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ebands.abo
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.Version 10.3.4.6 of ABINIT, released Nov 2024.
.(MPI version, prepared for a aarch64_darwin23.5.0_gnu14.2 computer)
.Copyright (C) 1998-2024 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 20 Feb 2025.
- ( at 17h58 )
- input file -> ebands.abi
- output file -> ebands.abo
- root for input files -> ebandsi
- root for output files -> ebandso
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 5
lnmax = 5 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 50
mpw = 911 nfft = 27000 nkpt = 198
================================================================================
P This job should need less than 11.169 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.516 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
- iomode 3
acell 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 3.00000000E+01 Hartree
- fftalg 312
iscf -2
istwfk 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 5 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 11
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.78571429E-02 0.00000000E+00 1.78571429E-02
3.57142857E-02 0.00000000E+00 3.57142857E-02
5.35714286E-02 0.00000000E+00 5.35714286E-02
7.14285714E-02 0.00000000E+00 7.14285714E-02
8.92857143E-02 0.00000000E+00 8.92857143E-02
1.07142857E-01 0.00000000E+00 1.07142857E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
1.42857143E-01 0.00000000E+00 1.42857143E-01
1.60714286E-01 0.00000000E+00 1.60714286E-01
1.78571429E-01 0.00000000E+00 1.78571429E-01
1.96428571E-01 0.00000000E+00 1.96428571E-01
2.14285714E-01 0.00000000E+00 2.14285714E-01
2.32142857E-01 0.00000000E+00 2.32142857E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
2.67857143E-01 0.00000000E+00 2.67857143E-01
2.85714286E-01 0.00000000E+00 2.85714286E-01
3.03571429E-01 0.00000000E+00 3.03571429E-01
3.21428571E-01 0.00000000E+00 3.21428571E-01
3.39285714E-01 0.00000000E+00 3.39285714E-01
3.57142857E-01 0.00000000E+00 3.57142857E-01
3.75000000E-01 0.00000000E+00 3.75000000E-01
3.92857143E-01 0.00000000E+00 3.92857143E-01
4.10714286E-01 0.00000000E+00 4.10714286E-01
4.28571429E-01 0.00000000E+00 4.28571429E-01
4.46428571E-01 0.00000000E+00 4.46428571E-01
4.64285714E-01 0.00000000E+00 4.64285714E-01
4.82142857E-01 0.00000000E+00 4.82142857E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 1.78571429E-02 5.17857143E-01
5.00000000E-01 3.57142857E-02 5.35714286E-01
5.00000000E-01 5.35714286E-02 5.53571429E-01
5.00000000E-01 7.14285714E-02 5.71428571E-01
5.00000000E-01 8.92857143E-02 5.89285714E-01
5.00000000E-01 1.07142857E-01 6.07142857E-01
5.00000000E-01 1.25000000E-01 6.25000000E-01
5.00000000E-01 1.42857143E-01 6.42857143E-01
5.00000000E-01 1.60714286E-01 6.60714286E-01
5.00000000E-01 1.78571429E-01 6.78571429E-01
5.00000000E-01 1.96428571E-01 6.96428571E-01
5.00000000E-01 2.14285714E-01 7.14285714E-01
5.00000000E-01 2.32142857E-01 7.32142857E-01
5.00000000E-01 2.50000000E-01 7.50000000E-01
4.87500000E-01 2.62500000E-01 7.50000000E-01
4.75000000E-01 2.75000000E-01 7.50000000E-01
4.62500000E-01 2.87500000E-01 7.50000000E-01
4.50000000E-01 3.00000000E-01 7.50000000E-01
4.37500000E-01 3.12500000E-01 7.50000000E-01
4.25000000E-01 3.25000000E-01 7.50000000E-01
4.12500000E-01 3.37500000E-01 7.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt -11
P mkmem 50
natom 2
nband 6
nbdbuf 2
ndivsm 10
ngfft 30 30 30
nkpt 198
nsym 48
ntypat 2
prtden 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolwfr 1.00000000E-22
typat 1 2
