70.7220 -70.7220
-70.7220 -70.7162 -70.7162 -70.7162 -70.7162 -70.7161 -70.7161 -70.7161
-70.7161 -70.7161 -70.7161 -70.7161 -70.7161 -70.7134 -70.7134 -70.7134
-70.7134 -70.7134 -70.7134 -70.7134 -70.7133 -70.7133 -70.7133 -70.7133
-70.7133 -70.7118 -70.7118 -70.7118 -70.7118 -70.7118 -70.7118 -70.7118
-70.7118 -70.7118 -70.7118 -70.7118 -70.7118 -69.4656 -40.2119 -40.2119
-40.2119 -5.1237 -4.6628 -4.6542 -4.6531 -4.6531 -4.6531 -4.6489
-4.6489 -4.6489 -4.5045 -4.4917 -4.4917 -4.4906 -4.4906 -4.4906
-4.1176 -4.1089 -4.1089 -4.1089 -4.1054 -4.1054 -4.1054 -4.1042
-4.1042 -4.1042 -4.1042 -4.1042 -4.0729 -4.0729 -4.0729 -4.0721
-3.9209 -3.9209 -3.9209 -3.9178 -3.9102 -3.9102 -3.9102 -3.9088
-3.9081 -3.9081 -3.9081 -3.9069 -3.9069 -3.9060 -3.9060 -3.9056
-3.9056 -3.9056 -3.9054 -3.9054 -3.9054 -3.8965 -3.8965 -3.8965
-3.7129 -3.7129 -3.7129 -3.7037 -3.7037 -3.7037 -3.7024 -3.7024
-3.7024 1.8898 1.8898 1.8900 1.8991 1.8991 1.8991 1.9012
1.9012 1.9017 1.9682 1.9682 1.9682 1.9954 1.9974 1.9974
1.9974 2.0023 2.0032 2.0032 2.0032 2.0214 2.0214 2.0238
2.0249 2.0249 2.0249 2.0263 2.0263 2.0263 2.0271 2.0271
2.0271 2.0281 2.0281 2.0281 2.0292 2.0292 2.0292 2.0328
2.0328 2.0328 2.0335 2.0335 2.0335 2.0338 2.0338 2.0358
2.0358 2.0358 2.0364 2.0364 2.0374 2.0374 2.0374 2.0500
2.0500 2.0515 2.0549 2.0549 2.0549 2.0798 2.0798 2.0798
2.0802 2.0802 2.0804 2.0819 2.0819 2.0819 2.0826 2.0826
2.0826 2.0834 2.0834 2.0867 2.0867 2.0867 2.0871 2.0895
2.0895 2.0895 2.1013 2.1013 2.1013 2.1079 2.1079 2.1154
2.1154 2.1154 2.1164 2.1164 2.1164 2.1167 2.1167 2.1167
2.1181 2.1181 2.1181 2.1271 2.1271 2.1271 2.1272 2.1276
2.1276 2.1276 2.1419 2.1419 2.1612 2.1612 2.1612 2.1922
2.1929 2.1929 2.1929 2.1934 2.1934 2.1934 2.1943 2.1943
2.1943 2.1947 2.1947 2.1971 2.1971 2.1971 2.2028 2.2028
2.2028 2.2030 2.2074 2.2074 2.2141 2.2141 2.2141 2.2231
2.2231 2.2231 2.2245 2.2245 2.2245 2.2286 2.2315 2.2315
2.2484 2.2484 2.2484 2.2551 2.2551 2.2551 2.2755 2.2755
2.2755 2.2960 2.2960 2.2960 2.2988 2.2988 2.2991 2.2991
2.2992 2.2994 2.3000 2.3000 2.3000 2.3013 2.3013 2.3013
2.3022 2.3022 2.3022 2.3102 2.3102 2.3102 2.3107 2.3107
2.3118 2.3200 2.3200 2.3200 2.3942 2.3942 2.3942 2.4006
2.4033 2.4033 2.4155 2.4155 2.4155 2.4286 2.4286 2.4286
2.4293 2.4293 2.4294 2.4327 2.4331 2.4331 2.4481 2.4481
2.4481 2.4504 2.4504 2.4504 2.4514 2.4514 2.4514 2.4522
2.4562 2.4562 2.4630 2.4630 2.4673 2.4673 2.4673 2.4679
2.4679 2.4679 2.4684 2.4684 2.4699 2.4699 2.4699 2.4713
2.4713 2.4713 2.4859 2.4859 2.4895 2.4895 2.4895 2.4963
2.4963 2.4963 2.4979 2.4979 2.4979 2.4997 2.4997 2.5021
2.5023 2.5023 2.5023 2.5027 2.5027 2.5053 2.5053 2.5066
2.5066 2.5066 2.5067 2.5084 2.5084 2.5084 2.5096 2.5096
2.5096 2.5105 2.5105 2.5105 2.5133 2.5156 2.5156 2.5156
2.5196 2.5196 2.5196 2.5215 2.5215 2.5295 2.5304 2.5304
2.5304 2.5323 2.5323 2.5323 2.5387 2.5387 2.5409 2.5848
2.5848 2.5848 2.6293 2.6293 2.6319 2.6319 2.6319 2.6335
2.6347 2.6347 2.6349 2.6349 2.6349 2.6357 2.6357 2.6357
2.6364 2.6364 2.6364 2.6376 2.6376 2.6376 2.6409 2.6674
2.6674 2.6674 2.6790 2.6967 2.6967 2.6967 2.8691 2.8691
2.8691 2.8969 2.8969 2.8969 2.9342 2.9342 2.9342 2.9619
3.7036 3.7036 3.7215 3.7215 3.7215 3.7277 3.7280 3.7280
3.7542 3.7689 3.7689 3.7689 3.8331 3.8331 3.8457 3.8469
3.8469 3.8469 3.8529 3.8529 3.8529 3.8554 3.8554 3.8554
3.8576 3.8576 3.8601 3.8601 3.8601 3.8681 3.8681 3.8681
4.0610 4.3662 4.3662 4.3662 4.4516 4.4516 4.4516 4.4556
4.4556 4.4610 4.4610 4.4610 4.6156 5.5159 5.5159 5.5159
5.5756 5.5756 5.6854 5.6854 5.6854 5.6945 5.7379 5.7379
5.7379 5.7481 5.7550 5.7550 5.7550 5.7555 5.7555 5.7555
5.7596 5.8813 5.8813 5.8813 5.8942 5.8942 5.9774 5.9774
5.9774 5.9921 5.9921 5.9921 5.9956 6.0038 6.0038 6.0038
6.0104 6.0104 6.0648 6.0648 6.0703 6.0991 6.0991 6.0991
6.1268 6.1268 6.1268 6.1349 6.1349 6.1387 6.1414 6.1414
6.1414 6.1421 6.1421 6.1421 6.1469 6.1469 6.1469 6.1516
6.1516 6.1516 6.2518 6.3926 6.3926 6.3926 6.3928 6.3928
6.3928 6.8810 6.8810 6.8810 7.0429 7.0429 7.1123 7.1123
7.1123 7.1257 7.1257 7.1257 7.1263 7.1263 7.1263 7.1326
7.1326 7.1326 7.1334 7.1374 7.1374 7.1424 7.1482 7.1482
7.1482 7.3686 7.3686 7.3686 7.5391 7.5391 7.5391 7.5396
7.5396 7.5396 7.5509 7.5509 7.5509 7.7718 7.7718 7.7823
7.7823 7.7823 7.9756 7.9756 7.9756 7.9862 7.9901 7.9901
7.9901 8.0123 8.0123 8.0123 8.0203 8.0203 8.0309 8.0309
8.0309 8.2957 8.2957 8.2957 8.4343 8.4343 8.5109 8.5109
8.5109 8.5127 8.5127 8.5127 8.5201 8.5201 8.5274 8.5274
8.5274 9.0405 9.0405 9.0405 9.2443 9.2443 10.2231 10.2231
10.2231 10.9741 11.7626 11.7626 11.7626 11.8846 11.8846 11.8846
11.9108 12.1754 12.1836 12.1836 12.1836 12.1957 12.1957 12.1957
12.2599 12.5101 12.5101 12.5216 12.7856 12.7856 12.7856 12.7871
12.7952 12.7952 12.7996 12.7996 12.7996 12.8019 12.8019 12.8019
12.8063 12.8063 12.8063 12.8070 12.8070 12.8070 12.8283 12.8283
12.8283 12.8303 12.8307 12.8307 12.8634 12.8634 12.9126 12.9126
12.9126 12.9833 13.4972 13.4972 13.4972 13.5029 13.5155 13.5155
13.5263 13.5263 13.5263 13.5292 13.5292 13.5292 13.5441 13.5441
13.5532 13.5532 13.5532 13.8327 14.5350 14.5350 14.5350 14.6127
14.6127 14.6127 14.8365 14.8365 14.8365 14.9357 14.9357 14.9357
15.0081 15.0081 15.0081 15.0187 15.0187 15.0187 15.0188 15.0293
15.0293 15.0293 15.0322 15.0322 15.0322 15.0411 15.0411 15.0444
15.0444 15.0959 15.0959 15.0959 15.1750 15.2695 15.2695 15.2695
15.2845 15.2845 15.4220 15.4220 15.4220 15.4395 15.4395 15.4408
15.4408 15.4408 15.5470 15.5471 15.5471 15.5471 15.5512 15.5512
15.5581 15.5581 15.5581 15.5645 15.5645 15.5645 15.5721 15.5721
15.5993 15.5993 15.5993 15.6766 15.6766 15.6766 15.6979 15.6979
15.6979 15.7219 15.7219 15.7505 15.7505 15.7505 16.0055 16.0663
16.0850 16.0850 16.0850 16.1236 16.1236 16.1236 16.1856 16.2471
16.2471 16.2472 16.2531 16.2531 16.2552 16.2552 16.2552 16.2933
16.2933 16.2933 16.3513 16.3513
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 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 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 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 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 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 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 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6672 0.6672
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------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
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occupation numbers
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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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 -0.0007 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000
the Fermi energy is 10.2781 ev
! total energy = -26824.08874671 Ry
Harris-Foulkes estimate = -26824.08874682 Ry
estimated scf accuracy < 0.00000043 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.24 Bohr mag/cell
convergence has been achieved in 15 iterations
Using ACE for calculation of exact exchange
EXX grid: 84752 G-vectors FFT dimensions: ( 80, 80, 80)
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 36105.4 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 5.5
total cpu time spent up to now is 37476.4 secs
total energy = -26824.69722796 Ry
Harris-Foulkes estimate = -26824.74305745 Ry
estimated scf accuracy < 0.06719586 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.39 Bohr mag/cell
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.05E-06, avg # of iterations = 2.0
total cpu time spent up to now is 38023.6 secs
total energy = -26824.71122374 Ry
Harris-Foulkes estimate = -26824.72467339 Ry
estimated scf accuracy < 0.02051646 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.43 Bohr mag/cell
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-06, avg # of iterations = 3.0
total cpu time spent up to now is 38579.0 secs
total energy = -26824.71393128 Ry
Harris-Foulkes estimate = -26824.72001205 Ry
estimated scf accuracy < 0.01481415 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.39 Bohr mag/cell
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.92E-07, avg # of iterations = 3.0
total cpu time spent up to now is 39023.1 secs
total energy = -26824.71707122 Ry
Harris-Foulkes estimate = -26824.71838616 Ry
estimated scf accuracy < 0.00459644 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.44 Bohr mag/cell
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.77E-07, avg # of iterations = 2.5
total cpu time spent up to now is 39435.9 secs
total energy = -26824.71765953 Ry
Harris-Foulkes estimate = -26824.71768363 Ry
estimated scf accuracy < 0.00004484 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.42 Bohr mag/cell
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.70E-09, avg # of iterations = 3.0
total cpu time spent up to now is 39971.1 secs
total energy = -26824.71767276 Ry
Harris-Foulkes estimate = -26824.71768548 Ry
estimated scf accuracy < 0.00003042 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.42 Bohr mag/cell
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-09, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 3.0826 magn: -0.0239 constr: 0.0000
atom: 2 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 3 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 4 charge: 3.0661 magn: -0.0000 constr: 0.0000
atom: 5 charge: 3.0660 magn: -0.0000 constr: 0.0000
atom: 6 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 7 charge: 3.0659 magn: -0.0000 constr: 0.0000
atom: 8 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 9 charge: 3.0826 magn: -0.0239 constr: 0.0000
atom: 10 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 11 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 12 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 13 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 14 charge: 3.0659 magn: -0.0000 constr: 0.0000
atom: 15 charge: 3.0826 magn: -0.0239 constr: 0.0000
atom: 16 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 17 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 18 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 19 charge: 3.0826 magn: -0.0239 constr: 0.0000
atom: 20 charge: 3.0659 magn: -0.0000 constr: 0.0000
atom: 21 charge: 3.0660 magn: -0.0005 constr: 0.0000
atom: 22 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 23 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 24 charge: 3.0661 magn: -0.0000 constr: 0.0000
atom: 25 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 26 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 27 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 28 charge: 3.0660 magn: -0.0005 constr: 0.0000
atom: 29 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 30 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 31 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 32 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 33 charge: 3.0660 magn: -0.0005 constr: 0.0000
atom: 34 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 35 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 36 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 37 charge: 3.0659 magn: -0.0000 constr: 0.0000
atom: 38 charge: 3.0660 magn: -0.0000 constr: 0.0000
atom: 39 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 40 charge: 3.0660 magn: -0.0000 constr: 0.0000
atom: 41 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 42 charge: 3.0659 magn: -0.0000 constr: 0.0000
atom: 43 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 44 charge: 3.0661 magn: -0.0000 constr: 0.0000
atom: 45 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 46 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 47 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 48 charge: 3.0661 magn: -0.0000 constr: 0.0000
atom: 49 charge: 3.0659 magn: -0.0000 constr: 0.0000
atom: 50 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 51 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 52 charge: 3.0620 magn: 0.0004 constr: 0.0000
atom: 53 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 54 charge: 3.0660 magn: -0.0000 constr: 0.0000
atom: 55 charge: 3.0659 magn: -0.0000 constr: 0.0000
atom: 56 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 57 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 58 charge: 3.0660 magn: -0.0005 constr: 0.0000
atom: 59 charge: 3.0659 magn: -0.0000 constr: 0.0000
atom: 60 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 61 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 62 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 63 charge: 3.0663 magn: -0.0000 constr: 0.0000
atom: 64 charge: 3.0648 magn: -0.0000 constr: 0.0000
atom: 65 charge: 13.9069 magn: 3.1216 constr: 0.0000
atom: 66 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 67 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 68 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 69 charge: 18.2175 magn: 0.0000 constr: 0.0000
atom: 70 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 71 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 72 charge: 18.2212 magn: 0.0001 constr: 0.0000
atom: 73 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 74 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 75 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 76 charge: 18.2212 magn: 0.0001 constr: 0.0000
atom: 77 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 78 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 79 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 80 charge: 18.2212 magn: 0.0001 constr: 0.0000
atom: 81 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 82 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 83 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 84 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 85 charge: 18.2210 magn: -0.0000 constr: 0.0000
atom: 86 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 87 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 88 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 89 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 90 charge: 18.2175 magn: 0.0000 constr: 0.0000
atom: 91 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 92 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 93 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 94 charge: 18.2175 magn: 0.0000 constr: 0.0000
atom: 95 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 96 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 97 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 98 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 99 charge: 18.2175 magn: 0.0000 constr: 0.0000
atom: 100 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 101 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 102 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 103 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 104 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 105 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 106 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 107 charge: 18.2211 magn: -0.0001 constr: 0.0000
atom: 108 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 109 charge: 18.2212 magn: 0.0001 constr: 0.0000
atom: 110 charge: 18.2212 magn: 0.0001 constr: 0.0000
atom: 111 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 112 charge: 18.2201 magn: -0.0000 constr: 0.0000
atom: 113 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 114 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 115 charge: 18.2212 magn: 0.0001 constr: 0.0000
atom: 116 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 117 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 118 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 119 charge: 18.2175 magn: 0.0000 constr: 0.0000
atom: 120 charge: 18.2211 magn: 0.0000 constr: 0.0000
atom: 121 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 122 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 123 charge: 18.2175 magn: 0.0000 constr: 0.0000
atom: 124 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 125 charge: 18.2148 magn: 0.0064 constr: 0.0000
atom: 126 charge: 18.2204 magn: -0.0001 constr: 0.0000