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 198, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 911, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename: getden from: gso_DEN.nc
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24447
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 37.782398 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Li.psp8
- pspatm: opening atomic psp file Li.psp8
- Li ONCVPSP-3.2.3.1 r_core= 1.40824 1.10935
- 3.00000 3.00000 170503 znucl, zion, pspdat
8 11 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 2.74345787
--- l ekb(1:nproj) -->
0 -4.951544 -1.544797
1 -2.250662 -0.474685
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is F.psp8
- pspatm: opening atomic psp file F.psp8
- F ONCVPSP-3.2.3.1 r_core= 1.30942 1.45782 1.60379
- 9.00000 7.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 4.87626060
--- l ekb(1:nproj) -->
0 6.519403 1.070094
1 -3.955629 -1.291931
2 -2.441503
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file ebandso_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.44E-23 5.02E-23 3.45E-23 3.80E-23 3.51E-23 3.96E-23
-1.5451E+00 -7.7056E-01 -4.0649E-02 -4.0649E-02 -4.0649E-02 2.8619E-01
Non-SCF case, kpt 2 ( 0.01786 0.00000 0.01786), residuals and eigenvalues=
6.82E-23 8.98E-23 2.71E-23 6.08E-23 3.05E-23 1.00E-23
-1.5450E+00 -7.7050E-01 -4.0952E-02 -4.0762E-02 -4.0762E-02 2.8668E-01
Non-SCF case, kpt 3 ( 0.03571 0.00000 0.03571), residuals and eigenvalues=
6.78E-23 1.57E-23 1.21E-23 5.20E-23 8.84E-23 1.25E-23
-1.5450E+00 -7.7032E-01 -4.1859E-02 -4.1101E-02 -4.1101E-02 2.8816E-01
Non-SCF case, kpt 4 ( 0.05357 0.00000 0.05357), residuals and eigenvalues=
8.52E-24 7.76E-23 6.28E-23 1.56E-23 2.02E-23 6.33E-23
-1.5450E+00 -7.7003E-01 -4.3635E-02 -4.1680E-02 -4.1680E-02 2.9055E-01
Non-SCF case, kpt 5 ( 0.07143 0.00000 0.07143), residuals and eigenvalues=
3.99E-23 2.37E-23 6.82E-23 2.41E-23 4.24E-23 6.02E-23
-1.5449E+00 -7.6961E-01 -4.5617E-02 -4.2370E-02 -4.2370E-02 2.9395E-01
Non-SCF case, kpt 6 ( 0.08929 0.00000 0.08929), residuals and eigenvalues=
2.81E-23 2.39E-23 9.74E-23 3.64E-23 6.79E-23 3.53E-23
-1.5449E+00 -7.6908E-01 -4.8280E-02 -4.3352E-02 -4.3352E-02 2.9826E-01
Non-SCF case, kpt 7 ( 0.10714 0.00000 0.10714), residuals and eigenvalues=
4.87E-23 9.76E-23 3.59E-23 3.02E-23 5.75E-23 4.60E-23
-1.5448E+00 -7.6844E-01 -5.1454E-02 -4.4466E-02 -4.4466E-02 3.0347E-01
Non-SCF case, kpt 8 ( 0.12500 0.00000 0.12500), residuals and eigenvalues=
5.69E-23 7.53E-23 5.81E-23 3.40E-23 8.26E-23 8.63E-23
-1.5447E+00 -7.6769E-01 -5.5155E-02 -4.5812E-02 -4.5812E-02 3.0952E-01
Non-SCF case, kpt 9 ( 0.14286 0.00000 0.14286), residuals and eigenvalues=
2.71E-23 2.98E-23 8.72E-23 1.03E-23 3.45E-23 1.24E-23
-1.5446E+00 -7.6684E-01 -5.9336E-02 -4.7455E-02 -4.7455E-02 3.1635E-01
Non-SCF case, kpt 10 ( 0.16071 0.00000 0.16071), residuals and eigenvalues=
2.88E-23 2.80E-23 9.36E-23 1.41E-23 9.85E-23 4.43E-23
-1.5445E+00 -7.6589E-01 -6.3925E-02 -4.9093E-02 -4.9093E-02 3.2397E-01
Non-SCF case, kpt 11 ( 0.17857 0.00000 0.17857), residuals and eigenvalues=
1.55E-23 4.67E-23 1.11E-23 4.83E-23 8.01E-23 6.62E-23
-1.5443E+00 -7.6483E-01 -6.8562E-02 -5.0810E-02 -5.0810E-02 3.3237E-01
Non-SCF case, kpt 12 ( 0.19643 0.00000 0.19643), residuals and eigenvalues=
2.00E-23 7.51E-23 1.25E-23 7.06E-23 2.39E-23 3.95E-23
-1.5442E+00 -7.6370E-01 -7.3879E-02 -5.2651E-02 -5.2651E-02 3.4135E-01
Non-SCF case, kpt 13 ( 0.21429 0.00000 0.21429), residuals and eigenvalues=
5.35E-23 1.88E-23 5.50E-23 2.74E-23 9.02E-23 1.45E-23
-1.5441E+00 -7.6249E-01 -7.9545E-02 -5.4582E-02 -5.4582E-02 3.5089E-01