atom: 127 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 128 charge: 18.2148 magn: 0.0064 constr: 0.0000
total cpu time spent up to now is 40389.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
*********-123.6243-123.6236-123.6194-123.6193-123.6193-123.6193-123.6193
-123.6193-123.6193-123.6186-123.6186-123.6186-123.6186-123.6186-123.6186
-123.6181-123.6181-123.6181-123.6176-123.6176-123.6166-123.6166-123.6166
-123.6166-123.6166-123.6166-123.6161-123.6161-123.6161-123.6161-123.6161
-123.6161-123.6158-123.6132-123.6132-123.6132-123.6132-123.6132-123.6132
-123.6127-123.6127-123.6127-123.6127-123.6127-123.6127-123.6086-123.6075
-123.6075-123.6075-123.6070-123.6070-123.6024-123.6024-123.6024-123.6024
-123.6024-123.6024-123.6018-123.6018-123.6018-123.6018-123.6018-123.6018
-75.9564 -75.9564 -75.9564 -75.9557 -75.9557 -75.9557 -75.9514 -75.9514
-75.9514 -75.9514 -75.9514 -75.9514 -75.9511 -75.9511 -75.9511 -75.9511
-75.9511 -75.9511 -75.9511 -75.9511 -75.9510 -75.9510 -75.9510 -75.9510
-75.9510 -75.9510 -75.9509 -75.9509 -75.9509 -75.9509 -75.9508 -75.9508
-75.9508 -75.9508 -75.9508 -75.9508 -75.9508 -75.9506 -75.9506 -75.9506
-75.9505 -75.9505 -75.9505 -75.9504 -75.9504 -75.9504 -75.9504 -75.9504
-75.9504 -75.9501 -75.9501 -75.9495 -75.9495 -75.9495 -75.9493 -75.9492
-75.9492 -75.9489 -75.9489 -75.9488 -75.9488 -75.9488 -75.9488 -75.9487
-75.9487 -75.9487 -75.9487 -75.9487 -75.9486 -75.9486 -75.9486 -75.9486
-75.9485 -75.9485 -75.9485 -75.9485 -75.9485 -75.9485 -75.9484 -75.9484
-75.9484 -75.9484 -75.9483 -75.9483 -75.9483 -75.9483 -75.9483 -75.9483
-75.9483 -75.9483 -75.9482 -75.9482 -75.9482 -75.9481 -75.9481 -75.9481
-75.9478 -75.9478 -75.9478 -75.9457 -75.9457 -75.9457 -75.9456 -75.9456
-75.9456 -75.9453 -75.9453 -75.9453 -75.9453 -75.9453 -75.9453 -75.9451
-75.9451 -75.9450 -75.9450 -75.9450 -75.9449 -75.9449 -75.9449 -75.9449
-75.9448 -75.9448 -75.9448 -75.9446 -75.9446 -75.9446 -75.9446 -75.9446
-75.9446 -75.9445 -75.9445 -75.9445 -75.9444 -75.9444 -75.9444 -75.9403
-75.9403 -75.9403 -75.9403 -75.9399 -75.9399 -75.9399 -75.9398 -75.9398
-75.9398 -75.9397 -75.9396 -75.9394 -75.9394 -75.9394 -75.9390 -75.9390
-75.9390 -75.9331 -75.9331 -75.9331 -75.9331 -75.9331 -75.9330 -75.9330
-75.9330 -75.9330 -75.9330 -75.9330 -75.9330 -75.9323 -75.9323 -75.9322
-75.9322 -75.9322 -75.9321 -75.9317 -75.9317 -75.9317 -75.9316 -75.9316
-75.9316 -75.9306 -75.9306 -75.9306 -75.9306 -75.9306 -75.9306 -75.9303
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------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
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-75.9288 -75.9288 -75.9287 -75.9287 -75.9287 -72.2733 -39.7096 -39.7096
-39.7096 -6.9497 -6.4493 -6.4380 -6.4380 -6.4380 -6.4317 -6.4317
-6.4317 -6.4225 -6.2642 -6.2620 -6.2620 -6.2582 -6.2582 -6.2582
-5.8451 -5.8421 -5.8421 -5.8421 -5.8406 -5.8406 -5.8405 -5.8394
-5.8394 -5.8369 -5.8369 -5.8369 -5.7934 -5.7934 -5.7934 -5.7915
-5.6397 -5.6397 -5.6397 -5.6321 -5.6245 -5.6245 -5.6245 -5.6233
-5.6233 -5.6233 -5.6224 -5.6224 -5.6215 -5.6215 -5.6215 -5.6215
-5.6215 -5.6214 -5.6214 -5.6214 -5.6160 -5.5936 -5.5936 -5.5936
-5.4094 -5.4094 -5.4094 -5.4051 -5.4051 -5.4050 -5.3911 -5.3911
-5.3911 -0.1824 -0.1824 -0.1824 -0.1728 -0.1725 -0.1725 -0.1702
-0.1702 -0.1702 -0.1210 -0.1210 -0.1210 -0.1171 -0.1171 -0.1165
-0.1165 -0.1165 -0.1150 -0.1150 -0.1146 -0.1132 -0.1132 -0.1132
-0.1116 -0.1116 -0.1068 -0.1068 -0.1068 -0.0894 -0.0866 -0.0866
-0.0866 -0.0811 -0.0784 -0.0784 -0.0784 -0.0738 -0.0738 -0.0728
-0.0728 -0.0728 -0.0722 -0.0722 -0.0722 -0.0703 -0.0699 -0.0699
-0.0687 -0.0687 -0.0687 -0.0678 -0.0678 -0.0678 -0.0666 -0.0666
-0.0666 -0.0662 -0.0662 -0.0662 -0.0649 -0.0649 -0.0649 -0.0630
-0.0630 -0.0630 -0.0593 -0.0592 -0.0592 -0.0537 -0.0537 -0.0537
-0.0521 -0.0521 -0.0521 -0.0458 -0.0458 -0.0458 -0.0431 -0.0429
-0.0429 -0.0379 -0.0379 -0.0379 -0.0366 -0.0366 -0.0366 -0.0343
-0.0343 -0.0343 -0.0308 -0.0308 -0.0308 -0.0301 -0.0291 -0.0291
-0.0265 -0.0265 -0.0265 -0.0254 -0.0254 -0.0254 -0.0246 -0.0246
-0.0246 -0.0234 0.0092 0.0092 0.0131 0.0131 0.0131 0.0340
0.0360 0.0360 0.0360 0.0362 0.0362 0.0362 0.0362 0.0362
0.0362 0.0374 0.0374 0.0394 0.0394 0.0394 0.0467 0.0482
0.0482 0.0482 0.0607 0.0607 0.0695 0.0695 0.0695 0.0754
0.0754 0.0754 0.1188 0.1188 0.1188 0.1451 0.1451 0.1451
0.1482 0.1482 0.1482 0.1529 0.1529 0.1536 0.1536 0.1536
0.1537 0.1558 0.1558 0.1558 0.1569 0.1569 0.1569 0.1573
0.1573 0.1573 0.1592 0.1592 0.1606 0.1606 0.1606 0.1608
0.1610 0.1610 0.1610 0.1663 0.1663 0.1663 0.1717 0.1717
0.1717 0.1766 0.1839 0.1839 0.2303 0.2303 0.2303 0.2405
0.2432 0.2433 0.2485 0.2485 0.2485 0.2497 0.2497 0.2498
0.2510 0.2510 0.2510 0.2539 0.2539 0.2553 0.2659 0.2659
0.2659 0.2671 0.2671 0.2671 0.2682 0.2683 0.2683 0.2683
0.2736 0.2736 0.2770 0.2770 0.2799 0.2799 0.2814 0.2814
0.2814 0.2816 0.2816 0.2816 0.2858 0.2858 0.2858 0.2858
0.2858 0.2858 0.2983 0.2983 0.3030 0.3030 0.3030 0.3047
0.3047 0.3047 0.3103 0.3103 0.3104 0.3109 0.3109 0.3120
0.3120 0.3141 0.3144 0.3144 0.3144 0.3153 0.3153 0.3153
0.3166 0.3184 0.3184 0.3193 0.3193 0.3193 0.3208 0.3208
0.3208 0.3229 0.3229 0.3229 0.3245 0.3282 0.3282 0.3283
0.3423 0.3423 0.3491 0.3600 0.3600 0.3600 0.3710 0.3710
0.3778 0.3778 0.3778 0.3788 0.3794 0.3794 0.3794 0.4610
0.4610 0.4610 0.5245 0.5245 0.5245 0.5245 0.5245 0.5251
0.5259 0.5259 0.5259 0.5279 0.5279 0.5279 0.5281 0.5281
0.5281 0.5285 0.5285 0.5315 0.5315 0.5315 0.5320 0.5345
0.5345 0.5345 0.5423 0.5814 0.5814 0.5814 0.7517 0.7517
0.7517 0.7760 0.7760 0.7760 1.8559 1.8559 1.8559 1.8817
2.5259 2.5259 2.5456 2.6841 2.6841 2.6841 2.6937 2.6937
2.6956 2.6956 2.6956 2.6984 2.7258 2.7258 2.7288 2.7393
2.7393 2.7393 2.7400 2.7400 2.7400 2.7433 2.7433 2.7433
2.7528 2.7528 2.7600 2.7600 2.7600 2.7770 2.7770 2.7770
3.0544 3.3221 3.3221 3.3221 3.3890 3.3890 3.3917 3.3917
3.3917 3.4014 3.4014 3.4015 3.7126 4.7104 4.7104 4.7104
4.7521 4.7521 4.7901 4.7924 4.7924 4.7924 4.8321 4.8365
4.8365 4.8365 4.8722 4.9456 4.9456 4.9456 4.9614 4.9614
4.9614 5.0695 5.0695 5.0695 5.0976 5.0976 5.1467 5.1467
5.1467 5.1498 5.1498 5.1510 5.1537 5.1537 5.1537 5.1566
5.1566 5.1566 5.2331 5.2444 5.2444 5.2791 5.2791 5.2791
5.3040 5.3040 5.3040 5.3085 5.3085 5.3110 5.3156 5.3156
5.3156 5.3184 5.3184 5.3184 5.3363 5.3363 5.3363 5.3417
5.3417 5.3417 5.5490 5.6110 5.6110 5.6110 5.6202 5.6202
5.6202 6.3117 6.3117 6.3117 6.3587 6.3587 6.3846 6.3846
6.3846 6.3914 6.3914 6.3914 6.3988 6.3994 6.3994 6.3994
6.4020 6.4020 6.4020 6.4080 6.4080 6.4099 6.4247 6.4247
6.4247 6.7509 6.7509 6.7509 6.8382 6.8382 6.8382 6.8475
6.8475 6.8475 6.8514 6.8514 6.8514 7.2072 7.2072 7.2072
7.2438 7.2439 7.3093 7.3093 7.3093 7.3186 7.3278 7.3278
7.3278 7.3515 7.3515 7.3515 7.3685 7.3685 7.3738 7.3738
7.3738 7.7498 7.7498 7.7498 7.8726 7.8726 7.8864 7.8864
7.8864 7.8883 7.8883 7.8883 7.8938 7.8938 7.9050 7.9050
7.9050 8.4992 8.4992 8.4992 11.3775 11.8930 11.8930 11.8930
12.2309 12.2309 12.2309 12.2975 12.3473 12.3473 12.5871 12.5941
12.5941 12.5941 12.6074 12.6074 12.6074 12.6858 12.8463 12.8463
12.8463 12.8485 12.8980 12.8980 13.1072 13.1072 13.1072 13.1088
13.1195 13.1195 13.1232 13.1232 13.1232 13.1259 13.1259 13.1259
13.1303 13.1303 13.1303 13.1321 13.1321 13.1321 13.1547 13.1681
13.1681 13.1693 13.1693 13.1693 13.3379 13.6412 13.6412 13.7346
13.7346 13.7346 13.9457 13.9457 13.9457 13.9508 13.9758 13.9758
13.9854 13.9854 13.9854 13.9890 13.9890 13.9890 14.1385 14.1385
14.1385 14.3396 14.5125 14.5125 14.8685 14.8685 14.8685 15.0497
15.0497 15.0497 15.3293 15.3293 15.3293 15.4562 15.4562 15.4562
15.5325 15.5325 15.5325 15.5369 15.5369 15.5369 15.5372 15.5491
15.5491 15.5491 15.5543 15.5543 15.5543 15.5650 15.5650 15.6100
15.6100 15.7427 15.7427 15.7427 15.7591 15.8959 15.8959 15.8959
15.9212 15.9212 15.9241 15.9241 15.9241 15.9438 15.9438 15.9438
15.9999 15.9999 16.0872 16.0872 16.0872 16.0889 16.0889 16.0889
16.0902 16.0902 16.0961 16.0961 16.0961 16.1130 16.1471 16.1471
16.1471 16.1639 16.1639 16.2117 16.2117 16.2117 16.2450 16.2450
16.2450 16.3115 16.3115 16.3115 16.4236 16.4236 16.5506 16.6153
16.6455 16.6455 16.6455 16.6605 16.6605 16.6605 16.6870 16.7298
16.7298 16.7306 16.7420 16.7420 16.7753 16.7753 16.7753 16.8796
16.8796 16.8796 16.9613 16.9613
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000
the Fermi energy is 9.8146 ev
! total energy = -26824.71767873 Ry
Harris-Foulkes estimate = -26824.71767914 Ry
estimated scf accuracy < 0.00000085 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.42 Bohr mag/cell
convergence has been achieved in 7 iterations
Using ACE for calculation of exact exchange
total energy = -26824.74460471 Ry
Harris-Foulkes estimate = -26824.74460511 Ry
est. exchange err (dexx) = 0.02692598 Ry
- averaged Fock potential = 1122.81119615 Ry
+ Fock energy (ACE) = -562.09418626 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 68555.5 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-09, avg # of iterations = 4.0
total cpu time spent up to now is 69542.5 secs
total energy = -26824.74782468 Ry
Harris-Foulkes estimate = -26824.74867733 Ry
estimated scf accuracy < 0.00142343 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.47 Bohr mag/cell
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.57E-08, avg # of iterations = 2.5
total cpu time spent up to now is 70072.2 secs
total energy = -26824.74787020 Ry
Harris-Foulkes estimate = -26824.74836150 Ry
estimated scf accuracy < 0.00078346 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.46 Bohr mag/cell
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.72E-08, avg # of iterations = 3.5
total cpu time spent up to now is 70532.1 secs
total energy = -26824.74798397 Ry
Harris-Foulkes estimate = -26824.74843087 Ry
estimated scf accuracy < 0.00152260 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.48 Bohr mag/cell
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.72E-08, avg # of iterations = 2.5
total cpu time spent up to now is 70956.4 secs
total energy = -26824.74819462 Ry
Harris-Foulkes estimate = -26824.74820016 Ry
estimated scf accuracy < 0.00001182 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.47 Bohr mag/cell
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.12E-10, avg # of iterations = 3.0
Magnetic moment per site:
atom: 1 charge: 3.0848 magn: -0.0286 constr: 0.0000
atom: 2 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 3 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 4 charge: 3.0679 magn: 0.0000 constr: 0.0000
atom: 5 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 6 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 7 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 8 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 9 charge: 3.0848 magn: -0.0286 constr: 0.0000
atom: 10 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 11 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 12 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 13 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 14 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 15 charge: 3.0848 magn: -0.0286 constr: 0.0000
atom: 16 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 17 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 18 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 19 charge: 3.0848 magn: -0.0286 constr: 0.0000
atom: 20 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 21 charge: 3.0677 magn: -0.0005 constr: 0.0000
atom: 22 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 23 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 24 charge: 3.0679 magn: 0.0000 constr: 0.0000
atom: 25 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 26 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 27 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 28 charge: 3.0677 magn: -0.0005 constr: 0.0000
atom: 29 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 30 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 31 charge: 3.0682 magn: -0.0002 constr: 0.0000
atom: 32 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 33 charge: 3.0677 magn: -0.0005 constr: 0.0000
atom: 34 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 35 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 36 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 37 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 38 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 39 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 40 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 41 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 42 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 43 charge: 3.0682 magn: -0.0002 constr: 0.0000
atom: 44 charge: 3.0679 magn: 0.0000 constr: 0.0000
atom: 45 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 46 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 47 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 48 charge: 3.0679 magn: 0.0000 constr: 0.0000
atom: 49 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 50 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 51 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 52 charge: 3.0637 magn: 0.0000 constr: 0.0000
atom: 53 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 54 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 55 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 56 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 57 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 58 charge: 3.0677 magn: -0.0005 constr: 0.0000
atom: 59 charge: 3.0676 magn: -0.0001 constr: 0.0000
atom: 60 charge: 3.0682 magn: -0.0002 constr: 0.0000
atom: 61 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 62 charge: 3.0682 magn: -0.0002 constr: 0.0000
atom: 63 charge: 3.0680 magn: -0.0000 constr: 0.0000
atom: 64 charge: 3.0666 magn: -0.0002 constr: 0.0000
atom: 65 charge: 13.9105 magn: 3.1692 constr: 0.0000
atom: 66 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 67 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 68 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 69 charge: 18.2172 magn: 0.0000 constr: 0.0000
atom: 70 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 71 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 72 charge: 18.2210 magn: 0.0001 constr: 0.0000
atom: 73 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 74 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 75 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 76 charge: 18.2210 magn: 0.0001 constr: 0.0000
atom: 77 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 78 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 79 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 80 charge: 18.2210 magn: 0.0001 constr: 0.0000
atom: 81 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 82 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 83 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 84 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 85 charge: 18.2206 magn: -0.0000 constr: 0.0000
atom: 86 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 87 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 88 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 89 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 90 charge: 18.2172 magn: 0.0000 constr: 0.0000
atom: 91 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 92 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 93 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 94 charge: 18.2172 magn: 0.0000 constr: 0.0000
atom: 95 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 96 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 97 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 98 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 99 charge: 18.2172 magn: 0.0000 constr: 0.0000
atom: 100 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 101 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 102 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 103 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 104 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 105 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 106 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 107 charge: 18.2207 magn: -0.0001 constr: 0.0000
atom: 108 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 109 charge: 18.2210 magn: 0.0001 constr: 0.0000
atom: 110 charge: 18.2210 magn: 0.0001 constr: 0.0000
atom: 111 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 112 charge: 18.2199 magn: 0.0000 constr: 0.0000
atom: 113 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 114 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 115 charge: 18.2210 magn: 0.0001 constr: 0.0000
atom: 116 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 117 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 118 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 119 charge: 18.2172 magn: 0.0000 constr: 0.0000
atom: 120 charge: 18.2208 magn: 0.0000 constr: 0.0000
atom: 121 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 122 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 123 charge: 18.2172 magn: 0.0000 constr: 0.0000
atom: 124 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 125 charge: 18.2145 magn: 0.0061 constr: 0.0000
atom: 126 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 127 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 128 charge: 18.2145 magn: 0.0061 constr: 0.0000
total cpu time spent up to now is 71497.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
*********-123.5887-123.5871-123.5847-123.5845-123.5845-123.5845-123.5845
-123.5844-123.5844-123.5838-123.5838-123.5838-123.5838-123.5838-123.5838
-123.5835-123.5835-123.5835-123.5833-123.5830-123.5830-123.5826-123.5826
-123.5826-123.5826-123.5826-123.5826-123.5822-123.5822-123.5822-123.5822
-123.5822-123.5822-123.5781-123.5781-123.5781-123.5781-123.5781-123.5781
-123.5777-123.5777-123.5777-123.5777-123.5776-123.5776-123.5752-123.5743
-123.5743-123.5743-123.5739-123.5739-123.5699-123.5699-123.5699-123.5699
-123.5699-123.5699-123.5693-123.5693-123.5693-123.5693-123.5693-123.5693
-75.9429 -75.9429 -75.9429 -75.9414 -75.9414 -75.9414 -75.9388 -75.9388
-75.9388 -75.9388 -75.9388 -75.9387 -75.9384 -75.9384 -75.9384 -75.9384
-75.9384 -75.9384 -75.9383 -75.9383 -75.9383 -75.9383 -75.9383 -75.9383
-75.9383 -75.9383 -75.9383 -75.9382 -75.9382 -75.9382 -75.9382 -75.9382
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0.0353 0.0353 0.0353 0.0354 0.0354 0.0354 0.0358 0.0358
0.0358 0.0367 0.0367 0.0385 0.0385 0.0385 0.0437 0.0446
0.0446 0.0446 0.0546 0.0546 0.0677 0.0677 0.0677 0.0745
0.0745 0.0745 0.1164 0.1164 0.1164 0.1438 0.1438 0.1438
0.1467 0.1467 0.1467 0.1538 0.1538 0.1544 0.1544 0.1544
0.1544 0.1563 0.1564 0.1564 0.1569 0.1569 0.1569 0.1571
0.1571 0.1571 0.1590 0.1590 0.1590 0.1597 0.1597 0.1605
0.1605 0.1605 0.1606 0.1664 0.1664 0.1664 0.1692 0.1712
0.1712 0.1712 0.1821 0.1821 0.2293 0.2293 0.2293 0.2394
0.2412 0.2412 0.2480 0.2480 0.2480 0.2489 0.2497 0.2497
0.2504 0.2504 0.2504 0.2535 0.2535 0.2537 0.2641 0.2641
0.2641 0.2656 0.2656 0.2656 0.2666 0.2666 0.2666 0.2667
0.2714 0.2714 0.2766 0.2766 0.2795 0.2795 0.2803 0.2803
0.2803 0.2806 0.2806 0.2806 0.2833 0.2833 0.2833 0.2841
0.2841 0.2841 0.2965 0.2965 0.3012 0.3012 0.3012 0.3038
0.3038 0.3038 0.3085 0.3085 0.3085 0.3089 0.3089 0.3120
0.3120 0.3132 0.3134 0.3134 0.3134 0.3148 0.3148 0.3148
0.3154 0.3157 0.3157 0.3177 0.3177 0.3177 0.3183 0.3183
0.3183 0.3201 0.3201 0.3201 0.3221 0.3247 0.3247 0.3247
0.3411 0.3411 0.3464 0.3581 0.3581 0.3581 0.3701 0.3701
0.3752 0.3757 0.3757 0.3757 0.3774 0.3774 0.3774 0.4556
0.4556 0.4556 0.5222 0.5222 0.5235 0.5235 0.5235 0.5240
0.5258 0.5258 0.5258 0.5266 0.5266 0.5266 0.5266 0.5267
0.5267 0.5269 0.5269 0.5269 0.5298 0.5298 0.5298 0.5327
0.5327 0.5327 0.5389 0.5803 0.5803 0.5803 0.7480 0.7480
0.7480 0.7727 0.7727 0.7727 1.8607 1.8607 1.8607 1.8858
2.5215 2.5215 2.5552 2.6731 2.6731 2.6731 2.7015 2.7015
2.7104 2.7104 2.7104 2.7130 2.7249 2.7249 2.7414 2.7443
2.7443 2.7443 2.7509 2.7509 2.7509 2.7534 2.7534 2.7534
2.7550 2.7550 2.7604 2.7604 2.7604 2.7751 2.7751 2.7751
2.9780 3.2995 3.2995 3.2995 3.3917 3.3917 3.3917 3.3970
3.3970 3.4051 3.4051 3.4051 3.5670 4.5563 4.5563 4.5563
4.5615 4.5615 4.7899 4.7899 4.7899 4.7965 4.8255 4.8256
4.8256 4.8256 4.8543 4.9377 4.9377 4.9377 4.9602 4.9602
4.9602 4.9880 4.9880 4.9923 4.9923 4.9923 5.1369 5.1369
5.1369 5.1522 5.1522 5.1522 5.1526 5.1528 5.1528 5.1557
5.1557 5.1557 5.2181 5.2181 5.2183 5.2604 5.2604 5.2604
5.2993 5.2993 5.2993 5.3076 5.3076 5.3115 5.3137 5.3137
5.3137 5.3152 5.3152 5.3152 5.3210 5.3210 5.3210 5.3292
5.3292 5.3292 5.4115 5.5983 5.5983 5.5983 5.6024 5.6024
5.6024 6.0565 6.0565 6.0565 6.2339 6.2339 6.3751 6.3751
6.3751 6.3843 6.3843 6.3843 6.3846 6.3846 6.3846 6.3919
6.3919 6.3919 6.3921 6.3967 6.3967 6.4005 6.4108 6.4108
6.4108 6.6211 6.6211 6.6211 6.8297 6.8297 6.8297 6.8299
6.8299 6.8299 6.8411 6.8411 6.8411 6.9066 6.9066 7.0699
7.0699 7.0699 7.2985 7.2985 7.2985 7.3071 7.3142 7.3142
7.3142 7.3367 7.3367 7.3367 7.3411 7.3411 7.3601 7.3601
7.3601 7.6247 7.6247 7.6247 7.6994 7.6994 7.8734 7.8734
7.8734 7.8741 7.8741 7.8741 7.8801 7.8801 7.8903 7.8903
7.8903 8.2199 8.2199 8.4280 8.4280 8.4280 9.7251 9.7251
9.7252 11.4091 11.9722 11.9722 11.9722 12.2915 12.2915 12.2915
12.3214 12.6171 12.6246 12.6246 12.6246 12.6384 12.6384 12.6384
12.6890 12.8384 12.8384 12.8596 13.1218 13.1218 13.1218 13.1227
13.1312 13.1312 13.1356 13.1356 13.1356 13.1384 13.1384 13.1384
13.1432 13.1432 13.1432 13.1436 13.1436 13.1436 13.1644 13.1644
13.1699 13.1699 13.1699 13.1717 13.1908 13.1908 13.2524 13.2524
13.2524 13.3206 13.9590 13.9590 13.9590 13.9684 13.9715 13.9715
14.0007 14.0007 14.0007 14.0012 14.0012 14.0013 14.0156 14.0156
14.0271 14.0271 14.0271 14.2722 14.8689 14.8689 14.8689 14.9536
14.9536 14.9536 15.3360 15.3360 15.3360 15.4598 15.4598 15.4598
15.5349 15.5349 15.5349 15.5447 15.5461 15.5461 15.5461 15.5552
15.5552 15.5552 15.5606 15.5606 15.5606 15.5698 15.5698 15.5715
15.5715 15.6256 15.6256 15.6256 15.7607 15.9019 15.9019 15.9019
15.9190 15.9190 15.9247 15.9247 15.9247 15.9383 15.9383 15.9383
15.9553 15.9553 16.0870 16.0870 16.0870 16.0907 16.0907 16.0988
16.0988 16.0988 16.1050 16.1050 16.1050 16.1125 16.1125 16.1170
16.1383 16.1383 16.1383 16.2191 16.2191 16.2191 16.2409 16.2409
16.2409 16.2594 16.2594 16.2881 16.2881 16.2881 16.5430 16.6121
16.6340 16.6340 16.6340 16.6668 16.6668 16.6668 16.6871 16.7350
16.7350 16.7353 16.7442 16.7442 16.7481 16.7481 16.7481 16.8078
16.8078 16.8078 16.9698 16.9698
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 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 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 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 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 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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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 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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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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 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 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 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 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 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 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 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6667 0.6667
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------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
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2.7636 2.7636 2.7702 2.7702 2.7702 2.7872 2.7872 2.7872
3.0627 3.3325 3.3325 3.3325 3.3986 3.3986 3.4008 3.4008
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16.0151 16.0151 16.1010 16.1010 16.1010 16.1035 16.1035 16.1035
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16.8901 16.8901 16.9752 16.9752
occupation numbers
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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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000
the Fermi energy is 9.7800 ev
! total energy = -26824.74819543 Ry
Harris-Foulkes estimate = -26824.74819877 Ry
estimated scf accuracy < 0.00000388 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.47 Bohr mag/cell
convergence has been achieved in 5 iterations
Using ACE for calculation of exact exchange
total energy = -26824.74874515 Ry
Harris-Foulkes estimate = -26824.74874849 Ry
est. exchange err (dexx) = 0.00054972 Ry
- averaged Fock potential = 1124.35983105 Ry
+ Fock energy (ACE) = -562.26619451 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 99633.4 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.12E-10, avg # of iterations = 4.0
total cpu time spent up to now is 100606.1 secs
total energy = -26824.74881331 Ry
Harris-Foulkes estimate = -26824.74885877 Ry
estimated scf accuracy < 0.00006856 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.49 Bohr mag/cell
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 3.0
total cpu time spent up to now is 101156.1 secs
total energy = -26824.74881555 Ry
Harris-Foulkes estimate = -26824.74886447 Ry
estimated scf accuracy < 0.00009635 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.49 Bohr mag/cell
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 2.5
Magnetic moment per site:
atom: 1 charge: 3.0850 magn: -0.0299 constr: 0.0000
atom: 2 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 3 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 4 charge: 3.0680 magn: 0.0000 constr: 0.0000
atom: 5 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 6 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 7 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 8 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 9 charge: 3.0850 magn: -0.0299 constr: 0.0000
atom: 10 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 11 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 12 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 13 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 14 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 15 charge: 3.0850 magn: -0.0299 constr: 0.0000
atom: 16 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 17 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 18 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 19 charge: 3.0850 magn: -0.0299 constr: 0.0000
atom: 20 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 21 charge: 3.0682 magn: -0.0005 constr: 0.0000
atom: 22 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 23 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 24 charge: 3.0680 magn: 0.0000 constr: 0.0000
atom: 25 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 26 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 27 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 28 charge: 3.0682 magn: -0.0005 constr: 0.0000
atom: 29 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 30 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 31 charge: 3.0687 magn: -0.0002 constr: 0.0000
atom: 32 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 33 charge: 3.0682 magn: -0.0005 constr: 0.0000
atom: 34 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 35 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 36 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 37 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 38 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 39 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 40 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 41 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 42 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 43 charge: 3.0687 magn: -0.0002 constr: 0.0000
atom: 44 charge: 3.0680 magn: 0.0000 constr: 0.0000
atom: 45 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 46 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 47 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 48 charge: 3.0680 magn: 0.0000 constr: 0.0000
atom: 49 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 50 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 51 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 52 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 53 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 54 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 55 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 56 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 57 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 58 charge: 3.0682 magn: -0.0005 constr: 0.0000
atom: 59 charge: 3.0680 magn: -0.0001 constr: 0.0000
atom: 60 charge: 3.0687 magn: -0.0002 constr: 0.0000
atom: 61 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 62 charge: 3.0687 magn: -0.0002 constr: 0.0000
atom: 63 charge: 3.0683 magn: -0.0000 constr: 0.0000
atom: 64 charge: 3.0668 magn: -0.0002 constr: 0.0000
atom: 65 charge: 13.9113 magn: 3.1809 constr: 0.0000
atom: 66 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 67 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 68 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 69 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 70 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 71 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 72 charge: 18.2208 magn: 0.0001 constr: 0.0000
atom: 73 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 74 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 75 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 76 charge: 18.2208 magn: 0.0001 constr: 0.0000
atom: 77 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 78 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 79 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 80 charge: 18.2208 magn: 0.0001 constr: 0.0000
atom: 81 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 82 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 83 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 84 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 85 charge: 18.2207 magn: -0.0000 constr: 0.0000
atom: 86 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 87 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 88 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 89 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 90 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 91 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 92 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 93 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 94 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 95 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 96 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 97 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 98 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 99 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 100 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 101 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 102 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 103 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 104 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 105 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 106 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 107 charge: 18.2208 magn: -0.0001 constr: 0.0000
atom: 108 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 109 charge: 18.2208 magn: 0.0001 constr: 0.0000
atom: 110 charge: 18.2208 magn: 0.0001 constr: 0.0000
atom: 111 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 112 charge: 18.2195 magn: 0.0000 constr: 0.0000
atom: 113 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 114 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 115 charge: 18.2208 magn: 0.0001 constr: 0.0000
atom: 116 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 117 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 118 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 119 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 120 charge: 18.2206 magn: 0.0000 constr: 0.0000