Non-SCF case, kpt 14 ( 0.23214 0.00000 0.23214), residuals and eigenvalues=
6.91E-23 9.41E-23 6.37E-23 2.67E-23 5.49E-23 3.99E-23
-1.5439E+00 -7.6122E-01 -8.5143E-02 -5.6473E-02 -5.6473E-02 3.6098E-01
Non-SCF case, kpt 15 ( 0.25000 0.00000 0.25000), residuals and eigenvalues=
8.08E-23 8.40E-23 7.56E-23 4.01E-23 8.45E-23 3.60E-23
-1.5438E+00 -7.5989E-01 -9.1058E-02 -5.8439E-02 -5.8439E-02 3.7149E-01
Non-SCF case, kpt 16 ( 0.26786 0.00000 0.26786), residuals and eigenvalues=
5.37E-23 9.64E-23 7.96E-23 4.90E-23 8.72E-24 1.35E-23
-1.5436E+00 -7.5853E-01 -9.7023E-02 -6.0394E-02 -6.0394E-02 3.8236E-01
Non-SCF case, kpt 17 ( 0.28571 0.00000 0.28571), residuals and eigenvalues=
5.48E-23 3.10E-23 1.35E-23 5.08E-23 3.12E-23 3.41E-23
-1.5435E+00 -7.5716E-01 -1.0307E-01 -6.2330E-02 -6.2330E-02 3.9337E-01
Non-SCF case, kpt 18 ( 0.30357 0.00000 0.30357), residuals and eigenvalues=
2.33E-23 3.38E-23 3.98E-23 2.12E-23 7.18E-23 6.69E-20
-1.5434E+00 -7.5577E-01 -1.0883E-01 -6.4181E-02 -6.4181E-02 4.0473E-01
Non-SCF case, kpt 19 ( 0.32143 0.00000 0.32143), residuals and eigenvalues=
9.56E-23 7.72E-23 2.43E-23 2.70E-23 2.52E-23 9.62E-19
-1.5432E+00 -7.5440E-01 -1.1437E-01 -6.5775E-02 -6.5775E-02 4.1619E-01
Non-SCF case, kpt 20 ( 0.33929 0.00000 0.33929), residuals and eigenvalues=
1.34E-23 6.49E-23 2.34E-23 1.69E-23 1.96E-23 5.20E-17
-1.5431E+00 -7.5308E-01 -1.1979E-01 -6.7464E-02 -6.7464E-02 4.2754E-01
Non-SCF case, kpt 21 ( 0.35714 0.00000 0.35714), residuals and eigenvalues=
7.67E-23 5.17E-23 9.68E-23 1.35E-23 8.90E-23 6.00E-16
-1.5430E+00 -7.5183E-01 -1.2504E-01 -6.9173E-02 -6.9173E-02 4.3843E-01
Non-SCF case, kpt 22 ( 0.37500 0.00000 0.37500), residuals and eigenvalues=
8.14E-23 3.62E-23 4.78E-23 1.17E-23 9.38E-23 2.44E-13
-1.5429E+00 -7.5065E-01 -1.2972E-01 -7.0604E-02 -7.0604E-02 4.4929E-01
Non-SCF case, kpt 23 ( 0.39286 0.00000 0.39286), residuals and eigenvalues=
2.42E-23 4.62E-23 9.47E-23 1.30E-23 2.36E-23 2.76E-13
-1.5428E+00 -7.4959E-01 -1.3404E-01 -7.1879E-02 -7.1879E-02 4.5960E-01
Non-SCF case, kpt 24 ( 0.41071 0.00000 0.41071), residuals and eigenvalues=
2.36E-23 3.85E-23 8.20E-23 1.36E-23 2.55E-23 5.71E-12
-1.5428E+00 -7.4864E-01 -1.3771E-01 -7.2979E-02 -7.2979E-02 4.6931E-01
Non-SCF case, kpt 25 ( 0.42857 0.00000 0.42857), residuals and eigenvalues=
2.44E-23 2.58E-23 8.72E-23 8.14E-23 7.74E-23 9.99E-11
-1.5427E+00 -7.4783E-01 -1.4079E-01 -7.3893E-02 -7.3893E-02 4.7808E-01
Non-SCF case, kpt 26 ( 0.44643 0.00000 0.44643), residuals and eigenvalues=
2.51E-23 1.66E-23 9.66E-23 7.78E-23 2.16E-23 1.16E-09
-1.5426E+00 -7.4719E-01 -1.4323E-01 -7.4611E-02 -7.4611E-02 4.8559E-01
Non-SCF case, kpt 27 ( 0.46429 0.00000 0.46429), residuals and eigenvalues=
1.96E-23 1.77E-23 9.09E-23 3.15E-23 4.08E-23 8.93E-10
-1.5426E+00 -7.4673E-01 -1.4502E-01 -7.5236E-02 -7.5236E-02 4.9143E-01
Non-SCF case, kpt 28 ( 0.48214 0.00000 0.48214), residuals and eigenvalues=
7.57E-23 4.34E-23 6.34E-23 4.93E-23 3.60E-23 6.93E-11
-1.5426E+00 -7.4645E-01 -1.4619E-01 -7.5531E-02 -7.5531E-02 4.9510E-01
Non-SCF case, kpt 29 ( 0.50000 0.00000 0.50000), residuals and eigenvalues=
3.66E-23 7.01E-24 4.53E-23 2.42E-23 1.23E-23 6.57E-09
-1.5426E+00 -7.4635E-01 -1.4652E-01 -7.5603E-02 -7.5603E-02 4.9653E-01
Non-SCF case, kpt 30 ( 0.50000 0.01786 0.51786), residuals and eigenvalues=
1.61E-23 1.47E-23 9.76E-23 2.07E-23 4.74E-23 8.84E-09
-1.5426E+00 -7.4636E-01 -1.4631E-01 -7.5884E-02 -7.5521E-02 4.9655E-01
Non-SCF case, kpt 31 ( 0.50000 0.03571 0.53571), residuals and eigenvalues=
7.11E-23 9.94E-23 9.14E-23 1.22E-23 5.27E-23 5.47E-08
-1.5426E+00 -7.4639E-01 -1.4575E-01 -7.6642E-02 -7.5288E-02 4.9653E-01
Non-SCF case, kpt 32 ( 0.50000 0.05357 0.55357), residuals and eigenvalues=
1.90E-23 1.92E-23 7.99E-23 2.44E-23 4.01E-23 3.44E-08
-1.5426E+00 -7.4644E-01 -1.4479E-01 -7.7978E-02 -7.4901E-02 4.9665E-01
Non-SCF case, kpt 33 ( 0.50000 0.07143 0.57143), residuals and eigenvalues=
1.97E-23 2.07E-23 5.87E-23 5.82E-23 2.08E-23 2.66E-07
-1.5426E+00 -7.4651E-01 -1.4332E-01 -7.9671E-02 -7.4357E-02 4.9700E-01
Non-SCF case, kpt 34 ( 0.50000 0.08929 0.58929), residuals and eigenvalues=
1.78E-23 2.20E-23 8.52E-23 9.26E-23 6.16E-23 9.47E-07
-1.5426E+00 -7.4660E-01 -1.4162E-01 -8.1858E-02 -7.3710E-02 4.9726E-01
Non-SCF case, kpt 35 ( 0.50000 0.10714 0.60714), residuals and eigenvalues=
9.13E-23 1.20E-23 1.68E-23 2.36E-23 7.63E-23 5.38E-06
-1.5426E+00 -7.4669E-01 -1.3958E-01 -8.4444E-02 -7.2849E-02 4.9763E-01
Non-SCF case, kpt 36 ( 0.50000 0.12500 0.62500), residuals and eigenvalues=
9.83E-23 2.51E-23 1.00E-23 6.21E-23 6.79E-23 6.50E-06
-1.5426E+00 -7.4679E-01 -1.3720E-01 -8.7391E-02 -7.2096E-02 4.9814E-01
Non-SCF case, kpt 37 ( 0.50000 0.14286 0.64286), residuals and eigenvalues=
1.69E-23 1.55E-23 5.58E-23 4.46E-23 5.86E-23 1.80E-04
-1.5426E+00 -7.4689E-01 -1.3458E-01 -9.0691E-02 -7.1451E-02 4.9886E-01
Non-SCF case, kpt 38 ( 0.50000 0.16071 0.66071), residuals and eigenvalues=
1.70E-23 2.00E-23 1.02E-23 4.65E-23 9.25E-23 1.17E-04
-1.5426E+00 -7.4699E-01 -1.3161E-01 -9.4195E-02 -7.0728E-02 4.9954E-01
Non-SCF case, kpt 39 ( 0.50000 0.17857 0.67857), residuals and eigenvalues=
2.80E-23 2.85E-23 3.06E-23 8.22E-23 5.83E-23 2.82E-06
-1.5426E+00 -7.4707E-01 -1.2839E-01 -9.7878E-02 -7.0084E-02 5.0034E-01
Non-SCF case, kpt 40 ( 0.50000 0.19643 0.69643), residuals and eigenvalues=
6.33E-23 3.26E-23 1.36E-23 2.92E-23 9.25E-23 2.13E-06
-1.5426E+00 -7.4714E-01 -1.2492E-01 -1.0173E-01 -6.9512E-02 5.0157E-01
Non-SCF case, kpt 41 ( 0.50000 0.21429 0.71429), residuals and eigenvalues=
2.33E-23 7.19E-23 2.51E-23 3.64E-23 6.52E-23 1.87E-05
-1.5426E+00 -7.4720E-01 -1.2128E-01 -1.0567E-01 -6.9026E-02 5.0330E-01
Non-SCF case, kpt 42 ( 0.50000 0.23214 0.73214), residuals and eigenvalues=
3.20E-23 5.31E-23 4.76E-23 4.54E-23 1.02E-22 5.16E-05
-1.5426E+00 -7.4723E-01 -1.1749E-01 -1.0964E-01 -6.8768E-02 5.0596E-01
Non-SCF case, kpt 43 ( 0.50000 0.25000 0.75000), residuals and eigenvalues=
5.96E-23 4.52E-23 5.85E-23 6.76E-23 2.70E-22 2.23E-13
-1.5426E+00 -7.4724E-01 -1.1361E-01 -1.1361E-01 -6.8776E-02 5.0682E-01
Non-SCF case, kpt 44 ( 0.48750 0.26250 0.75000), residuals and eigenvalues=
8.47E-23 8.23E-23 5.02E-23 4.75E-23 1.91E-22 3.12E-05
-1.5426E+00 -7.4726E-01 -1.1620E-01 -1.1077E-01 -6.8638E-02 5.0680E-01
Non-SCF case, kpt 45 ( 0.47500 0.27500 0.75000), residuals and eigenvalues=
8.39E-23 7.84E-23 1.69E-23 8.62E-23 3.83E-22 4.03E-05
-1.5426E+00 -7.4731E-01 -1.1865E-01 -1.0801E-01 -6.8512E-02 5.0565E-01
Non-SCF case, kpt 46 ( 0.46250 0.28750 0.75000), residuals and eigenvalues=
3.38E-23 8.37E-23 2.09E-23 1.05E-23 5.99E-22 4.24E-06
-1.5426E+00 -7.4738E-01 -1.2086E-01 -1.0535E-01 -6.8295E-02 5.0397E-01
Non-SCF case, kpt 47 ( 0.45000 0.30000 0.75000), residuals and eigenvalues=
9.32E-23 1.68E-23 1.30E-23 5.32E-23 1.31E-23 4.56E-06
-1.5426E+00 -7.4746E-01 -1.2284E-01 -1.0288E-01 -6.8064E-02 5.0127E-01
Non-SCF case, kpt 48 ( 0.43750 0.31250 0.75000), residuals and eigenvalues=
4.05E-23 5.33E-23 3.77E-23 1.21E-23 1.89E-22 2.61E-06
-1.5426E+00 -7.4755E-01 -1.2454E-01 -1.0073E-01 -6.7707E-02 4.9778E-01
Non-SCF case, kpt 49 ( 0.42500 0.32500 0.75000), residuals and eigenvalues=
7.20E-24 1.92E-23 1.45E-23 9.15E-23 2.06E-22 2.96E-06
-1.5426E+00 -7.4764E-01 -1.2599E-01 -9.8937E-02 -6.7328E-02 4.9437E-01