atom: 121 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 122 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 123 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 124 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 125 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 126 charge: 18.2200 magn: -0.0001 constr: 0.0000
atom: 127 charge: 18.2203 magn: 0.0000 constr: 0.0000
atom: 128 charge: 18.2143 magn: 0.0061 constr: 0.0000
total cpu time spent up to now is 101605.2 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
*********-123.5904-123.5899-123.5830-123.5826-123.5826-123.5826-123.5826
-123.5826-123.5826-123.5821-123.5821-123.5820-123.5820-123.5820-123.5820
-123.5820-123.5820-123.5820-123.5815-123.5815-123.5773-123.5773-123.5773
-123.5773-123.5773-123.5773-123.5767-123.5767-123.5767-123.5767-123.5767
-123.5767-123.5764-123.5763-123.5763-123.5763-123.5763-123.5763-123.5761
-123.5761-123.5761-123.5761-123.5761-123.5761-123.5733-123.5693-123.5684
-123.5684-123.5684-123.5680-123.5680-123.5621-123.5621-123.5621-123.5621
-123.5621-123.5621-123.5615-123.5615-123.5615-123.5615-123.5615-123.5615
-75.9470 -75.9470 -75.9470 -75.9465 -75.9465 -75.9465 -75.9394 -75.9393
-75.9393 -75.9393 -75.9393 -75.9393 -75.9392 -75.9390 -75.9390 -75.9390
-75.9390 -75.9390 -75.9390 -75.9390 -75.9389 -75.9389 -75.9389 -75.9389
-75.9389 -75.9389 -75.9389 -75.9389 -75.9389 -75.9389 -75.9388 -75.9388
-75.9388 -75.9388 -75.9388 -75.9388 -75.9388 -75.9387 -75.9387 -75.9387
-75.9387 -75.9387 -75.9387 -75.9385 -75.9385 -75.9385 -75.9385 -75.9385
-75.9384 -75.9384 -75.9384 -75.9380 -75.9380 -75.9380 -75.9375 -75.9375
-75.9375 -75.9367 -75.9367 -75.9367 -75.9340 -75.9340 -75.9340 -75.9340
-75.9340 -75.9340 -75.9339 -75.9339 -75.9339 -75.9339 -75.9339 -75.9338
-75.9338 -75.9338 -75.9338 -75.9338 -75.9338 -75.9337 -75.9337 -75.9337
-75.9337 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336
-75.9336 -75.9335 -75.9335 -75.9335 -75.9335 -75.9335 -75.9335 -75.9335
-75.9334 -75.9334 -75.9334 -75.9334 -75.9334 -75.9334 -75.9331 -75.9331
-75.9331 -75.9331 -75.9331 -75.9331 -75.9330 -75.9330 -75.9329 -75.9329
-75.9329 -75.9327 -75.9327 -75.9327 -75.9327 -75.9327 -75.9327 -75.9327
-75.9326 -75.9326 -75.9326 -75.9326 -75.9325 -75.9325 -75.9325 -75.9325
-75.9325 -75.9324 -75.9324 -75.9324 -75.9300 -75.9300 -75.9300 -75.9258
-75.9257 -75.9256 -75.9256 -75.9253 -75.9253 -75.9253 -75.9253 -75.9253
-75.9253 -75.9251 -75.9251 -75.9249 -75.9249 -75.9249 -75.9246 -75.9246
-75.9246 -75.9172 -75.9172 -75.9172 -75.9171 -75.9171 -75.9171 -75.9171
-75.9171 -75.9171 -75.9171 -75.9171 -75.9171 -75.9165 -75.9165 -75.9165
-75.9165 -75.9165 -75.9164 -75.9160 -75.9160 -75.9160 -75.9159 -75.9159
-75.9159 -75.9153 -75.9153 -75.9153 -75.9153 -75.9153 -75.9153 -75.9150
-75.9150 -75.9150 -75.9150 -75.9149 -75.9149 -75.7999 -44.4919 -44.4919
-44.4919 -6.9419 -6.4397 -6.4275 -6.4275 -6.4275 -6.4228 -6.4211
-6.4211 -6.4211 -6.2621 -6.2512 -6.2512 -6.2480 -6.2480 -6.2480
-5.8409 -5.8320 -5.8320 -5.8320 -5.8302 -5.8302 -5.8302 -5.8290
-5.8290 -5.8273 -5.8273 -5.8273 -5.7859 -5.7846 -5.7846 -5.7846
-5.6314 -5.6314 -5.6314 -5.6244 -5.6153 -5.6153 -5.6153 -5.6146
-5.6146 -5.6146 -5.6134 -5.6134 -5.6124 -5.6115 -5.6115 -5.6113
-5.6113 -5.6113 -5.6111 -5.6111 -5.6111 -5.5830 -5.5830 -5.5830
-5.4015 -5.4015 -5.4015 -5.3953 -5.3953 -5.3953 -5.3812 -5.3812
-5.3812 -0.1820 -0.1820 -0.1820 -0.1717 -0.1702 -0.1702 -0.1674
-0.1674 -0.1674 -0.1219 -0.1219 -0.1219 -0.1172 -0.1172 -0.1168
-0.1168 -0.1168 -0.1126 -0.1126 -0.1126 -0.1122 -0.1122 -0.1113
-0.1113 -0.1111 -0.1067 -0.1067 -0.1067 -0.0878 -0.0848 -0.0848
-0.0848 -0.0804 -0.0772 -0.0772 -0.0772 -0.0732 -0.0732 -0.0722
-0.0722 -0.0722 -0.0718 -0.0718 -0.0718 -0.0702 -0.0702 -0.0698
-0.0680 -0.0680 -0.0680 -0.0668 -0.0668 -0.0668 -0.0651 -0.0651
-0.0651 -0.0648 -0.0648 -0.0648 -0.0635 -0.0635 -0.0635 -0.0630
-0.0630 -0.0630 -0.0584 -0.0579 -0.0579 -0.0541 -0.0541 -0.0541
-0.0525 -0.0525 -0.0525 -0.0476 -0.0463 -0.0463 -0.0463 -0.0430
-0.0430 -0.0386 -0.0386 -0.0386 -0.0372 -0.0372 -0.0372 -0.0351
-0.0351 -0.0351 -0.0325 -0.0325 -0.0325 -0.0311 -0.0297 -0.0297
-0.0268 -0.0268 -0.0268 -0.0258 -0.0258 -0.0258 -0.0250 -0.0250
-0.0250 -0.0225 0.0057 0.0057 0.0125 0.0125 0.0125 0.0323
0.0343 0.0343 0.0343 0.0348 0.0348 0.0348 0.0349 0.0349
0.0349 0.0364 0.0364 0.0395 0.0395 0.0395 0.0456 0.0456
0.0456 0.0459 0.0562 0.0562 0.0681 0.0681 0.0681 0.0746
0.0746 0.0746 0.1168 0.1168 0.1168 0.1439 0.1439 0.1439
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------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
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0.0751 0.0751 0.1185 0.1185 0.1185 0.1447 0.1447 0.1447
0.1484 0.1484 0.1484 0.1521 0.1521 0.1535 0.1535 0.1535
0.1539 0.1560 0.1560 0.1560 0.1571 0.1571 0.1571 0.1583
0.1583 0.1583 0.1609 0.1609 0.1611 0.1611 0.1611 0.1621
0.1621 0.1621 0.1621 0.1676 0.1676 0.1676 0.1728 0.1728
0.1728 0.1769 0.1847 0.1847 0.2294 0.2294 0.2294 0.2396
0.2427 0.2427 0.2478 0.2478 0.2482 0.2482 0.2482 0.2494
0.2503 0.2503 0.2503 0.2528 0.2528 0.2550 0.2649 0.2649
0.2649 0.2656 0.2656 0.2656 0.2667 0.2674 0.2674 0.2674
0.2734 0.2734 0.2745 0.2745 0.2789 0.2789 0.2795 0.2795
0.2795 0.2796 0.2796 0.2796 0.2852 0.2852 0.2852 0.2852
0.2852 0.2852 0.2977 0.2977 0.3026 0.3026 0.3026 0.3042
0.3042 0.3042 0.3090 0.3090 0.3092 0.3092 0.3092 0.3101
0.3101 0.3119 0.3123 0.3123 0.3123 0.3137 0.3137 0.3137
0.3153 0.3179 0.3179 0.3184 0.3184 0.3184 0.3199 0.3199
0.3199 0.3222 0.3222 0.3223 0.3236 0.3278 0.3278 0.3279
0.3415 0.3415 0.3487 0.3592 0.3592 0.3592 0.3704 0.3704
0.3771 0.3771 0.3771 0.3780 0.3789 0.3789 0.3789 0.4603
0.4603 0.4603 0.5226 0.5226 0.5226 0.5235 0.5235 0.5240
0.5245 0.5245 0.5245 0.5264 0.5264 0.5264 0.5278 0.5278
0.5278 0.5280 0.5280 0.5312 0.5314 0.5314 0.5314 0.5340
0.5340 0.5340 0.5416 0.5813 0.5813 0.5813 0.7487 0.7487
0.7487 0.7730 0.7730 0.7730 1.8702 1.8702 1.8702 1.8960
2.5392 2.5392 2.5590 2.6979 2.6979 2.6979 2.7128 2.7128
2.7142 2.7142 2.7142 2.7170 2.7388 2.7388 2.7403 2.7519
2.7519 2.7519 2.7531 2.7531 2.7531 2.7564 2.7564 2.7564
2.7657 2.7657 2.7725 2.7725 2.7725 2.7900 2.7900 2.7900
3.0650 3.3342 3.3342 3.3342 3.4000 3.4000 3.4023 3.4023
3.4023 3.4121 3.4121 3.4121 3.7137 4.7180 4.7180 4.7180
4.7468 4.7468 4.7962 4.7979 4.7979 4.7979 4.8262 4.8307
4.8307 4.8307 4.8769 4.9482 4.9482 4.9482 4.9644 4.9644
4.9644 5.0766 5.0766 5.0766 5.0988 5.0988 5.1467 5.1467
5.1467 5.1525 5.1543 5.1543 5.1543 5.1555 5.1555 5.1581
5.1581 5.1581 5.2356 5.2459 5.2459 5.2806 5.2806 5.2806
5.3031 5.3031 5.3031 5.3078 5.3078 5.3106 5.3158 5.3158
5.3158 5.3179 5.3179 5.3179 5.3349 5.3349 5.3349 5.3387
5.3387 5.3387 5.5376 5.6053 5.6053 5.6053 5.6148 5.6148
5.6148 6.3073 6.3073 6.3073 6.3523 6.3523 6.3751 6.3751
6.3751 6.3834 6.3834 6.3834 6.3905 6.3914 6.3914 6.3914
6.3931 6.3931 6.3931 6.3995 6.3995 6.4033 6.4161 6.4161
6.4161 6.7450 6.7451 6.7451 6.8282 6.8282 6.8282 6.8369
6.8369 6.8369 6.8416 6.8416 6.8416 7.2002 7.2002 7.2002
7.2340 7.2340 7.2970 7.2970 7.2970 7.3071 7.3150 7.3150
7.3150 7.3390 7.3390 7.3390 7.3561 7.3561 7.3605 7.3605
7.3605 7.7401 7.7401 7.7401 7.8591 7.8591 7.8705 7.8705
7.8705 7.8726 7.8726 7.8726 7.8792 7.8792 7.8902 7.8902
7.8902 8.4817 8.4817 8.4817 11.4256 11.9144 11.9144 11.9144
12.2674 12.2674 12.2674 12.3317 12.4078 12.4078 12.6227 12.6311
12.6311 12.6311 12.6435 12.6435 12.6435 12.7183 12.8678 12.9054
12.9054 12.9054 12.9200 12.9200 13.1252 13.1252 13.1252 13.1270
13.1379 13.1379 13.1410 13.1410 13.1410 13.1441 13.1441 13.1441
13.1483 13.1483 13.1483 13.1510 13.1510 13.1510 13.1760 13.1896
13.1896 13.1919 13.1919 13.1919 13.3567 13.6771 13.6771 13.8042
13.8042 13.8042 13.9670 13.9670 13.9670 13.9729 13.9992 13.9992
14.0098 14.0098 14.0098 14.0122 14.0122 14.0122 14.1918 14.1918
14.1918 14.3579 14.5697 14.5697 14.8720 14.8720 14.8720 15.0655
15.0655 15.0655 15.3499 15.3499 15.3499 15.4673 15.4673 15.4673
15.5434 15.5434 15.5434 15.5472 15.5472 15.5472 15.5473 15.5603
15.5603 15.5603 15.5645 15.5645 15.5645 15.5755 15.5755 15.6238
15.6238 15.7649 15.7649 15.7649 15.7732 15.9073 15.9073 15.9073
15.9363 15.9363 15.9432 15.9432 15.9432 15.9585 15.9585 15.9585
16.0172 16.0172 16.1025 16.1025 16.1025 16.1048 16.1048 16.1048
16.1063 16.1063 16.1122 16.1122 16.1122 16.1260 16.1608 16.1608
16.1609 16.1789 16.1789 16.2233 16.2233 16.2233 16.2566 16.2566
16.2566 16.3249 16.3249 16.3249 16.4416 16.4416 16.5621 16.6280
16.6572 16.6572 16.6572 16.6720 16.6720 16.6720 16.6957 16.7374
16.7374 16.7379 16.7492 16.7492 16.7818 16.7818 16.7818 16.8914
16.8915 16.8915 16.9771 16.9771
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 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 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 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 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
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 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 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 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000
the Fermi energy is 9.7767 ev
! total energy = -26824.74883535 Ry
Harris-Foulkes estimate = -26824.74884243 Ry
estimated scf accuracy < 0.00000776 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.49 Bohr mag/cell
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
total energy = -26824.74885299 Ry
Harris-Foulkes estimate = -26824.74886008 Ry
est. exchange err (dexx) = 0.00001764 Ry
- averaged Fock potential = 1124.55484422 Ry
+ Fock energy (ACE) = -562.28866736 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 129864.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 3.0
total cpu time spent up to now is 130586.0 secs
total energy = -26824.74880269 Ry
Harris-Foulkes estimate = -26824.74888049 Ry
estimated scf accuracy < 0.00009019 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.49 Bohr mag/cell
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.43E-09, avg # of iterations = 3.5
total cpu time spent up to now is 131155.7 secs
total energy = -26824.74876709 Ry
Harris-Foulkes estimate = -26824.74897087 Ry
estimated scf accuracy < 0.00061020 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.49 Bohr mag/cell
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.43E-09, avg # of iterations = 3.5
total cpu time spent up to now is 131637.7 secs
total energy = -26824.74885924 Ry
Harris-Foulkes estimate = -26824.74886620 Ry
estimated scf accuracy < 0.00002006 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.49 Bohr mag/cell
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-09, avg # of iterations = 2.5
Magnetic moment per site:
atom: 1 charge: 3.0852 magn: -0.0303 constr: 0.0000
atom: 2 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 3 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 4 charge: 3.0682 magn: 0.0000 constr: 0.0000
atom: 5 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 6 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 7 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 8 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 9 charge: 3.0852 magn: -0.0303 constr: 0.0000
atom: 10 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 11 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 12 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 13 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 14 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 15 charge: 3.0852 magn: -0.0303 constr: 0.0000
atom: 16 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 17 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 18 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 19 charge: 3.0852 magn: -0.0303 constr: 0.0000
atom: 20 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 21 charge: 3.0682 magn: -0.0005 constr: 0.0000
atom: 22 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 23 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 24 charge: 3.0682 magn: 0.0000 constr: 0.0000
atom: 25 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 26 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 27 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 28 charge: 3.0682 magn: -0.0005 constr: 0.0000
atom: 29 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 30 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 31 charge: 3.0687 magn: -0.0002 constr: 0.0000
atom: 32 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 33 charge: 3.0682 magn: -0.0005 constr: 0.0000
atom: 34 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 35 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 36 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 37 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 38 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 39 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 40 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 41 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 42 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 43 charge: 3.0687 magn: -0.0002 constr: 0.0000
atom: 44 charge: 3.0682 magn: 0.0000 constr: 0.0000
atom: 45 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 46 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 47 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 48 charge: 3.0682 magn: 0.0000 constr: 0.0000
atom: 49 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 50 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 51 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 52 charge: 3.0641 magn: -0.0001 constr: 0.0000
atom: 53 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 54 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 55 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 56 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 57 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 58 charge: 3.0682 magn: -0.0005 constr: 0.0000
atom: 59 charge: 3.0681 magn: -0.0001 constr: 0.0000
atom: 60 charge: 3.0687 magn: -0.0002 constr: 0.0000
atom: 61 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 62 charge: 3.0687 magn: -0.0002 constr: 0.0000
atom: 63 charge: 3.0684 magn: -0.0000 constr: 0.0000
atom: 64 charge: 3.0670 magn: -0.0002 constr: 0.0000
atom: 65 charge: 13.9122 magn: 3.1846 constr: 0.0000
atom: 66 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 67 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 68 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 69 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 70 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 71 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 72 charge: 18.2209 magn: 0.0001 constr: 0.0000
atom: 73 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 74 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 75 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 76 charge: 18.2209 magn: 0.0001 constr: 0.0000
atom: 77 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 78 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 79 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 80 charge: 18.2209 magn: 0.0001 constr: 0.0000
atom: 81 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 82 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 83 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 84 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 85 charge: 18.2206 magn: -0.0000 constr: 0.0000
atom: 86 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 87 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 88 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 89 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 90 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 91 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 92 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 93 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 94 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 95 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 96 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 97 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 98 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 99 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 100 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 101 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 102 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 103 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 104 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 105 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 106 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 107 charge: 18.2206 magn: -0.0001 constr: 0.0000
atom: 108 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 109 charge: 18.2209 magn: 0.0001 constr: 0.0000
atom: 110 charge: 18.2209 magn: 0.0001 constr: 0.0000
atom: 111 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 112 charge: 18.2196 magn: 0.0000 constr: 0.0000
atom: 113 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 114 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 115 charge: 18.2209 magn: 0.0001 constr: 0.0000
atom: 116 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 117 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 118 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 119 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 120 charge: 18.2207 magn: 0.0000 constr: 0.0000
atom: 121 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 122 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 123 charge: 18.2171 magn: 0.0000 constr: 0.0000
atom: 124 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 125 charge: 18.2143 magn: 0.0061 constr: 0.0000
atom: 126 charge: 18.2199 magn: -0.0001 constr: 0.0000
atom: 127 charge: 18.2202 magn: 0.0000 constr: 0.0000
atom: 128 charge: 18.2143 magn: 0.0061 constr: 0.0000
total cpu time spent up to now is 132070.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
*********-123.5857-123.5847-123.5814-123.5811-123.5811-123.5811-123.5811
-123.5811-123.5811-123.5806-123.5805-123.5805-123.5805-123.5805-123.5805
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0.0353 0.0363 0.0363 0.0384 0.0384 0.0384 0.0442 0.0448
0.0448 0.0448 0.0550 0.0550 0.0677 0.0677 0.0677 0.0743
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0.1467 0.1467 0.1467 0.1532 0.1532 0.1540 0.1540 0.1540
0.1541 0.1560 0.1560 0.1560 0.1568 0.1568 0.1568 0.1569
0.1569 0.1569 0.1591 0.1591 0.1591 0.1598 0.1598 0.1605
0.1605 0.1605 0.1606 0.1664 0.1664 0.1664 0.1693 0.1713
0.1713 0.1713 0.1822 0.1822 0.2289 0.2289 0.2289 0.2390
0.2411 0.2411 0.2477 0.2477 0.2477 0.2485 0.2490 0.2490
0.2501 0.2501 0.2501 0.2529 0.2529 0.2535 0.2638 0.2638
0.2638 0.2652 0.2652 0.2652 0.2662 0.2663 0.2663 0.2663
0.2716 0.2716 0.2758 0.2758 0.2788 0.2788 0.2796 0.2796
0.2796 0.2800 0.2800 0.2800 0.2833 0.2833 0.2833 0.2839
0.2839 0.2839 0.2964 0.2964 0.3011 0.3011 0.3011 0.3034
0.3034 0.3034 0.3081 0.3081 0.3081 0.3087 0.3087 0.3110
0.3110 0.3125 0.3128 0.3128 0.3128 0.3140 0.3140 0.3140
0.3149 0.3157 0.3157 0.3173 0.3173 0.3173 0.3181 0.3181
0.3181 0.3201 0.3201 0.3201 0.3220 0.3249 0.3249 0.3249
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0.3749 0.3755 0.3755 0.3755 0.3772 0.3772 0.3772 0.4559
0.4559 0.4559 0.5220 0.5220 0.5229 0.5229 0.5229 0.5234
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0.5265 0.5267 0.5267 0.5267 0.5297 0.5297 0.5297 0.5326
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2.5240 2.5240 2.5573 2.6754 2.6754 2.6754 2.7045 2.7045
2.7133 2.7133 2.7133 2.7161 2.7273 2.7273 2.7429 2.7469
2.7469 2.7469 2.7526 2.7526 2.7526 2.7556 2.7556 2.7556
2.7571 2.7571 2.7624 2.7624 2.7624 2.7781 2.7781 2.7781
2.9820 3.3014 3.3014 3.3014 3.3938 3.3938 3.3938 3.3988
3.3988 3.4071 3.4071 3.4071 3.5708 4.5572 4.5572 4.5572
4.5627 4.5627 4.7912 4.7912 4.7912 4.7972 4.8250 4.8256
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5.2997 5.2997 5.2997 5.3077 5.3077 5.3116 5.3140 5.3140
5.3140 5.3155 5.3155 5.3155 5.3219 5.3219 5.3219 5.3297
5.3297 5.3297 5.4134 5.5986 5.5986 5.5986 5.6026 5.6026
5.6026 6.0546 6.0546 6.0546 6.2329 6.2329 6.3752 6.3752
6.3752 6.3840 6.3840 6.3840 6.3842 6.3842 6.3842 6.3913
6.3913 6.3914 6.3914 6.3962 6.3962 6.4004 6.4112 6.4112
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6.8295 6.8295 6.8406 6.8406 6.8406 6.9033 6.9033 7.0684
7.0684 7.0684 7.2978 7.2978 7.2978 7.3062 7.3136 7.3136
7.3136 7.3353 7.3353 7.3353 7.3398 7.3398 7.3596 7.3596
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7.8719 7.8728 7.8728 7.8728 7.8787 7.8787 7.8893 7.8893
7.8893 8.2142 8.2142 8.4257 8.4257 8.4257 9.7168 9.7168
9.7169 11.4147 11.9735 11.9735 11.9735 12.2956 12.2956 12.2956
12.3254 12.6214 12.6289 12.6289 12.6289 12.6430 12.6430 12.6430
12.6934 12.8403 12.8403 12.8617 13.1239 13.1239 13.1239 13.1248
13.1333 13.1333 13.1377 13.1377 13.1377 13.1403 13.1403 13.1403
13.1455 13.1455 13.1455 13.1457 13.1457 13.1457 13.1666 13.1666
13.1724 13.1724 13.1724 13.1743 13.1933 13.1933 13.2547 13.2547
13.2547 13.3227 13.9616 13.9616 13.9616 13.9711 13.9738 13.9738
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15.5361 15.5361 15.5361 15.5455 15.5469 15.5469 15.5469 15.5563
15.5563 15.5563 15.5616 15.5616 15.5616 15.5710 15.5710 15.5725
15.5725 15.6268 15.6268 15.6268 15.7622 15.9036 15.9036 15.9036
15.9206 15.9206 15.9263 15.9263 15.9263 15.9410 15.9410 15.9410
15.9577 15.9577 16.0892 16.0892 16.0892 16.0933 16.0933 16.1011
16.1011 16.1011 16.1076 16.1076 16.1076 16.1148 16.1148 16.1185
16.1409 16.1409 16.1409 16.2206 16.2206 16.2206 16.2425 16.2425
16.2425 16.2608 16.2608 16.2899 16.2899 16.2899 16.5446 16.6142
16.6358 16.6358 16.6358 16.6683 16.6683 16.6683 16.6882 16.7361
16.7361 16.7363 16.7454 16.7454 16.7492 16.7492 16.7492 16.8076
16.8076 16.8076 16.9722 16.9722
occupation numbers
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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 1.0000 1.0000 1.0000 1.0000 1.0000
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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 0.6668 0.6667
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------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 84752 PWs) bands (ev):
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0.2505 0.2505 0.2505 0.2533 0.2533 0.2546 0.2644 0.2644
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0.2721 0.2721 0.2759 0.2759 0.2789 0.2789 0.2801 0.2801
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2.5394 2.5394 2.5596 2.6981 2.6981 2.6981 2.7131 2.7131
2.7145 2.7145 2.7145 2.7170 2.7391 2.7391 2.7426 2.7529
2.7529 2.7529 2.7534 2.7534 2.7534 2.7567 2.7567 2.7567
2.7655 2.7655 2.7721 2.7721 2.7721 2.7893 2.7893 2.7893
3.0644 3.3343 3.3343 3.3343 3.4001 3.4001 3.4023 3.4023
3.4023 3.4120 3.4120 3.4120 3.7128 4.7177 4.7177 4.7177
4.7462 4.7462 4.7967 4.7980 4.7980 4.7980 4.8260 4.8306
4.8306 4.8306 4.8762 4.9482 4.9482 4.9482 4.9644 4.9644
4.9644 5.0765 5.0765 5.0765 5.0988 5.0988 5.1466 5.1466
5.1466 5.1523 5.1542 5.1542 5.1542 5.1554 5.1554 5.1580
5.1580 5.1580 5.2352 5.2452 5.2452 5.2801 5.2801 5.2801
5.3036 5.3036 5.3036 5.3086 5.3086 5.3110 5.3156 5.3156
5.3156 5.3184 5.3184 5.3184 5.3348 5.3348 5.3348 5.3377
5.3377 5.3377 5.5363 5.6051 5.6051 5.6051 5.6146 5.6146
5.6146 6.3068 6.3068 6.3068 6.3516 6.3516 6.3746 6.3746
6.3746 6.3838 6.3838 6.3838 6.3912 6.3917 6.3917 6.3917
6.3931 6.3932 6.3932 6.3998 6.3998 6.4022 6.4149 6.4149
6.4149 6.7448 6.7448 6.7448 6.8280 6.8280 6.8280 6.8366
6.8366 6.8366 6.8414 6.8414 6.8414 7.1994 7.1994 7.1994
7.2333 7.2333 7.2967 7.2967 7.2967 7.3068 7.3148 7.3148
7.3148 7.3398 7.3398 7.3398 7.3563 7.3563 7.3600 7.3600
7.3600 7.7391 7.7391 7.7391 7.8583 7.8583 7.8706 7.8706
7.8706 7.8732 7.8732 7.8732 7.8793 7.8793 7.8893 7.8893
7.8893 8.4814 8.4814 8.4814 11.4261 11.9146 11.9146 11.9146
12.2678 12.2678 12.2678 12.3322 12.4079 12.4079 12.6237 12.6318
12.6318 12.6318 12.6436 12.6436 12.6436 12.7184 12.8684 12.9061
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13.1384 13.1384 13.1419 13.1419 13.1419 13.1444 13.1444 13.1444
13.1487 13.1487 13.1487 13.1505 13.1505 13.1505 13.1764 13.1899
13.1899 13.1923 13.1923 13.1923 13.3569 13.6777 13.6777 13.8060
13.8060 13.8060 13.9673 13.9673 13.9673 13.9734 13.9993 13.9993
14.0101 14.0101 14.0101 14.0123 14.0123 14.0123 14.1938 14.1938
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15.5432 15.5432 15.5432 15.5480 15.5480 15.5480 15.5484 15.5599
15.5599 15.5599 15.5649 15.5649 15.5649 15.5758 15.5758 15.6235
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15.9366 15.9366 15.9432 15.9432 15.9432 15.9590 15.9590 15.9590
16.0175 16.0175 16.1032 16.1032 16.1032 16.1057 16.1057 16.1057
16.1062 16.1062 16.1120 16.1120 16.1120 16.1267 16.1609 16.1609
16.1609 16.1791 16.1791 16.2235 16.2235 16.2235 16.2566 16.2566
16.2566 16.3249 16.3249 16.3249 16.4417 16.4417 16.5624 16.6277
16.6570 16.6570 16.6570 16.6721 16.6721 16.6721 16.6960 16.7374
16.7374 16.7377 16.7493 16.7493 16.7815 16.7815 16.7815 16.8911
16.8911 16.8911 16.9774 16.9774
occupation numbers
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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 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 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 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 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 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000
the Fermi energy is 9.7716 ev
! total energy = -26824.74886244 Ry
Harris-Foulkes estimate = -26824.74886251 Ry
estimated scf accuracy < 0.00000010 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.49 Bohr mag/cell
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
!! total energy = -26824.74886368 Ry
Harris-Foulkes estimate = -26824.74886375 Ry
est. exchange err (dexx) = 0.00000124 Ry
- averaged Fock potential = 1124.58232765 Ry
+ Fock energy (ACE) = -562.29366154 Ry
EXX self-consistency reached
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.03831230 0.03831230 0.03831230
atom 2 type 2 force = -0.00039580 0.00039580 -0.00025219
atom 3 type 2 force = 0.00039580 -0.00039580 -0.00025219
atom 4 type 2 force = 0.00023774 -0.00023774 0.00023774
atom 5 type 2 force = 0.00026421 0.00012631 0.00012631
atom 6 type 2 force = 0.00013662 0.00013662 0.00026719
atom 7 type 2 force = 0.00012631 -0.00012631 -0.00026421
atom 8 type 2 force = 0.00039580 0.00039580 0.00025219
atom 9 type 2 force = 0.03831230 -0.03831230 -0.03831230
atom 10 type 2 force = 0.00028029 0.00135401 -0.00028029
atom 11 type 2 force = 0.00028029 -0.00028029 0.00135401
atom 12 type 2 force = 0.00039580 0.00025219 0.00039580
atom 13 type 2 force = -0.00028029 0.00028029 0.00135401
atom 14 type 2 force = -0.00012631 -0.00012631 0.00026421
atom 15 type 2 force = -0.03831230 0.03831230 -0.03831230
atom 16 type 2 force = 0.00025219 0.00039580 0.00039580
atom 17 type 2 force = 0.00135401 0.00028029 -0.00028029
atom 18 type 2 force = 0.00135401 -0.00028029 0.00028029
atom 19 type 2 force = -0.03831230 -0.03831230 0.03831230
atom 20 type 2 force = -0.00012631 0.00026421 -0.00012631
atom 21 type 2 force = -0.00012606 -0.00012606 -0.00012606
atom 22 type 2 force = -0.00039580 -0.00039580 0.00025219
atom 23 type 2 force = 0.00013662 -0.00013662 -0.00026719
atom 24 type 2 force = -0.00023774 0.00023774 0.00023774
atom 25 type 2 force = -0.00013662 0.00013662 -0.00026719
atom 26 type 2 force = -0.00135401 -0.00028029 -0.00028029
atom 27 type 2 force = -0.00039580 0.00025219 -0.00039580
atom 28 type 2 force = 0.00012606 0.00012606 -0.00012606
atom 29 type 2 force = -0.00013662 -0.00026719 0.00013662
atom 30 type 2 force = -0.00028029 -0.00135401 -0.00028029
atom 31 type 2 force = 0.00020450 0.00020450 -0.00020450
atom 32 type 2 force = -0.00026719 -0.00013662 0.00013662
atom 33 type 2 force = -0.00012606 0.00012606 0.00012606
atom 34 type 2 force = 0.00025219 -0.00039580 -0.00039580
atom 35 type 2 force = -0.00028029 -0.00028029 -0.00135401
atom 36 type 2 force = -0.00025219 0.00039580 -0.00039580
atom 37 type 2 force = -0.00012631 0.00012631 -0.00026421
atom 38 type 2 force = 0.00026421 -0.00012631 -0.00012631
atom 39 type 2 force = 0.00013662 -0.00026719 -0.00013662
atom 40 type 2 force = 0.00012631 -0.00026421 -0.00012631
atom 41 type 2 force = -0.00028029 0.00135401 0.00028029
atom 42 type 2 force = -0.00026421 0.00012631 -0.00012631
atom 43 type 2 force = -0.00020450 -0.00020450 -0.00020450
atom 44 type 2 force = 0.00023774 0.00023774 -0.00023774
atom 45 type 2 force = 0.00026719 -0.00013662 -0.00013662
atom 46 type 2 force = -0.00013662 0.00026719 -0.00013662
atom 47 type 2 force = -0.00135401 0.00028029 0.00028029
atom 48 type 2 force = -0.00023774 -0.00023774 -0.00023774
atom 49 type 2 force = -0.00026421 -0.00012631 0.00012631
atom 50 type 2 force = 0.00028029 -0.00135401 0.00028029
atom 51 type 2 force = -0.00013662 -0.00013662 0.00026719
atom 52 type 2 force = 0.00028029 0.00028029 -0.00135401
atom 53 type 2 force = 0.00026719 0.00013662 0.00013662
atom 54 type 2 force = -0.00012631 -0.00026421 0.00012631
atom 55 type 2 force = 0.00012631 0.00026421 0.00012631
atom 56 type 2 force = -0.00026719 0.00013662 -0.00013662
atom 57 type 2 force = -0.00025219 -0.00039580 0.00039580
atom 58 type 2 force = 0.00012606 -0.00012606 0.00012606
atom 59 type 2 force = 0.00012631 0.00012631 0.00026421
atom 60 type 2 force = 0.00020450 -0.00020450 0.00020450
atom 61 type 2 force = -0.00039580 -0.00025219 0.00039580
atom 62 type 2 force = -0.00020450 0.00020450 0.00020450
atom 63 type 2 force = 0.00013662 0.00026719 0.00013662
atom 64 type 2 force = 0.00039580 -0.00025219 -0.00039580
atom 65 type 3 force = 0.00000000 0.00000000 0.00000000
atom 66 type 1 force = 0.00099911 -0.00310141 -0.00099911
atom 67 type 1 force = -0.00310141 0.00099911 -0.00099911
atom 68 type 1 force = -0.00001316 -0.00005305 -0.00001316
atom 69 type 1 force = -0.00284459 0.00000000 0.00000000
atom 70 type 1 force = -0.00021227 -0.00021227 -0.00115930
atom 71 type 1 force = -0.00014024 -0.00063645 0.00063645
atom 72 type 1 force = 0.00000000 0.00000000 0.00022685
atom 73 type 1 force = 0.00310141 0.00099911 0.00099911
atom 74 type 1 force = 0.00021227 -0.00021227 0.00115930
atom 75 type 1 force = 0.00021227 0.00115930 -0.00021227
atom 76 type 1 force = -0.00000000 0.00022685 0.00000000
atom 77 type 1 force = 0.00115930 0.00021227 -0.00021227
atom 78 type 1 force = 0.00001316 0.00001316 -0.00005305
atom 79 type 1 force = 0.00099911 0.00310141 0.00099911
atom 80 type 1 force = 0.00022685 0.00000000 0.00000000
atom 81 type 1 force = -0.00021227 0.00021227 0.00115930
atom 82 type 1 force = -0.00021227 0.00115930 0.00021227
atom 83 type 1 force = 0.00099911 0.00099911 0.00310141
atom 84 type 1 force = 0.00001316 -0.00005305 0.00001316
atom 85 type 1 force = 0.00000000 0.00000000 0.00000000
atom 86 type 1 force = 0.00063645 0.00063645 0.00014024
atom 87 type 1 force = -0.00001316 0.00005305 0.00001316
atom 88 type 1 force = -0.00005305 -0.00001316 -0.00001316
atom 89 type 1 force = 0.00005305 -0.00001316 0.00001316
atom 90 type 1 force = 0.00284459 0.00000000 0.00000000
atom 91 type 1 force = 0.00063645 0.00014024 0.00063645
atom 92 type 1 force = 0.00021227 0.00021227 -0.00115930
atom 93 type 1 force = 0.00005305 0.00001316 -0.00001316
atom 94 type 1 force = -0.00000000 0.00284459 0.00000000
atom 95 type 1 force = -0.00063645 -0.00063645 0.00014024
atom 96 type 1 force = 0.00001316 0.00005305 -0.00001316
atom 97 type 1 force = -0.00115930 0.00021227 0.00021227
atom 98 type 1 force = 0.00014024 0.00063645 0.00063645
atom 99 type 1 force = 0.00000000 0.00000000 0.00284459
atom 100 type 1 force = -0.00099911 -0.00310141 0.00099911
atom 101 type 1 force = -0.00063645 -0.00014024 0.00063645
atom 102 type 1 force = -0.00005305 0.00001316 0.00001316
atom 103 type 1 force = -0.00001316 0.00001316 0.00005305
atom 104 type 1 force = -0.00014024 0.00063645 -0.00063645
atom 105 type 1 force = 0.00115930 -0.00021227 0.00021227
atom 106 type 1 force = 0.00063645 -0.00014024 -0.00063645
atom 107 type 1 force = 0.00000000 0.00000000 0.00000000
atom 108 type 1 force = -0.00001316 -0.00001316 -0.00005305