Non-SCF case, kpt 50 ( 0.41250 0.33750 0.75000), residuals and eigenvalues=
1.72E-23 1.79E-23 4.63E-23 5.74E-23 1.54E-22 8.82E-07
-1.5426E+00 -7.4771E-01 -1.2710E-01 -9.7531E-02 -6.7003E-02 4.9135E-01
Non-SCF case, kpt 51 ( 0.40000 0.35000 0.75000), residuals and eigenvalues=
4.93E-23 6.17E-23 9.54E-23 2.44E-23 3.10E-22 1.30E-06
-1.5426E+00 -7.4776E-01 -1.2786E-01 -9.6436E-02 -6.6529E-02 4.8911E-01
Non-SCF case, kpt 52 ( 0.38750 0.36250 0.75000), residuals and eigenvalues=
6.83E-23 2.36E-23 4.14E-23 5.50E-23 4.37E-22 1.11E-08
-1.5426E+00 -7.4780E-01 -1.2839E-01 -9.5803E-02 -6.6250E-02 4.8767E-01
Non-SCF case, kpt 53 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
9.07E-23 2.77E-23 8.09E-23 6.02E-23 8.26E-23 1.10E-07
-1.5426E+00 -7.4781E-01 -1.2858E-01 -9.5614E-02 -6.6260E-02 4.8718E-01
Non-SCF case, kpt 54 ( 0.36250 0.36250 0.72500), residuals and eigenvalues=
7.26E-23 2.49E-23 7.17E-23 2.90E-23 9.65E-23 5.21E-10
-1.5426E+00 -7.4820E-01 -1.2509E-01 -9.8316E-02 -6.4568E-02 4.7722E-01
Non-SCF case, kpt 55 ( 0.35000 0.35000 0.70000), residuals and eigenvalues=
8.41E-23 1.52E-23 2.04E-23 1.94E-23 1.54E-22 3.39E-11
-1.5426E+00 -7.4864E-01 -1.2134E-01 -1.0077E-01 -6.2759E-02 4.6747E-01
Non-SCF case, kpt 56 ( 0.33750 0.33750 0.67500), residuals and eigenvalues=
5.95E-23 5.73E-23 7.56E-24 5.19E-23 5.18E-21 1.88E-10
-1.5427E+00 -7.4915E-01 -1.1747E-01 -1.0308E-01 -6.1034E-02 4.5792E-01
Non-SCF case, kpt 57 ( 0.32500 0.32500 0.65000), residuals and eigenvalues=
6.66E-23 2.09E-23 4.48E-23 3.63E-23 4.26E-23 3.71E-11
-1.5427E+00 -7.4973E-01 -1.1339E-01 -1.0482E-01 -5.9201E-02 4.4874E-01
Non-SCF case, kpt 58 ( 0.31250 0.31250 0.62500), residuals and eigenvalues=
6.15E-24 5.54E-23 9.93E-24 7.42E-24 5.08E-22 4.49E-13
-1.5427E+00 -7.5037E-01 -1.0912E-01 -1.0624E-01 -5.7332E-02 4.3975E-01
Non-SCF case, kpt 59 ( 0.30000 0.30000 0.60000), residuals and eigenvalues=
8.68E-23 3.15E-23 3.66E-23 4.97E-23 1.64E-22 8.75E-13
-1.5428E+00 -7.5109E-01 -1.0728E-01 -1.0482E-01 -5.5660E-02 4.3096E-01
Non-SCF case, kpt 60 ( 0.28750 0.28750 0.57500), residuals and eigenvalues=
9.40E-23 1.81E-23 7.74E-23 6.54E-23 1.74E-23 4.56E-16
-1.5429E+00 -7.5187E-01 -1.0796E-01 -1.0045E-01 -5.3922E-02 4.2237E-01
Non-SCF case, kpt 61 ( 0.27500 0.27500 0.55000), residuals and eigenvalues=
8.20E-23 5.35E-23 3.52E-23 3.05E-23 3.79E-23 3.14E-17
-1.5430E+00 -7.5272E-01 -1.0802E-01 -9.6066E-02 -5.2260E-02 4.1404E-01
Non-SCF case, kpt 62 ( 0.26250 0.26250 0.52500), residuals and eigenvalues=
5.06E-23 2.27E-23 7.75E-23 3.84E-23 6.79E-23 7.96E-18
-1.5431E+00 -7.5362E-01 -1.0748E-01 -9.1670E-02 -5.0671E-02 4.0593E-01
Non-SCF case, kpt 63 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
3.46E-23 1.73E-23 4.42E-23 2.74E-23 4.31E-23 2.00E-17
-1.5431E+00 -7.5458E-01 -1.0648E-01 -8.7317E-02 -4.9184E-02 3.9799E-01
Non-SCF case, kpt 64 ( 0.23750 0.23750 0.47500), residuals and eigenvalues=
2.90E-23 7.34E-23 7.46E-23 7.61E-23 1.65E-23 7.21E-19
-1.5432E+00 -7.5559E-01 -1.0493E-01 -8.2885E-02 -4.7795E-02 3.9024E-01
Non-SCF case, kpt 65 ( 0.22500 0.22500 0.45000), residuals and eigenvalues=
2.30E-23 9.16E-23 3.21E-23 3.86E-23 1.37E-23 3.63E-19
-1.5433E+00 -7.5664E-01 -1.0288E-01 -7.8713E-02 -4.6541E-02 3.8259E-01
Non-SCF case, kpt 66 ( 0.21250 0.21250 0.42500), residuals and eigenvalues=
2.68E-23 6.41E-23 5.27E-23 6.38E-23 2.05E-23 1.43E-20
-1.5435E+00 -7.5773E-01 -1.0035E-01 -7.4743E-02 -4.5503E-02 3.7505E-01
Non-SCF case, kpt 67 ( 0.20000 0.20000 0.40000), residuals and eigenvalues=
5.96E-23 4.45E-23 3.52E-23 1.42E-23 1.60E-21 2.52E-19