atom 109 type 1 force = -0.00022685 0.00000000 0.00000000
atom 110 type 1 force = 0.00000000 -0.00022685 0.00000000
atom 111 type 1 force = 0.00310141 -0.00099911 -0.00099911
atom 112 type 1 force = 0.00000000 0.00000000 0.00000000
atom 113 type 1 force = 0.00063645 -0.00063645 -0.00014024
atom 114 type 1 force = -0.00099911 0.00310141 -0.00099911
atom 115 type 1 force = 0.00000000 0.00000000 -0.00022685
atom 116 type 1 force = -0.00099911 -0.00099911 0.00310141
atom 117 type 1 force = -0.00115930 -0.00021227 -0.00021227
atom 118 type 1 force = -0.00063645 0.00063645 -0.00014024
atom 119 type 1 force = 0.00000000 -0.00284459 0.00000000
atom 120 type 1 force = 0.00001316 -0.00001316 0.00005305
atom 121 type 1 force = -0.00099911 0.00099911 -0.00310141
atom 122 type 1 force = 0.00021227 -0.00115930 0.00021227
atom 123 type 1 force = 0.00000000 0.00000000 -0.00284459
atom 124 type 1 force = -0.00063645 0.00014024 -0.00063645
atom 125 type 1 force = 0.00099911 -0.00099911 -0.00310141
atom 126 type 1 force = 0.00014024 -0.00063645 -0.00063645
atom 127 type 1 force = -0.00021227 -0.00115930 -0.00021227
atom 128 type 1 force = -0.00310141 -0.00099911 0.00099911
The non-local contrib. to forces
atom 1 type 2 force = 0.09206165 0.09206165 0.09206165
atom 2 type 2 force = 0.00080446 -0.00080446 0.00060574
atom 3 type 2 force = -0.00080446 0.00080446 0.00060574
atom 4 type 2 force = 0.00034343 -0.00034343 0.00034343
atom 5 type 2 force = 0.00006843 -0.00031831 -0.00031831
atom 6 type 2 force = -0.00048198 -0.00048198 0.00066592
atom 7 type 2 force = -0.00031831 0.00031831 -0.00006843
atom 8 type 2 force = -0.00080446 -0.00080446 -0.00060574
atom 9 type 2 force = 0.09206165 -0.09206165 -0.09206165
atom 10 type 2 force = 0.00108097 -0.00093121 -0.00108097
atom 11 type 2 force = 0.00108097 -0.00108097 -0.00093121
atom 12 type 2 force = -0.00080446 -0.00060574 -0.00080446
atom 13 type 2 force = -0.00108097 0.00108097 -0.00093121
atom 14 type 2 force = 0.00031831 0.00031831 0.00006843
atom 15 type 2 force = -0.09206165 0.09206165 -0.09206165
atom 16 type 2 force = -0.00060574 -0.00080446 -0.00080446
atom 17 type 2 force = -0.00093121 0.00108097 -0.00108097
atom 18 type 2 force = -0.00093121 -0.00108097 0.00108097
atom 19 type 2 force = -0.09206165 -0.09206165 0.09206165
atom 20 type 2 force = 0.00031831 0.00006843 0.00031831
atom 21 type 2 force = 0.00016937 0.00016937 0.00016937
atom 22 type 2 force = 0.00080446 0.00080446 -0.00060574
atom 23 type 2 force = -0.00048198 0.00048198 -0.00066592
atom 24 type 2 force = -0.00034343 0.00034343 0.00034343
atom 25 type 2 force = 0.00048198 -0.00048198 -0.00066592
atom 26 type 2 force = 0.00093121 -0.00108097 -0.00108097
atom 27 type 2 force = 0.00080446 -0.00060574 0.00080446
atom 28 type 2 force = -0.00016937 -0.00016937 0.00016937
atom 29 type 2 force = 0.00048198 -0.00066592 -0.00048198
atom 30 type 2 force = -0.00108097 0.00093121 -0.00108097
atom 31 type 2 force = 0.00015856 0.00015856 -0.00015856
atom 32 type 2 force = -0.00066592 0.00048198 -0.00048198
atom 33 type 2 force = 0.00016937 -0.00016937 -0.00016937
atom 34 type 2 force = -0.00060574 0.00080446 0.00080446
atom 35 type 2 force = -0.00108097 -0.00108097 0.00093121
atom 36 type 2 force = 0.00060574 -0.00080446 0.00080446
atom 37 type 2 force = 0.00031831 -0.00031831 -0.00006843
atom 38 type 2 force = 0.00006843 0.00031831 0.00031831
atom 39 type 2 force = -0.00048198 -0.00066592 0.00048198
atom 40 type 2 force = -0.00031831 -0.00006843 0.00031831
atom 41 type 2 force = -0.00108097 -0.00093121 0.00108097
atom 42 type 2 force = -0.00006843 -0.00031831 0.00031831
atom 43 type 2 force = -0.00015856 -0.00015856 -0.00015856
atom 44 type 2 force = 0.00034343 0.00034343 -0.00034343
atom 45 type 2 force = 0.00066592 0.00048198 0.00048198
atom 46 type 2 force = 0.00048198 0.00066592 0.00048198
atom 47 type 2 force = 0.00093121 0.00108097 0.00108097
atom 48 type 2 force = -0.00034343 -0.00034343 -0.00034343
atom 49 type 2 force = -0.00006843 0.00031831 -0.00031831
atom 50 type 2 force = 0.00108097 0.00093121 0.00108097
atom 51 type 2 force = 0.00048198 0.00048198 0.00066592
atom 52 type 2 force = 0.00108097 0.00108097 0.00093121
atom 53 type 2 force = 0.00066592 -0.00048198 -0.00048198
atom 54 type 2 force = 0.00031831 -0.00006843 -0.00031831
atom 55 type 2 force = -0.00031831 0.00006843 -0.00031831
atom 56 type 2 force = -0.00066592 -0.00048198 0.00048198
atom 57 type 2 force = 0.00060574 0.00080446 -0.00080446
atom 58 type 2 force = -0.00016937 0.00016937 -0.00016937
atom 59 type 2 force = -0.00031831 -0.00031831 0.00006843
atom 60 type 2 force = 0.00015856 -0.00015856 0.00015856
atom 61 type 2 force = 0.00080446 0.00060574 -0.00080446
atom 62 type 2 force = -0.00015856 0.00015856 0.00015856
atom 63 type 2 force = -0.00048198 0.00066592 -0.00048198
atom 64 type 2 force = -0.00080446 0.00060574 0.00080446
atom 65 type 3 force = -0.00000000 0.00000000 -0.00000000
atom 66 type 1 force = 0.00031590 -0.00703096 -0.00031590
atom 67 type 1 force = -0.00703096 0.00031590 -0.00031590
atom 68 type 1 force = -0.00069094 0.00105868 -0.00069094
atom 69 type 1 force = -0.00752581 0.00000000 0.00000000
atom 70 type 1 force = -0.00116976 -0.00116976 0.00241660
atom 71 type 1 force = 0.00048848 -0.00019307 0.00019307
atom 72 type 1 force = 0.00000000 -0.00000000 -0.00351670
atom 73 type 1 force = 0.00703096 0.00031590 0.00031590
atom 74 type 1 force = 0.00116976 -0.00116976 -0.00241660
atom 75 type 1 force = 0.00116976 -0.00241660 -0.00116976
atom 76 type 1 force = 0.00000000 -0.00351670 0.00000000
atom 77 type 1 force = -0.00241660 0.00116976 -0.00116976
atom 78 type 1 force = 0.00069094 0.00069094 0.00105868
atom 79 type 1 force = 0.00031590 0.00703096 0.00031590
atom 80 type 1 force = -0.00351670 0.00000000 0.00000000
atom 81 type 1 force = -0.00116976 0.00116976 -0.00241660
atom 82 type 1 force = -0.00116976 -0.00241660 0.00116976
atom 83 type 1 force = 0.00031590 0.00031590 0.00703096
atom 84 type 1 force = 0.00069094 0.00105868 0.00069094
atom 85 type 1 force = 0.00000000 0.00000000 0.00000000
atom 86 type 1 force = 0.00019307 0.00019307 -0.00048848
atom 87 type 1 force = -0.00069094 -0.00105868 0.00069094
atom 88 type 1 force = 0.00105868 -0.00069094 -0.00069094
atom 89 type 1 force = -0.00105868 -0.00069094 0.00069094
atom 90 type 1 force = 0.00752581 -0.00000000 -0.00000000
atom 91 type 1 force = 0.00019307 -0.00048848 0.00019307
atom 92 type 1 force = 0.00116976 0.00116976 0.00241660
atom 93 type 1 force = -0.00105868 0.00069094 -0.00069094
atom 94 type 1 force = 0.00000000 0.00752581 0.00000000
atom 95 type 1 force = -0.00019307 -0.00019307 -0.00048848
atom 96 type 1 force = 0.00069094 -0.00105868 -0.00069094
atom 97 type 1 force = 0.00241660 0.00116976 0.00116976
atom 98 type 1 force = -0.00048848 0.00019307 0.00019307
atom 99 type 1 force = 0.00000000 0.00000000 0.00752581
atom 100 type 1 force = -0.00031590 -0.00703096 0.00031590
atom 101 type 1 force = -0.00019307 0.00048848 0.00019307
atom 102 type 1 force = 0.00105868 0.00069094 0.00069094
atom 103 type 1 force = -0.00069094 0.00069094 -0.00105868
atom 104 type 1 force = 0.00048848 0.00019307 -0.00019307
atom 105 type 1 force = -0.00241660 -0.00116976 0.00116976
atom 106 type 1 force = 0.00019307 0.00048848 -0.00019307
atom 107 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 108 type 1 force = -0.00069094 -0.00069094 0.00105868
atom 109 type 1 force = 0.00351670 0.00000000 -0.00000000
atom 110 type 1 force = -0.00000000 0.00351670 0.00000000
atom 111 type 1 force = 0.00703096 -0.00031590 -0.00031590
atom 112 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 113 type 1 force = 0.00019307 -0.00019307 0.00048848
atom 114 type 1 force = -0.00031590 0.00703096 -0.00031590
atom 115 type 1 force = 0.00000000 0.00000000 0.00351670
atom 116 type 1 force = -0.00031590 -0.00031590 0.00703096
atom 117 type 1 force = 0.00241660 -0.00116976 -0.00116976
atom 118 type 1 force = -0.00019307 0.00019307 0.00048848
atom 119 type 1 force = 0.00000000 -0.00752581 -0.00000000
atom 120 type 1 force = 0.00069094 -0.00069094 -0.00105868
atom 121 type 1 force = -0.00031590 0.00031590 -0.00703096
atom 122 type 1 force = 0.00116976 0.00241660 0.00116976
atom 123 type 1 force = 0.00000000 0.00000000 -0.00752581
atom 124 type 1 force = -0.00019307 -0.00048848 -0.00019307
atom 125 type 1 force = 0.00031590 -0.00031590 -0.00703096
atom 126 type 1 force = -0.00048848 -0.00019307 -0.00019307
atom 127 type 1 force = -0.00116976 0.00241660 -0.00116976
atom 128 type 1 force = -0.00703096 -0.00031590 0.00031590
The ionic contribution to forces
atom 1 type 2 force = -0.68005854 -0.68005854 -0.68005854
atom 2 type 2 force = 0.00682554 -0.00682555 -0.21315410
atom 3 type 2 force = -0.00682555 0.00682554 -0.21315410
atom 4 type 2 force = -0.02376605 0.02376608 -0.02376605
atom 5 type 2 force = -0.03387115 -0.02331554 -0.02331554
atom 6 type 2 force = 0.00428193 0.00428193 -0.12421429
atom 7 type 2 force = -0.02331535 0.02331559 0.03387120
atom 8 type 2 force = -0.00682562 -0.00682562 0.21315399
atom 9 type 2 force = -0.68005842 0.68005839 0.68005839
atom 10 type 2 force = -0.11373176 0.12656632 0.11373171
atom 11 type 2 force = -0.11373176 0.11373171 0.12656632
atom 12 type 2 force = -0.00682562 0.21315399 -0.00682562
atom 13 type 2 force = 0.11373171 -0.11373176 0.12656632
atom 14 type 2 force = 0.02331531 0.02331531 -0.03387123
atom 15 type 2 force = 0.68005839 -0.68005842 0.68005839
atom 16 type 2 force = 0.21315399 -0.00682562 -0.00682562
atom 17 type 2 force = 0.12656632 -0.11373176 0.11373171
atom 18 type 2 force = 0.12656632 0.11373171 -0.11373176
atom 19 type 2 force = 0.68005839 0.68005839 -0.68005842
atom 20 type 2 force = 0.02331531 -0.03387123 0.02331531
atom 21 type 2 force = -0.03158684 -0.03158684 -0.03158684
atom 22 type 2 force = 0.00682566 0.00682566 0.21315418
atom 23 type 2 force = 0.00428193 -0.00428186 0.12421436
atom 24 type 2 force = 0.02376608 -0.02376605 -0.02376605
atom 25 type 2 force = -0.00428186 0.00428193 0.12421436
atom 26 type 2 force = -0.12656623 0.11373181 0.11373181
atom 27 type 2 force = 0.00682566 0.21315418 0.00682566
atom 28 type 2 force = 0.03158690 0.03158690 -0.03158675
atom 29 type 2 force = -0.00428186 0.12421436 0.00428193
atom 30 type 2 force = 0.11373181 -0.12656623 0.11373181
atom 31 type 2 force = -0.05924128 -0.05924128 0.05924120
atom 32 type 2 force = 0.12421436 -0.00428186 0.00428193
atom 33 type 2 force = -0.03158675 0.03158690 0.03158690
atom 34 type 2 force = 0.21315418 0.00682566 0.00682566
atom 35 type 2 force = 0.11373181 0.11373181 -0.12656623
atom 36 type 2 force = -0.21315410 -0.00682555 0.00682554
atom 37 type 2 force = 0.02331559 -0.02331535 0.03387120
atom 38 type 2 force = -0.03387123 0.02331531 0.02331531
atom 39 type 2 force = 0.00428193 0.12421436 -0.00428186
atom 40 type 2 force = -0.02331535 0.03387120 0.02331559
atom 41 type 2 force = 0.11373171 0.12656632 -0.11373176
atom 42 type 2 force = 0.03387120 -0.02331535 0.02331559
atom 43 type 2 force = 0.05924118 0.05924118 0.05924118
atom 44 type 2 force = -0.02376605 -0.02376605 0.02376608
atom 45 type 2 force = -0.12421422 -0.00428179 -0.00428179
atom 46 type 2 force = -0.00428179 -0.12421422 -0.00428179
atom 47 type 2 force = -0.12656613 -0.11373158 -0.11373158
atom 48 type 2 force = 0.02376624 0.02376624 0.02376624
atom 49 type 2 force = 0.03387120 0.02331559 -0.02331535
atom 50 type 2 force = -0.11373158 -0.12656613 -0.11373158
atom 51 type 2 force = -0.00428179 -0.00428179 -0.12421422
atom 52 type 2 force = -0.11373158 -0.11373158 -0.12656613
atom 53 type 2 force = -0.12421429 0.00428193 0.00428193
atom 54 type 2 force = 0.02331559 0.03387120 -0.02331535
atom 55 type 2 force = -0.02331554 -0.03387115 -0.02331554
atom 56 type 2 force = 0.12421436 0.00428193 -0.00428186
atom 57 type 2 force = -0.21315410 0.00682554 -0.00682555
atom 58 type 2 force = 0.03158690 -0.03158675 0.03158690
atom 59 type 2 force = -0.02331554 -0.02331554 -0.03387115
atom 60 type 2 force = -0.05924128 0.05924120 -0.05924128
atom 61 type 2 force = 0.00682554 -0.21315410 -0.00682555
atom 62 type 2 force = 0.05924120 -0.05924128 -0.05924128
atom 63 type 2 force = 0.00428193 -0.12421429 0.00428193
atom 64 type 2 force = -0.00682555 -0.21315410 0.00682554
atom 65 type 3 force = 0.00000001 0.00000001 0.00000001
atom 66 type 1 force = 0.84639137 -0.38061650 -0.84639190
atom 67 type 1 force = -0.38061650 0.84639137 -0.84639190
atom 68 type 1 force = -0.18578070 0.01492343 -0.18578070
atom 69 type 1 force = -0.27419664 -0.00000022 -0.00000022
atom 70 type 1 force = 0.05852992 0.05852992 -0.47917336
atom 71 type 1 force = -0.38316967 -0.22954657 0.22954609
atom 72 type 1 force = 0.00000023 0.00000023 0.66439861
atom 73 type 1 force = 0.38061656 0.84639177 0.84639177
atom 74 type 1 force = -0.05853011 0.05853023 0.47917310
atom 75 type 1 force = -0.05853011 0.47917310 0.05853023
atom 76 type 1 force = 0.00000023 0.66439861 0.00000023
atom 77 type 1 force = 0.47917310 -0.05853011 0.05853023
atom 78 type 1 force = 0.18578098 0.18578098 0.01492381
atom 79 type 1 force = 0.84639177 0.38061656 0.84639177
atom 80 type 1 force = 0.66439861 0.00000023 0.00000023
atom 81 type 1 force = 0.05853023 -0.05853011 0.47917310
atom 82 type 1 force = 0.05853023 0.47917310 -0.05853011
atom 83 type 1 force = 0.84639177 0.84639177 0.38061656
atom 84 type 1 force = 0.18578098 0.01492381 0.18578098
atom 85 type 1 force = 0.00000001 0.00000001 0.00000001
atom 86 type 1 force = 0.22954643 0.22954643 0.38316958
atom 87 type 1 force = -0.18578043 -0.01492327 0.18578086
atom 88 type 1 force = 0.01492343 -0.18578070 -0.18578070
atom 89 type 1 force = -0.01492327 -0.18578043 0.18578086
atom 90 type 1 force = 0.27419681 0.00000016 0.00000016
atom 91 type 1 force = 0.22954643 0.38316958 0.22954643
atom 92 type 1 force = -0.05852995 -0.05852995 -0.47917289
atom 93 type 1 force = -0.01492327 0.18578086 -0.18578043
atom 94 type 1 force = 0.00000016 0.27419681 0.00000016
atom 95 type 1 force = -0.22954661 -0.22954661 0.38316921
atom 96 type 1 force = 0.18578086 -0.01492327 -0.18578043
atom 97 type 1 force = -0.47917289 -0.05852995 -0.05852995
atom 98 type 1 force = 0.38316958 0.22954643 0.22954643
atom 99 type 1 force = 0.00000016 0.00000016 0.27419681
atom 100 type 1 force = -0.84639190 -0.38061650 0.84639137
atom 101 type 1 force = -0.22954657 -0.38316967 0.22954609
atom 102 type 1 force = 0.01492381 0.18578098 0.18578098
atom 103 type 1 force = -0.18578043 0.18578086 -0.01492327
atom 104 type 1 force = -0.38316967 0.22954609 -0.22954657
atom 105 type 1 force = 0.47917310 0.05853023 -0.05853011
atom 106 type 1 force = 0.22954609 -0.38316967 -0.22954657
atom 107 type 1 force = 0.00000001 0.00000001 0.00000001
atom 108 type 1 force = -0.18578070 -0.18578070 0.01492343
atom 109 type 1 force = -0.66439869 -0.00000016 -0.00000016
atom 110 type 1 force = -0.00000016 -0.66439869 -0.00000016
atom 111 type 1 force = 0.38061608 -0.84639199 -0.84639199
atom 112 type 1 force = 0.00000001 0.00000001 0.00000001
atom 113 type 1 force = 0.22954609 -0.22954657 -0.38316967
atom 114 type 1 force = -0.84639199 0.38061608 -0.84639199
atom 115 type 1 force = -0.00000016 -0.00000016 -0.66439869
atom 116 type 1 force = -0.84639199 -0.84639199 0.38061608
atom 117 type 1 force = -0.47917336 0.05852992 0.05852992
atom 118 type 1 force = -0.22954657 0.22954609 -0.38316967
atom 119 type 1 force = -0.00000022 -0.27419664 -0.00000022
atom 120 type 1 force = 0.18578086 -0.18578043 -0.01492327
atom 121 type 1 force = -0.84639190 0.84639137 -0.38061650
atom 122 type 1 force = -0.05852995 -0.47917289 -0.05852995
atom 123 type 1 force = -0.00000022 -0.00000022 -0.27419664
atom 124 type 1 force = -0.22954661 0.38316921 -0.22954661
atom 125 type 1 force = 0.84639137 -0.84639190 -0.38061650
atom 126 type 1 force = 0.38316921 -0.22954661 -0.22954661
atom 127 type 1 force = 0.05852992 -0.47917336 0.05852992
atom 128 type 1 force = -0.38061650 -0.84639190 0.84639137
The local contribution to forces
atom 1 type 2 force = 0.62628178 0.62627765 0.62628069