-1.5436E+00 -7.5883E-01 -9.7202E-02 -7.0826E-02 -4.4477E-02 3.6777E-01
Non-SCF case, kpt 68 ( 0.18750 0.18750 0.37500), residuals and eigenvalues=
2.75E-23 1.37E-23 1.30E-23 6.83E-23 4.57E-23 1.19E-22
-1.5437E+00 -7.5994E-01 -9.3860E-02 -6.7230E-02 -4.3714E-02 3.6042E-01
Non-SCF case, kpt 69 ( 0.17500 0.17500 0.35000), residuals and eigenvalues=
1.96E-23 8.79E-23 1.31E-23 2.99E-23 8.02E-23 1.99E-23
-1.5438E+00 -7.6105E-01 -9.0022E-02 -6.3765E-02 -4.2988E-02 3.5318E-01
Non-SCF case, kpt 70 ( 0.16250 0.16250 0.32500), residuals and eigenvalues=
3.72E-23 9.55E-23 6.94E-23 4.59E-23 1.55E-22 1.34E-23
-1.5440E+00 -7.6215E-01 -8.5803E-02 -6.0575E-02 -4.2469E-02 3.4608E-01
Non-SCF case, kpt 71 ( 0.15000 0.15000 0.30000), residuals and eigenvalues=
2.90E-23 2.78E-23 3.20E-23 4.53E-23 2.01E-23 8.28E-24
-1.5441E+00 -7.6323E-01 -8.1556E-02 -5.7612E-02 -4.2052E-02 3.3906E-01
Non-SCF case, kpt 72 ( 0.13750 0.13750 0.27500), residuals and eigenvalues=
1.97E-23 2.45E-23 4.50E-23 1.60E-23 7.18E-23 3.16E-23
-1.5442E+00 -7.6426E-01 -7.6820E-02 -5.4827E-02 -4.1656E-02 3.3220E-01
Non-SCF case, kpt 73 ( 0.12500 0.12500 0.25000), residuals and eigenvalues=
4.48E-23 1.59E-23 2.94E-23 1.99E-23 6.25E-23 6.70E-23
-1.5444E+00 -7.6525E-01 -7.2288E-02 -5.2360E-02 -4.1403E-02 3.2551E-01
Non-SCF case, kpt 74 ( 0.11250 0.11250 0.22500), residuals and eigenvalues=
4.87E-23 3.77E-23 3.35E-23 7.97E-24 2.12E-23 2.30E-23
-1.5445E+00 -7.6619E-01 -6.7634E-02 -5.0110E-02 -4.1208E-02 3.1908E-01
Non-SCF case, kpt 75 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
4.13E-23 5.09E-23 2.32E-23 8.90E-23 7.42E-24 6.52E-23
-1.5446E+00 -7.6705E-01 -6.2957E-02 -4.8106E-02 -4.1066E-02 3.1299E-01
Non-SCF case, kpt 76 ( 0.08750 0.08750 0.17500), residuals and eigenvalues=
1.75E-23 4.11E-23 4.62E-23 5.57E-23 5.28E-23 5.98E-23
-1.5447E+00 -7.6784E-01 -5.8451E-02 -4.6215E-02 -4.0974E-02 3.0732E-01
Non-SCF case, kpt 77 ( 0.07500 0.07500 0.15000), residuals and eigenvalues=
3.11E-23 6.10E-23 3.55E-23 2.70E-23 4.48E-23 4.17E-23
-1.5448E+00 -7.6853E-01 -5.4235E-02 -4.4708E-02 -4.0924E-02 3.0212E-01
Non-SCF case, kpt 78 ( 0.06250 0.06250 0.12500), residuals and eigenvalues=
4.69E-23 2.47E-23 5.85E-23 8.67E-23 2.14E-23 5.57E-23
-1.5449E+00 -7.6914E-01 -5.0395E-02 -4.3441E-02 -4.0774E-02 2.9752E-01
Non-SCF case, kpt 79 ( 0.05000 0.05000 0.10000), residuals and eigenvalues=
5.96E-23 2.38E-23 4.76E-23 6.03E-23 1.24E-23 2.68E-23
-1.5450E+00 -7.6964E-01 -4.7083E-02 -4.2412E-02 -4.0774E-02 2.9357E-01
Non-SCF case, kpt 80 ( 0.03750 0.03750 0.07500), residuals and eigenvalues=
6.73E-23 2.37E-23 8.30E-23 6.17E-23 7.81E-23 1.61E-23
-1.5450E+00 -7.7004E-01 -4.4413E-02 -4.1660E-02 -4.0700E-02 2.9041E-01
Non-SCF case, kpt 81 ( 0.02500 0.02500 0.05000), residuals and eigenvalues=
6.80E-23 1.95E-23 6.53E-23 3.11E-23 6.00E-23 1.54E-23
-1.5450E+00 -7.7033E-01 -4.2284E-02 -4.1095E-02 -4.0630E-02 2.8810E-01
Non-SCF case, kpt 82 ( 0.01250 0.01250 0.02500), residuals and eigenvalues=
6.89E-23 9.93E-23 6.13E-23 1.81E-23 4.30E-23 1.10E-23
-1.5450E+00 -7.7050E-01 -4.1061E-02 -4.0760E-02 -4.0644E-02 2.8667E-01
Non-SCF case, kpt 83 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.44E-23 5.02E-23 3.45E-23 3.80E-23 3.51E-23 3.96E-23
-1.5451E+00 -7.7056E-01 -4.0649E-02 -4.0649E-02 -4.0649E-02 2.8619E-01
Non-SCF case, kpt 84 ( 0.02083 0.02083 0.02083), residuals and eigenvalues=
6.96E-23 9.81E-23 3.88E-23 5.53E-23 3.35E-23 1.33E-23
-1.5450E+00 -7.7050E-01 -4.1119E-02 -4.0684E-02 -4.0684E-02 2.8669E-01
Non-SCF case, kpt 85 ( 0.04167 0.04167 0.04167), residuals and eigenvalues=
7.07E-23 1.89E-23 4.50E-23 7.31E-23 4.36E-23 3.04E-23