atom 2 type 2 force = -0.00798375 0.00798380 0.21228353
atom 3 type 2 force = 0.00798570 -0.00798568 0.21228137
atom 4 type 2 force = 0.02370420 -0.02370271 0.02370481
atom 5 type 2 force = 0.03401617 0.02381666 0.02381405
atom 6 type 2 force = -0.00361685 -0.00361697 0.12388072
atom 7 type 2 force = 0.02381710 -0.02381548 -0.03401532
atom 8 type 2 force = 0.00798382 0.00798429 -0.21228327
atom 9 type 2 force = 0.62628445 -0.62628696 -0.62628401
atom 10 type 2 force = 0.11291135 -0.12424170 -0.11291113
atom 11 type 2 force = 0.11290975 -0.11291144 -0.12424009
atom 12 type 2 force = 0.00798399 -0.21228234 0.00798424
atom 13 type 2 force = -0.11291314 0.11291140 -0.12424188
atom 14 type 2 force = -0.02381770 -0.02381459 0.03401582
atom 15 type 2 force = -0.62628039 0.62627777 -0.62628147
atom 16 type 2 force = -0.21228326 0.00798396 0.00798372
atom 17 type 2 force = -0.12424102 0.11291077 -0.11291351
atom 18 type 2 force = -0.12423967 -0.11291212 0.11290978
atom 19 type 2 force = -0.62628340 -0.62628744 0.62628382
atom 20 type 2 force = -0.02381720 0.03401635 -0.02381589
atom 21 type 2 force = 0.03133766 0.03133763 0.03133753
atom 22 type 2 force = -0.00798529 -0.00798485 -0.21228178
atom 23 type 2 force = -0.00361790 0.00361809 -0.12388137
atom 24 type 2 force = -0.02370393 0.02370544 0.02370353
atom 25 type 2 force = 0.00361654 -0.00361630 -0.12388036
atom 26 type 2 force = 0.12424008 -0.11291129 -0.11290942
atom 27 type 2 force = -0.00798373 -0.21228255 -0.00798388
atom 28 type 2 force = -0.03133838 -0.03133842 0.03133833
atom 29 type 2 force = 0.00361629 -0.12388029 -0.00361630
atom 30 type 2 force = -0.11291078 0.12423944 -0.11291182
atom 31 type 2 force = 0.05924676 0.05924707 -0.05924709
atom 32 type 2 force = -0.12388181 0.00361780 -0.00361799
atom 33 type 2 force = 0.03133886 -0.03133880 -0.03133870
atom 34 type 2 force = -0.21228130 -0.00798517 -0.00798575
atom 35 type 2 force = -0.11290954 -0.11291240 0.12424036
atom 36 type 2 force = 0.21228318 0.00798375 -0.00798382
atom 37 type 2 force = -0.02381448 0.02381617 -0.03401670
atom 38 type 2 force = 0.03401515 -0.02381530 -0.02381710
atom 39 type 2 force = -0.00361655 -0.12388065 0.00361684
atom 40 type 2 force = 0.02381545 -0.03401506 -0.02381567
atom 41 type 2 force = -0.11291150 -0.12424225 0.11291201
atom 42 type 2 force = -0.03401636 0.02381724 -0.02381428
atom 43 type 2 force = -0.05924593 -0.05924555 -0.05924582
atom 44 type 2 force = 0.02370337 0.02370590 -0.02370350
atom 45 type 2 force = 0.12388150 0.00361740 0.00361761
atom 46 type 2 force = 0.00361752 0.12388202 0.00361749
atom 47 type 2 force = 0.12424150 0.11291066 0.11291297
atom 48 type 2 force = -0.02370510 -0.02370258 -0.02370421
atom 49 type 2 force = -0.03401540 -0.02381540 0.02381757
atom 50 type 2 force = 0.11291138 0.12423901 0.11291076
atom 51 type 2 force = 0.00361772 0.00361758 0.12388132
atom 52 type 2 force = 0.11291336 0.11291041 0.12424113
atom 53 type 2 force = 0.12388051 -0.00361641 -0.00361648
atom 54 type 2 force = -0.02381574 -0.03401551 0.02381482
atom 55 type 2 force = 0.02381642 0.03401597 0.02381697
atom 56 type 2 force = -0.12388110 -0.00361673 0.00361687
atom 57 type 2 force = 0.21228143 -0.00798501 0.00798527
atom 58 type 2 force = -0.03133745 0.03133753 -0.03133741
atom 59 type 2 force = 0.02381403 0.02381721 0.03401637
atom 60 type 2 force = 0.05924547 -0.05924554 0.05924571
atom 61 type 2 force = -0.00798487 0.21228230 0.00798467
atom 62 type 2 force = -0.05924757 0.05924744 0.05924738
atom 63 type 2 force = -0.00361785 0.12388207 -0.00361811
atom 64 type 2 force = 0.00798507 0.21228186 -0.00798562
atom 65 type 3 force = 0.00000176 -0.00001025 -0.00000088
atom 66 type 1 force = -0.84550322 0.38459853 0.84550526
atom 67 type 1 force = 0.38459909 -0.84550450 0.84549890
atom 68 type 1 force = 0.18670941 -0.01603090 0.18671095
atom 69 type 1 force = 0.27880663 0.00000013 -0.00000675
atom 70 type 1 force = -0.05739677 -0.05739879 0.47568828
atom 71 type 1 force = 0.38261015 0.22886845 -0.22886805
atom 72 type 1 force = -0.00000045 -0.00000053 -0.66073562
atom 73 type 1 force = -0.38459705 -0.84550324 -0.84549891
atom 74 type 1 force = 0.05739677 -0.05739747 -0.47568608
atom 75 type 1 force = 0.05739511 -0.47568743 -0.05739509
atom 76 type 1 force = 0.00000031 -0.66073418 0.00000048
atom 77 type 1 force = -0.47569104 0.05739814 -0.05740008
atom 78 type 1 force = -0.18671477 -0.18670669 -0.01603269
atom 79 type 1 force = -0.84549989 -0.38459849 -0.84550338
atom 80 type 1 force = -0.66073578 -0.00000104 -0.00000075
atom 81 type 1 force = -0.05739771 0.05739702 -0.47569220
atom 82 type 1 force = -0.05739445 -0.47568984 0.05739598
atom 83 type 1 force = -0.84549715 -0.84550473 -0.38459875
atom 84 type 1 force = -0.18671227 -0.01603041 -0.18670866
atom 85 type 1 force = 0.00000062 0.00000033 0.00000036
atom 86 type 1 force = -0.22886807 -0.22886682 -0.38260411
atom 87 type 1 force = 0.18670994 0.01603565 -0.18671026
atom 88 type 1 force = -0.01603413 0.18671274 0.18670631
atom 89 type 1 force = 0.01603228 0.18671386 -0.18670614
atom 90 type 1 force = -0.27880698 0.00000145 0.00000697
atom 91 type 1 force = -0.22886581 -0.38260633 -0.22886581
atom 92 type 1 force = 0.05739893 0.05739697 0.47569079
atom 93 type 1 force = 0.01603212 -0.18670761 0.18671341
atom 94 type 1 force = 0.00000051 -0.27880571 -0.00000200
atom 95 type 1 force = 0.22886782 0.22886916 -0.38260980
atom 96 type 1 force = -0.18671096 0.01603526 0.18670872
atom 97 type 1 force = 0.47569179 0.05739621 0.05739844
atom 98 type 1 force = -0.38260343 -0.22886868 -0.22886990
atom 99 type 1 force = 0.00000667 -0.00000134 -0.27880744
atom 100 type 1 force = 0.84550428 0.38459887 -0.84550366
atom 101 type 1 force = 0.22887137 0.38260714 -0.22887230
atom 102 type 1 force = -0.01603386 -0.18670836 -0.18671283
atom 103 type 1 force = 0.18671289 -0.18670864 0.01603351
atom 104 type 1 force = 0.38260305 -0.22886690 0.22886808
atom 105 type 1 force = -0.47568730 -0.05739921 0.05739868
atom 106 type 1 force = -0.22887188 0.38260978 0.22887180
atom 107 type 1 force = -0.00000103 0.00000045 -0.00000026
atom 108 type 1 force = 0.18670586 0.18671390 -0.01603333
atom 109 type 1 force = 0.66073538 -0.00000129 0.00000047
atom 110 type 1 force = 0.00000005 0.66073698 -0.00000076
atom 111 type 1 force = -0.38459845 0.84550146 0.84550722
atom 112 type 1 force = -0.00000185 0.00000670 0.00000094
atom 113 type 1 force = -0.22886868 0.22886909 0.38261201
atom 114 type 1 force = 0.84550267 -0.38459910 0.84550083
atom 115 type 1 force = 0.00000079 -0.00000179 0.66073592
atom 116 type 1 force = 0.84550770 0.84550022 -0.38460051
atom 117 type 1 force = 0.47568683 -0.05739744 -0.05739659
atom 118 type 1 force = 0.22886824 -0.22886792 0.38260225
atom 119 type 1 force = -0.00000084 0.27880807 0.00000223
atom 120 type 1 force = -0.18670786 0.18671204 0.01603327
atom 121 type 1 force = 0.84549929 -0.84550282 0.38459850
atom 122 type 1 force = 0.05740104 0.47568922 0.05740122
atom 123 type 1 force = -0.00000702 0.00000291 0.27880706
atom 124 type 1 force = 0.22886562 -0.38260489 0.22886649
atom 125 type 1 force = -0.84550592 0.84550254 0.38459932
atom 126 type 1 force = -0.38261175 0.22887054 0.22887009
atom 127 type 1 force = -0.05740049 0.47569038 -0.05740168
atom 128 type 1 force = 0.38460022 0.84550107 -0.84550805
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
atom 6 type 2 force = 0.00000000 0.00000000 0.00000000
atom 7 type 2 force = 0.00000000 0.00000000 0.00000000
atom 8 type 2 force = 0.00000000 0.00000000 0.00000000
atom 9 type 2 force = 0.00000000 0.00000000 0.00000000
atom 10 type 2 force = 0.00000000 0.00000000 0.00000000
atom 11 type 2 force = 0.00000000 0.00000000 0.00000000
atom 12 type 2 force = 0.00000000 0.00000000 0.00000000
atom 13 type 2 force = 0.00000000 0.00000000 0.00000000
atom 14 type 2 force = 0.00000000 0.00000000 0.00000000
atom 15 type 2 force = 0.00000000 0.00000000 0.00000000
atom 16 type 2 force = 0.00000000 0.00000000 0.00000000
atom 17 type 2 force = 0.00000000 0.00000000 0.00000000
atom 18 type 2 force = 0.00000000 0.00000000 0.00000000
atom 19 type 2 force = 0.00000000 0.00000000 0.00000000
atom 20 type 2 force = 0.00000000 0.00000000 0.00000000
atom 21 type 2 force = 0.00000000 0.00000000 0.00000000
atom 22 type 2 force = 0.00000000 0.00000000 0.00000000
atom 23 type 2 force = 0.00000000 0.00000000 0.00000000
atom 24 type 2 force = 0.00000000 0.00000000 0.00000000
atom 25 type 2 force = 0.00000000 0.00000000 0.00000000
atom 26 type 2 force = 0.00000000 0.00000000 0.00000000
atom 27 type 2 force = 0.00000000 0.00000000 0.00000000
atom 28 type 2 force = 0.00000000 0.00000000 0.00000000
atom 29 type 2 force = 0.00000000 0.00000000 0.00000000
atom 30 type 2 force = 0.00000000 0.00000000 0.00000000
atom 31 type 2 force = 0.00000000 0.00000000 0.00000000
atom 32 type 2 force = 0.00000000 0.00000000 0.00000000
atom 33 type 2 force = 0.00000000 0.00000000 0.00000000
atom 34 type 2 force = 0.00000000 0.00000000 0.00000000
atom 35 type 2 force = 0.00000000 0.00000000 0.00000000
atom 36 type 2 force = 0.00000000 0.00000000 0.00000000
atom 37 type 2 force = 0.00000000 0.00000000 0.00000000
atom 38 type 2 force = 0.00000000 0.00000000 0.00000000
atom 39 type 2 force = 0.00000000 0.00000000 0.00000000
atom 40 type 2 force = 0.00000000 0.00000000 0.00000000
atom 41 type 2 force = 0.00000000 0.00000000 0.00000000
atom 42 type 2 force = 0.00000000 0.00000000 0.00000000
atom 43 type 2 force = 0.00000000 0.00000000 0.00000000
atom 44 type 2 force = 0.00000000 0.00000000 0.00000000
atom 45 type 2 force = 0.00000000 0.00000000 0.00000000
atom 46 type 2 force = 0.00000000 0.00000000 0.00000000
atom 47 type 2 force = 0.00000000 0.00000000 0.00000000
atom 48 type 2 force = 0.00000000 0.00000000 0.00000000
atom 49 type 2 force = 0.00000000 0.00000000 0.00000000
atom 50 type 2 force = 0.00000000 0.00000000 0.00000000
atom 51 type 2 force = 0.00000000 0.00000000 0.00000000
atom 52 type 2 force = 0.00000000 0.00000000 0.00000000
atom 53 type 2 force = 0.00000000 0.00000000 0.00000000
atom 54 type 2 force = 0.00000000 0.00000000 0.00000000
atom 55 type 2 force = 0.00000000 0.00000000 0.00000000
atom 56 type 2 force = 0.00000000 0.00000000 0.00000000
atom 57 type 2 force = 0.00000000 0.00000000 0.00000000
atom 58 type 2 force = 0.00000000 0.00000000 0.00000000
atom 59 type 2 force = 0.00000000 0.00000000 0.00000000
atom 60 type 2 force = 0.00000000 0.00000000 0.00000000
atom 61 type 2 force = 0.00000000 0.00000000 0.00000000
atom 62 type 2 force = 0.00000000 0.00000000 0.00000000
atom 63 type 2 force = 0.00000000 0.00000000 0.00000000
atom 64 type 2 force = 0.00000000 0.00000000 0.00000000
atom 65 type 3 force = 0.00000000 0.00000000 0.00000000
atom 66 type 1 force = 0.00000000 0.00000000 0.00000000
atom 67 type 1 force = 0.00000000 0.00000000 0.00000000
atom 68 type 1 force = 0.00000000 0.00000000 0.00000000
atom 69 type 1 force = 0.00000000 0.00000000 0.00000000
atom 70 type 1 force = 0.00000000 0.00000000 0.00000000
atom 71 type 1 force = 0.00000000 0.00000000 0.00000000
atom 72 type 1 force = 0.00000000 0.00000000 0.00000000
atom 73 type 1 force = 0.00000000 0.00000000 0.00000000
atom 74 type 1 force = 0.00000000 0.00000000 0.00000000
atom 75 type 1 force = 0.00000000 0.00000000 0.00000000
atom 76 type 1 force = 0.00000000 0.00000000 0.00000000
atom 77 type 1 force = 0.00000000 0.00000000 0.00000000
atom 78 type 1 force = 0.00000000 0.00000000 0.00000000
atom 79 type 1 force = 0.00000000 0.00000000 0.00000000
atom 80 type 1 force = 0.00000000 0.00000000 0.00000000
atom 81 type 1 force = 0.00000000 0.00000000 0.00000000
atom 82 type 1 force = 0.00000000 0.00000000 0.00000000
atom 83 type 1 force = 0.00000000 0.00000000 0.00000000
atom 84 type 1 force = 0.00000000 0.00000000 0.00000000
atom 85 type 1 force = 0.00000000 0.00000000 0.00000000
atom 86 type 1 force = 0.00000000 0.00000000 0.00000000
atom 87 type 1 force = 0.00000000 0.00000000 0.00000000
atom 88 type 1 force = 0.00000000 0.00000000 0.00000000
atom 89 type 1 force = 0.00000000 0.00000000 0.00000000
atom 90 type 1 force = 0.00000000 0.00000000 0.00000000
atom 91 type 1 force = 0.00000000 0.00000000 0.00000000
atom 92 type 1 force = 0.00000000 0.00000000 0.00000000
atom 93 type 1 force = 0.00000000 0.00000000 0.00000000
atom 94 type 1 force = 0.00000000 0.00000000 0.00000000
atom 95 type 1 force = 0.00000000 0.00000000 0.00000000
atom 96 type 1 force = 0.00000000 0.00000000 0.00000000
atom 97 type 1 force = 0.00000000 0.00000000 0.00000000
atom 98 type 1 force = 0.00000000 0.00000000 0.00000000
atom 99 type 1 force = 0.00000000 0.00000000 0.00000000
atom 100 type 1 force = 0.00000000 0.00000000 0.00000000
atom 101 type 1 force = 0.00000000 0.00000000 0.00000000
atom 102 type 1 force = 0.00000000 0.00000000 0.00000000
atom 103 type 1 force = 0.00000000 0.00000000 0.00000000
atom 104 type 1 force = 0.00000000 0.00000000 0.00000000
atom 105 type 1 force = 0.00000000 0.00000000 0.00000000
atom 106 type 1 force = 0.00000000 0.00000000 0.00000000
atom 107 type 1 force = 0.00000000 0.00000000 0.00000000
atom 108 type 1 force = 0.00000000 0.00000000 0.00000000
atom 109 type 1 force = 0.00000000 0.00000000 0.00000000
atom 110 type 1 force = 0.00000000 0.00000000 0.00000000
atom 111 type 1 force = 0.00000000 0.00000000 0.00000000
atom 112 type 1 force = 0.00000000 0.00000000 0.00000000
atom 113 type 1 force = 0.00000000 0.00000000 0.00000000
atom 114 type 1 force = 0.00000000 0.00000000 0.00000000
atom 115 type 1 force = 0.00000000 0.00000000 0.00000000
atom 116 type 1 force = 0.00000000 0.00000000 0.00000000
atom 117 type 1 force = 0.00000000 0.00000000 0.00000000
atom 118 type 1 force = 0.00000000 0.00000000 0.00000000
atom 119 type 1 force = 0.00000000 0.00000000 0.00000000
atom 120 type 1 force = 0.00000000 0.00000000 0.00000000
atom 121 type 1 force = 0.00000000 0.00000000 0.00000000
atom 122 type 1 force = 0.00000000 0.00000000 0.00000000
atom 123 type 1 force = 0.00000000 0.00000000 0.00000000
atom 124 type 1 force = 0.00000000 0.00000000 0.00000000
atom 125 type 1 force = 0.00000000 0.00000000 0.00000000
atom 126 type 1 force = 0.00000000 0.00000000 0.00000000
atom 127 type 1 force = 0.00000000 0.00000000 0.00000000
atom 128 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
atom 6 type 2 force = 0.00000000 0.00000000 0.00000000
atom 7 type 2 force = 0.00000000 0.00000000 0.00000000
atom 8 type 2 force = 0.00000000 0.00000000 0.00000000
atom 9 type 2 force = 0.00000000 0.00000000 0.00000000
atom 10 type 2 force = 0.00000000 0.00000000 0.00000000
atom 11 type 2 force = 0.00000000 0.00000000 0.00000000
atom 12 type 2 force = 0.00000000 0.00000000 0.00000000
atom 13 type 2 force = 0.00000000 0.00000000 0.00000000
atom 14 type 2 force = 0.00000000 0.00000000 0.00000000
atom 15 type 2 force = 0.00000000 0.00000000 0.00000000
atom 16 type 2 force = 0.00000000 0.00000000 0.00000000
atom 17 type 2 force = 0.00000000 0.00000000 0.00000000
atom 18 type 2 force = 0.00000000 0.00000000 0.00000000
atom 19 type 2 force = 0.00000000 0.00000000 0.00000000
atom 20 type 2 force = 0.00000000 0.00000000 0.00000000
atom 21 type 2 force = 0.00000000 0.00000000 0.00000000
atom 22 type 2 force = 0.00000000 0.00000000 0.00000000
atom 23 type 2 force = 0.00000000 0.00000000 0.00000000
atom 24 type 2 force = 0.00000000 0.00000000 0.00000000
atom 25 type 2 force = 0.00000000 0.00000000 0.00000000
atom 26 type 2 force = 0.00000000 0.00000000 0.00000000
atom 27 type 2 force = 0.00000000 0.00000000 0.00000000
atom 28 type 2 force = 0.00000000 0.00000000 0.00000000
atom 29 type 2 force = 0.00000000 0.00000000 0.00000000
atom 30 type 2 force = 0.00000000 0.00000000 0.00000000
atom 31 type 2 force = 0.00000000 0.00000000 0.00000000
atom 32 type 2 force = 0.00000000 0.00000000 0.00000000
atom 33 type 2 force = 0.00000000 0.00000000 0.00000000
atom 34 type 2 force = 0.00000000 0.00000000 0.00000000
atom 35 type 2 force = 0.00000000 0.00000000 0.00000000
atom 36 type 2 force = 0.00000000 0.00000000 0.00000000
atom 37 type 2 force = 0.00000000 0.00000000 0.00000000
atom 38 type 2 force = 0.00000000 0.00000000 0.00000000