-1.5450E+00 -7.7032E-01 -4.2514E-02 -4.0789E-02 -4.0789E-02 2.8818E-01
Non-SCF case, kpt 86 ( 0.06250 0.06250 0.06250), residuals and eigenvalues=
4.52E-23 2.64E-23 2.23E-23 9.08E-23 3.85E-23 1.58E-23
-1.5450E+00 -7.7002E-01 -4.4824E-02 -4.1005E-02 -4.1005E-02 2.9057E-01
Non-SCF case, kpt 87 ( 0.08333 0.08333 0.08333), residuals and eigenvalues=
9.40E-23 2.12E-23 9.81E-23 2.99E-23 1.70E-23 8.10E-23
-1.5450E+00 -7.6961E-01 -4.8011E-02 -4.1314E-02 -4.1314E-02 2.9379E-01
Non-SCF case, kpt 88 ( 0.10417 0.10417 0.10417), residuals and eigenvalues=
3.86E-23 5.42E-23 1.32E-23 1.64E-23 6.08E-23 2.73E-24
-1.5449E+00 -7.6909E-01 -5.1798E-02 -4.1576E-02 -4.1576E-02 2.9777E-01
Non-SCF case, kpt 89 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
2.69E-23 3.68E-23 5.60E-23 8.94E-23 3.20E-23 7.71E-24
-1.5448E+00 -7.6847E-01 -5.6248E-02 -4.2035E-02 -4.2035E-02 3.0230E-01
Non-SCF case, kpt 90 ( 0.14583 0.14583 0.14583), residuals and eigenvalues=
3.07E-23 3.07E-23 1.42E-23 7.75E-23 9.11E-23 8.31E-24
-1.5447E+00 -7.6776E-01 -6.1166E-02 -4.2443E-02 -4.2443E-02 3.0730E-01
Non-SCF case, kpt 91 ( 0.16667 0.16667 0.16667), residuals and eigenvalues=
6.54E-23 5.89E-23 1.91E-23 3.78E-23 1.23E-23 3.23E-23
-1.5446E+00 -7.6697E-01 -6.6475E-02 -4.3000E-02 -4.3000E-02 3.1256E-01
Non-SCF case, kpt 92 ( 0.18750 0.18750 0.18750), residuals and eigenvalues=
9.63E-23 2.35E-23 5.97E-24 6.54E-23 8.21E-23 3.43E-23
-1.5445E+00 -7.6610E-01 -7.2034E-02 -4.3377E-02 -4.3377E-02 3.1798E-01
Non-SCF case, kpt 93 ( 0.20833 0.20833 0.20833), residuals and eigenvalues=
2.46E-23 3.17E-23 1.56E-23 9.75E-23 1.99E-23 4.41E-23
-1.5444E+00 -7.6519E-01 -7.7727E-02 -4.3864E-02 -4.3864E-02 3.2336E-01
Non-SCF case, kpt 94 ( 0.22917 0.22917 0.22917), residuals and eigenvalues=
4.22E-23 4.39E-23 7.79E-24 9.50E-23 9.77E-23 4.88E-23
-1.5442E+00 -7.6423E-01 -8.3340E-02 -4.4372E-02 -4.4372E-02 3.2853E-01
Non-SCF case, kpt 95 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
4.74E-23 4.74E-23 1.85E-23 2.58E-23 1.87E-23 1.87E-23
-1.5441E+00 -7.6325E-01 -8.9119E-02 -4.4892E-02 -4.4892E-02 3.3335E-01
Non-SCF case, kpt 96 ( 0.27083 0.27083 0.27083), residuals and eigenvalues=
7.40E-23 4.18E-23 4.89E-23 9.34E-23 4.50E-23 4.74E-23
-1.5440E+00 -7.6226E-01 -9.4704E-02 -4.5345E-02 -4.5345E-02 3.3772E-01
Non-SCF case, kpt 97 ( 0.29167 0.29167 0.29167), residuals and eigenvalues=
3.38E-23 4.69E-23 2.80E-23 1.67E-23 9.75E-24 1.60E-23
-1.5438E+00 -7.6128E-01 -1.0015E-01 -4.5822E-02 -4.5822E-02 3.4146E-01
Non-SCF case, kpt 98 ( 0.31250 0.31250 0.31250), residuals and eigenvalues=
5.56E-23 4.00E-23 5.14E-23 3.94E-23 4.99E-23 5.65E-23
-1.5437E+00 -7.6032E-01 -1.0530E-01 -4.6304E-02 -4.6304E-02 3.4463E-01
Non-SCF case, kpt 99 ( 0.33333 0.33333 0.33333), residuals and eigenvalues=
4.15E-23 3.01E-23 1.31E-23 2.34E-23 3.41E-23 8.93E-23
-1.5436E+00 -7.5941E-01 -1.1018E-01 -4.6785E-02 -4.6785E-02 3.4710E-01
Non-SCF case, kpt 100 ( 0.35417 0.35417 0.35417), residuals and eigenvalues=
6.21E-23 2.89E-23 9.82E-23 6.28E-23 6.95E-23 4.15E-23
-1.5435E+00 -7.5855E-01 -1.1439E-01 -4.7061E-02 -4.7061E-02 3.4902E-01
Non-SCF case, kpt 101 ( 0.37500 0.37500 0.37500), residuals and eigenvalues=
7.71E-23 2.82E-23 2.92E-23 2.37E-23 4.75E-23 3.50E-23
-1.5434E+00 -7.5777E-01 -1.1830E-01 -4.7438E-02 -4.7438E-02 3.5039E-01
Non-SCF case, kpt 102 ( 0.39583 0.39583 0.39583), residuals and eigenvalues=
5.15E-23 3.88E-23 4.52E-23 5.95E-23 7.32E-23 2.10E-23
-1.5433E+00 -7.5709E-01 -1.2175E-01 -4.7798E-02 -4.7798E-02 3.5128E-01
Non-SCF case, kpt 103 ( 0.41667 0.41667 0.41667), residuals and eigenvalues=
6.71E-23 3.40E-23 5.39E-23 7.65E-23 7.52E-23 3.90E-23