atom 39 type 2 force = 0.00000000 0.00000000 0.00000000
atom 40 type 2 force = 0.00000000 0.00000000 0.00000000
atom 41 type 2 force = 0.00000000 0.00000000 0.00000000
atom 42 type 2 force = 0.00000000 0.00000000 0.00000000
atom 43 type 2 force = 0.00000000 0.00000000 0.00000000
atom 44 type 2 force = 0.00000000 0.00000000 0.00000000
atom 45 type 2 force = 0.00000000 0.00000000 0.00000000
atom 46 type 2 force = 0.00000000 0.00000000 0.00000000
atom 47 type 2 force = 0.00000000 0.00000000 0.00000000
atom 48 type 2 force = 0.00000000 0.00000000 0.00000000
atom 49 type 2 force = 0.00000000 0.00000000 0.00000000
atom 50 type 2 force = 0.00000000 0.00000000 0.00000000
atom 51 type 2 force = 0.00000000 0.00000000 0.00000000
atom 52 type 2 force = 0.00000000 0.00000000 0.00000000
atom 53 type 2 force = 0.00000000 0.00000000 0.00000000
atom 54 type 2 force = 0.00000000 0.00000000 0.00000000
atom 55 type 2 force = 0.00000000 0.00000000 0.00000000
atom 56 type 2 force = 0.00000000 0.00000000 0.00000000
atom 57 type 2 force = 0.00000000 0.00000000 0.00000000
atom 58 type 2 force = 0.00000000 0.00000000 0.00000000
atom 59 type 2 force = 0.00000000 0.00000000 0.00000000
atom 60 type 2 force = 0.00000000 0.00000000 0.00000000
atom 61 type 2 force = 0.00000000 0.00000000 0.00000000
atom 62 type 2 force = 0.00000000 0.00000000 0.00000000
atom 63 type 2 force = 0.00000000 0.00000000 0.00000000
atom 64 type 2 force = 0.00000000 0.00000000 0.00000000
atom 65 type 3 force = 0.00000000 0.00000000 0.00000000
atom 66 type 1 force = 0.00000000 0.00000000 0.00000000
atom 67 type 1 force = 0.00000000 0.00000000 0.00000000
atom 68 type 1 force = 0.00000000 0.00000000 0.00000000
atom 69 type 1 force = 0.00000000 0.00000000 0.00000000
atom 70 type 1 force = 0.00000000 0.00000000 0.00000000
atom 71 type 1 force = 0.00000000 0.00000000 0.00000000
atom 72 type 1 force = 0.00000000 0.00000000 0.00000000
atom 73 type 1 force = 0.00000000 0.00000000 0.00000000
atom 74 type 1 force = 0.00000000 0.00000000 0.00000000
atom 75 type 1 force = 0.00000000 0.00000000 0.00000000
atom 76 type 1 force = 0.00000000 0.00000000 0.00000000
atom 77 type 1 force = 0.00000000 0.00000000 0.00000000
atom 78 type 1 force = 0.00000000 0.00000000 0.00000000
atom 79 type 1 force = 0.00000000 0.00000000 0.00000000
atom 80 type 1 force = 0.00000000 0.00000000 0.00000000
atom 81 type 1 force = 0.00000000 0.00000000 0.00000000
atom 82 type 1 force = 0.00000000 0.00000000 0.00000000
atom 83 type 1 force = 0.00000000 0.00000000 0.00000000
atom 84 type 1 force = 0.00000000 0.00000000 0.00000000
atom 85 type 1 force = 0.00000000 0.00000000 0.00000000
atom 86 type 1 force = 0.00000000 0.00000000 0.00000000
atom 87 type 1 force = 0.00000000 0.00000000 0.00000000
atom 88 type 1 force = 0.00000000 0.00000000 0.00000000
atom 89 type 1 force = 0.00000000 0.00000000 0.00000000
atom 90 type 1 force = 0.00000000 0.00000000 0.00000000
atom 91 type 1 force = 0.00000000 0.00000000 0.00000000
atom 92 type 1 force = 0.00000000 0.00000000 0.00000000
atom 93 type 1 force = 0.00000000 0.00000000 0.00000000
atom 94 type 1 force = 0.00000000 0.00000000 0.00000000
atom 95 type 1 force = 0.00000000 0.00000000 0.00000000
atom 96 type 1 force = 0.00000000 0.00000000 0.00000000
atom 97 type 1 force = 0.00000000 0.00000000 0.00000000
atom 98 type 1 force = 0.00000000 0.00000000 0.00000000
atom 99 type 1 force = 0.00000000 0.00000000 0.00000000
atom 100 type 1 force = 0.00000000 0.00000000 0.00000000
atom 101 type 1 force = 0.00000000 0.00000000 0.00000000
atom 102 type 1 force = 0.00000000 0.00000000 0.00000000
atom 103 type 1 force = 0.00000000 0.00000000 0.00000000
atom 104 type 1 force = 0.00000000 0.00000000 0.00000000
atom 105 type 1 force = 0.00000000 0.00000000 0.00000000
atom 106 type 1 force = 0.00000000 0.00000000 0.00000000
atom 107 type 1 force = 0.00000000 0.00000000 0.00000000
atom 108 type 1 force = 0.00000000 0.00000000 0.00000000
atom 109 type 1 force = 0.00000000 0.00000000 0.00000000
atom 110 type 1 force = 0.00000000 0.00000000 0.00000000
atom 111 type 1 force = 0.00000000 0.00000000 0.00000000
atom 112 type 1 force = 0.00000000 0.00000000 0.00000000
atom 113 type 1 force = 0.00000000 0.00000000 0.00000000
atom 114 type 1 force = 0.00000000 0.00000000 0.00000000
atom 115 type 1 force = 0.00000000 0.00000000 0.00000000
atom 116 type 1 force = 0.00000000 0.00000000 0.00000000
atom 117 type 1 force = 0.00000000 0.00000000 0.00000000
atom 118 type 1 force = 0.00000000 0.00000000 0.00000000
atom 119 type 1 force = 0.00000000 0.00000000 0.00000000
atom 120 type 1 force = 0.00000000 0.00000000 0.00000000
atom 121 type 1 force = 0.00000000 0.00000000 0.00000000
atom 122 type 1 force = 0.00000000 0.00000000 0.00000000
atom 123 type 1 force = 0.00000000 0.00000000 0.00000000
atom 124 type 1 force = 0.00000000 0.00000000 0.00000000
atom 125 type 1 force = 0.00000000 0.00000000 0.00000000
atom 126 type 1 force = 0.00000000 0.00000000 0.00000000
atom 127 type 1 force = 0.00000000 0.00000000 0.00000000
atom 128 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 2 force = 0.00002553 0.00002901 0.00002655
atom 2 type 2 force = -0.00004185 0.00004259 0.00001268
atom 3 type 2 force = 0.00004056 -0.00003982 0.00001461
atom 4 type 2 force = -0.00004381 0.00004217 -0.00004447
atom 5 type 2 force = 0.00005085 -0.00005630 -0.00005350
atom 6 type 2 force = -0.00004639 -0.00004630 -0.00006496
atom 7 type 2 force = -0.00005762 0.00005555 -0.00005166
atom 8 type 2 force = 0.00004174 0.00004216 -0.00001287
atom 9 type 2 force = 0.00002656 -0.00002492 -0.00002683
atom 10 type 2 force = 0.00002037 -0.00003998 -0.00002054
atom 11 type 2 force = 0.00002175 -0.00001996 -0.00004100
atom 12 type 2 force = 0.00004198 -0.00001360 0.00004175
atom 13 type 2 force = -0.00001786 0.00001969 -0.00003917
atom 14 type 2 force = 0.00005831 0.00005469 0.00005115
atom 15 type 2 force = -0.00002688 0.00002859 -0.00002539
atom 16 type 2 force = -0.00001303 0.00004224 0.00004163
atom 17 type 2 force = -0.00004010 0.00002017 -0.00001715
atom 18 type 2 force = -0.00004136 -0.00001889 0.00002144
atom 19 type 2 force = -0.00002767 -0.00002426 0.00002693
atom 20 type 2 force = 0.00005715 0.00005070 0.00005578
atom 21 type 2 force = -0.00004618 -0.00004653 -0.00004595
atom 22 type 2 force = -0.00004118 -0.00004077 -0.00001417
atom 23 type 2 force = -0.00004582 0.00004541 0.00006598
atom 24 type 2 force = 0.00004364 -0.00004531 -0.00004303
atom 25 type 2 force = 0.00004673 -0.00004717 0.00006446
atom 26 type 2 force = 0.00004087 -0.00001989 -0.00002184
atom 27 type 2 force = -0.00004240 -0.00001353 -0.00004215
atom 28 type 2 force = 0.00004702 0.00004670 -0.00004708
atom 29 type 2 force = 0.00004700 0.00006439 -0.00004713
atom 30 type 2 force = -0.00001965 0.00004104 -0.00001845
atom 31 type 2 force = 0.00004046 0.00004043 -0.00003988
atom 32 type 2 force = 0.00006640 0.00004550 -0.00004550
atom 33 type 2 force = -0.00004778 0.00004716 0.00004727
atom 34 type 2 force = -0.00001490 -0.00004024 -0.00004039
atom 35 type 2 force = -0.00002199 -0.00001888 0.00004062
atom 36 type 2 force = 0.00001319 0.00004254 -0.00004159
atom 37 type 2 force = 0.00005413 -0.00005622 -0.00005024
atom 38 type 2 force = 0.00005193 0.00005520 0.00005745
atom 39 type 2 force = -0.00004689 0.00006484 0.00004630
atom 40 type 2 force = -0.00005534 -0.00005190 0.00005553
atom 41 type 2 force = -0.00002016 -0.00003937 0.00001959
atom 42 type 2 force = -0.00005060 -0.00005730 0.00005383
atom 43 type 2 force = -0.00004135 -0.00004142 -0.00004129
atom 44 type 2 force = -0.00004291 -0.00004585 0.00004298
atom 45 type 2 force = -0.00006622 0.00004581 0.00004561
atom 46 type 2 force = 0.00004551 -0.00006674 0.00004544
atom 47 type 2 force = 0.00003942 0.00002005 0.00001759
atom 48 type 2 force = 0.00004473 0.00004183 0.00004354
atom 49 type 2 force = -0.00005152 0.00005514 -0.00005805
atom 50 type 2 force = 0.00001873 0.00004143 0.00001945
atom 51 type 2 force = 0.00004574 0.00004587 -0.00006604
atom 52 type 2 force = 0.00001740 0.00002057 0.00003981
atom 53 type 2 force = -0.00006467 -0.00004685 -0.00004655
atom 54 type 2 force = 0.00005542 -0.00005138 -0.00005470
atom 55 type 2 force = -0.00005602 0.00005106 -0.00005686
atom 56 type 2 force = 0.00006530 -0.00004660 0.00004609
atom 57 type 2 force = 0.00001458 -0.00004043 0.00004092
atom 58 type 2 force = 0.00004583 -0.00004651 0.00004565
atom 59 type 2 force = -0.00005362 -0.00005727 0.00005060
atom 60 type 2 force = 0.00004191 -0.00004146 0.00004156
atom 61 type 2 force = -0.00004069 0.00001405 0.00004080
atom 62 type 2 force = -0.00003945 0.00003994 0.00003962
atom 63 type 2 force = -0.00004534 -0.00006673 -0.00004494
atom 64 type 2 force = 0.00004037 0.00001460 -0.00003984
atom 65 type 3 force = -0.00000241 0.00001160 0.00000119
atom 66 type 1 force = -0.00020710 -0.00004501 0.00020534
atom 67 type 1 force = -0.00005485 -0.00019922 0.00021125
atom 68 type 1 force = -0.00025012 -0.00000543 -0.00025229
atom 69 type 1 force = 0.00007107 0.00000007 0.00000979
atom 70 type 1 force = -0.00017433 -0.00017452 -0.00008915
atom 71 type 1 force = -0.00007012 0.00023630 -0.00023465
atom 72 type 1 force = -0.00000118 -0.00000055 0.00008062
atom 73 type 1 force = 0.00005167 -0.00020151 -0.00021089
atom 74 type 1 force = 0.00017460 -0.00017674 0.00008630
atom 75 type 1 force = 0.00017912 0.00008887 -0.00017949
atom 76 type 1 force = -0.00000073 0.00007892 -0.00000096
atom 77 type 1 force = 0.00009573 0.00017310 -0.00017350
atom 78 type 1 force = 0.00025812 0.00024604 -0.00000347
atom 79 type 1 force = -0.00020708 0.00005978 -0.00020252
atom 80 type 1 force = 0.00008064 0.00000009 -0.00000080
atom 81 type 1 force = -0.00017670 0.00017477 0.00009751
atom 82 type 1 force = -0.00018030 0.00009236 0.00017809
atom 83 type 1 force = -0.00021318 -0.00019943 0.00005331
atom 84 type 1 force = 0.00025379 -0.00000670 0.00024852
atom 85 type 1 force = -0.00000078 -0.00000138 -0.00000048
atom 86 type 1 force = -0.00023505 -0.00023574 0.00006234
atom 87 type 1 force = -0.00025226 -0.00000197 0.00025211
atom 88 type 1 force = -0.00000028 -0.00025570 -0.00024586
atom 89 type 1 force = 0.00000268 -0.00025764 0.00024538
atom 90 type 1 force = -0.00007100 -0.00000221 -0.00001002
atom 91 type 1 force = -0.00023873 0.00006582 -0.00023842
atom 92 type 1 force = 0.00017461 0.00017457 -0.00009580
atom 93 type 1 force = 0.00000356 0.00024758 -0.00025689
atom 94 type 1 force = -0.00000090 -0.00006948 0.00000244
atom 95 type 1 force = 0.00023579 0.00023515 0.00007030
atom 96 type 1 force = 0.00025313 -0.00000147 -0.00025041
atom 97 type 1 force = -0.00009718 0.00017579 0.00017549
atom 98 type 1 force = 0.00006123 -0.00023342 -0.00023245
atom 99 type 1 force = -0.00000963 0.00000149 -0.00007064
atom 100 type 1 force = 0.00020617 -0.00004567 -0.00020680
atom 101 type 1 force = 0.00023082 -0.00006544 -0.00022854
atom 102 type 1 force = -0.00000194 0.00024845 0.00025528
atom 103 type 1 force = -0.00025624 0.00024913 0.00000154
atom 104 type 1 force = -0.00006079 -0.00023539 0.00023521
atom 105 type 1 force = 0.00008799 -0.00017432 0.00017198
atom 106 type 1 force = -0.00022941 -0.00006912 0.00022992
atom 107 type 1 force = 0.00000124 0.00000022 0.00000033
atom 108 type 1 force = -0.00024531 -0.00025740 -0.00000132
atom 109 type 1 force = -0.00008022 0.00000102 0.00000107
atom 110 type 1 force = 0.00000020 -0.00008198 0.00000123
atom 111 type 1 force = 0.00005162 0.00021131 0.00020056
atom 112 type 1 force = 0.00000248 -0.00000927 -0.00000125
atom 113 type 1 force = -0.00023378 0.00023511 -0.00007270
atom 114 type 1 force = 0.00020333 0.00006130 0.00020657
atom 115 type 1 force = 0.00000067 0.00000166 -0.00008090
atom 116 type 1 force = 0.00019933 0.00021324 0.00005396
atom 117 type 1 force = -0.00008703 -0.00017642 -0.00017478
atom 118 type 1 force = 0.00023497 -0.00023369 -0.00005968
atom 119 type 1 force = 0.00000139 0.00007255 -0.00000267
atom 120 type 1 force = 0.00024796 -0.00025505 0.00000119
atom 121 type 1 force = 0.00021033 -0.00020172 -0.00005284
atom 122 type 1 force = 0.00016957 -0.00009286 0.00016935
atom 123 type 1 force = 0.00001015 -0.00000364 0.00007103
atom 124 type 1 force = 0.00023925 0.00006443 0.00023777
atom 125 type 1 force = -0.00020123 0.00020996 -0.00005134
atom 126 type 1 force = 0.00007286 0.00023344 0.00023259
atom 127 type 1 force = -0.00017022 -0.00009391 -0.00016875
atom 128 type 1 force = -0.00005396 0.00021180 -0.00019842
Total force = 0.133648 Total SCF correction = 0.002282
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 185.94
0.00126402 -0.00000000 -0.00000000 185.94 -0.00 -0.00
0.00000000 0.00126402 0.00000000 0.00 185.94 0.00
-0.00000000 0.00000000 0.00126402 -0.00 0.00 185.94
kinetic stress (kbar) 64678.28 0.00 -0.00
0.00 64678.28 0.00
-0.00 -0.00 64678.28
local stress (kbar) -7007.70 -0.00 -0.00
-0.00 -7007.70 -0.00
-0.00 -0.00 -7007.70
nonloc. stress (kbar) -42988.38 -0.00 -0.00
-0.00 -42988.38 0.00
0.00 0.00 -42988.38
hartree stress (kbar) 31542.75 0.00 0.00
0.00 31542.75 0.00
0.00 0.00 31542.75
exc-cor stress (kbar) -5359.10 0.00 0.00
0.00 -5359.10 -0.00
0.00 -0.00 -5359.10
corecor stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
ewald stress (kbar) -39040.24 0.00 0.00
0.00 -39040.24 0.00
0.00 0.00 -39040.24
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
DFT-D3 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
EXX stress (kbar) -1639.67 0.00 0.00
0.00 -1639.67 -0.00
0.00 -0.00 -1639.67
Writing output data file fe0.save/
init_run : 93.49s CPU 134.10s WALL ( 1 calls)
electrons : 13559.33s CPU 19003.46s WALL ( 5 calls)
forces : 59.69s CPU 165.80s WALL ( 1 calls)
stress : 6792.60s CPU 14848.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 88.14s CPU 127.32s WALL ( 1 calls)
wfcinit:atom : 0.13s CPU 0.19s WALL ( 2 calls)
wfcinit:wfcr : 87.56s CPU 126.49s WALL ( 2 calls)
potinit : 2.49s CPU 3.72s WALL ( 1 calls)
hinit0 : 1.02s CPU 1.16s WALL ( 1 calls)
Called by electrons:
c_bands : 12278.95s CPU 17048.31s WALL ( 35 calls)
sum_band : 1183.01s CPU 1767.40s WALL ( 35 calls)
v_of_rho : 71.42s CPU 121.49s WALL ( 36 calls)
v_h : 3.46s CPU 6.74s WALL ( 36 calls)
v_xc : 67.95s CPU 114.65s WALL ( 36 calls)
mix_rho : 13.11s CPU 23.18s WALL ( 35 calls)
Called by c_bands:
init_us_2 : 27.37s CPU 225.62s WALL ( 146 calls)
regterg : 12153.39s CPU 16687.30s WALL ( 70 calls)
Called by sum_band:
Called by *egterg:
h_psi : 7420.65s CPU 10763.60s WALL ( 307 calls)
g_psi : 7.70s CPU 7.71s WALL ( 235 calls)
rdiaghg : 2573.58s CPU 3349.02s WALL ( 295 calls)
regterg:over : 981.87s CPU 1192.53s WALL ( 235 calls)
regterg:upda : 598.52s CPU 679.69s WALL ( 235 calls)
regterg:last : 408.28s CPU 496.63s WALL ( 74 calls)
rdiaghg:chol : 36.18s CPU 89.73s WALL ( 295 calls)
rdiaghg:inve : 40.61s CPU 41.06s WALL ( 295 calls)
rdiaghg:para : 386.24s CPU 504.50s WALL ( 590 calls)
Called by h_psi:
h_psi:pot : 6753.34s CPU 9997.97s WALL ( 307 calls)
h_psi:calbec : 935.22s CPU 1288.76s WALL ( 307 calls)
vloc_psi : 5029.08s CPU 7898.52s WALL ( 307 calls)
add_vuspsi : 789.04s CPU 810.68s WALL ( 307 calls)
General routines
calbec : 1495.97s CPU 2558.21s WALL ( 518 calls)
fft : 57.82s CPU 127.87s WALL ( 666 calls)
ffts : 10.32s CPU 21.45s WALL ( 142 calls)
fftw : 5531.13s CPU 8966.35s WALL ( 211066 calls)
fftc : 59863.59s CPU 147806.44s WALL ( 9106428 calls)
fftcw : 347.61s CPU 971.91s WALL ( 21912 calls)
interpolate : 11.82s CPU 24.12s WALL ( 72 calls)
Parallel routines
fft_scatt_xy : 1909.33s CPU 1935.35s WALL ( 9340214 calls)
fft_scatt_yz : 47218.78s CPU 139051.93s WALL ( 9340214 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 67.91s CPU 321.87s WALL ( 5 calls)
vexx : 58993.70s CPU 139893.81s WALL ( 10 calls)
matcalc : 498.49s CPU 1180.13s WALL ( 201 calls)
aceupdate : 13.86s CPU 39.29s WALL ( 10 calls)
vexxace : 831.29s CPU 1049.19s WALL ( 173 calls)
aceinit : 59161.36s CPU 140671.24s WALL ( 10 calls)
PWSCF : 22h12m CPU 2d 0h49m WALL
This run was terminated on: 11:31:48 24Sep2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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