-1.5432E+00 -7.5650E-01 -1.2458E-01 -4.8075E-02 -4.8075E-02 3.5183E-01
Non-SCF case, kpt 104 ( 0.43750 0.43750 0.43750), residuals and eigenvalues=
6.90E-24 6.74E-23 1.75E-23 5.68E-23 1.78E-23 1.12E-23
-1.5431E+00 -7.5603E-01 -1.2677E-01 -4.8167E-02 -4.8167E-02 3.5213E-01
Non-SCF case, kpt 105 ( 0.45833 0.45833 0.45833), residuals and eigenvalues=
3.69E-23 2.44E-23 2.84E-23 4.50E-23 6.61E-23 7.43E-23
-1.5431E+00 -7.5570E-01 -1.2842E-01 -4.8422E-02 -4.8422E-02 3.5226E-01
Non-SCF case, kpt 106 ( 0.47917 0.47917 0.47917), residuals and eigenvalues=
6.84E-24 1.68E-23 6.06E-24 2.60E-23 7.32E-23 5.48E-23
-1.5431E+00 -7.5549E-01 -1.2946E-01 -4.8537E-02 -4.8537E-02 3.5231E-01
Non-SCF case, kpt 107 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
6.06E-23 1.57E-23 2.53E-23 8.53E-23 9.16E-23 5.30E-24
-1.5431E+00 -7.5542E-01 -1.2979E-01 -4.8571E-02 -4.8571E-02 3.5233E-01
Non-SCF case, kpt 108 ( 0.50735 0.48529 0.50735), residuals and eigenvalues=
6.96E-24 1.58E-23 8.89E-23 5.53E-23 2.47E-23 2.69E-23
-1.5431E+00 -7.5537E-01 -1.2971E-01 -4.9063E-02 -4.8675E-02 3.5310E-01
Non-SCF case, kpt 109 ( 0.51471 0.47059 0.51471), residuals and eigenvalues=
1.05E-23 5.21E-23 8.38E-23 8.79E-23 1.92E-23 2.17E-23
-1.5431E+00 -7.5522E-01 -1.2944E-01 -5.0432E-02 -4.8953E-02 3.5541E-01
Non-SCF case, kpt 110 ( 0.52206 0.45588 0.52206), residuals and eigenvalues=
1.56E-23 1.25E-23 2.13E-23 3.10E-23 6.78E-23 4.80E-23
-1.5431E+00 -7.5498E-01 -1.2902E-01 -5.2899E-02 -4.9493E-02 3.5917E-01
Non-SCF case, kpt 111 ( 0.52941 0.44118 0.52941), residuals and eigenvalues=
4.37E-23 1.49E-23 6.18E-23 3.97E-23 4.14E-23 1.59E-23
-1.5430E+00 -7.5464E-01 -1.2842E-01 -5.6076E-02 -5.0187E-02 3.6432E-01
Non-SCF case, kpt 112 ( 0.53676 0.42647 0.53676), residuals and eigenvalues=
9.75E-23 6.10E-23 1.09E-23 6.19E-23 5.70E-23 3.76E-23
-1.5430E+00 -7.5422E-01 -1.2775E-01 -5.9900E-02 -5.1099E-02 3.7073E-01
Non-SCF case, kpt 113 ( 0.54412 0.41176 0.54412), residuals and eigenvalues=
4.40E-24 5.43E-23 4.46E-23 4.00E-23 8.28E-23 2.94E-22
-1.5430E+00 -7.5372E-01 -1.2694E-01 -6.4379E-02 -5.2127E-02 3.7824E-01
Non-SCF case, kpt 114 ( 0.55147 0.39706 0.55147), residuals and eigenvalues=
5.78E-23 7.71E-23 3.59E-23 2.46E-23 5.94E-23 7.07E-22
-1.5429E+00 -7.5317E-01 -1.2603E-01 -6.9226E-02 -5.3185E-02 3.8672E-01
Non-SCF case, kpt 115 ( 0.55882 0.38235 0.55882), residuals and eigenvalues=
2.97E-23 5.83E-23 5.77E-23 6.53E-23 4.77E-23 7.96E-22
-1.5429E+00 -7.5256E-01 -1.2503E-01 -7.4164E-02 -5.4443E-02 3.9602E-01
Non-SCF case, kpt 116 ( 0.56618 0.36765 0.56618), residuals and eigenvalues=
6.99E-23 7.03E-23 9.79E-23 4.15E-23 3.14E-22 1.91E-19
-1.5428E+00 -7.5193E-01 -1.2401E-01 -7.9286E-02 -5.5830E-02 4.0593E-01
Non-SCF case, kpt 117 ( 0.57353 0.35294 0.57353), residuals and eigenvalues=
6.15E-24 1.63E-23 1.59E-23 3.77E-23 8.13E-24 9.74E-19
-1.5428E+00 -7.5129E-01 -1.2311E-01 -8.4240E-02 -5.7253E-02 4.1631E-01
Non-SCF case, kpt 118 ( 0.58088 0.33824 0.58088), residuals and eigenvalues=
9.08E-23 1.82E-23 6.27E-23 7.92E-23 6.62E-23 5.20E-15
-1.5428E+00 -7.5064E-01 -1.2227E-01 -8.8787E-02 -5.8664E-02 4.2701E-01
Non-SCF case, kpt 119 ( 0.58824 0.32353 0.58824), residuals and eigenvalues=
5.73E-23 2.97E-23 8.66E-23 2.37E-23 3.19E-22 1.83E-13
-1.5427E+00 -7.5002E-01 -1.2191E-01 -9.2693E-02 -5.9982E-02 4.3785E-01
Non-SCF case, kpt 120 ( 0.59559 0.30882 0.59559), residuals and eigenvalues=
2.66E-23 8.01E-23 5.21E-23 6.23E-23 4.56E-22 7.91E-14
-1.5427E+00 -7.4943E-01 -1.2203E-01 -9.5565E-02 -6.1381E-02 4.4869E-01
Non-SCF case, kpt 121 ( 0.60294 0.29412 0.60294), residuals and eigenvalues=
3.25E-23 6.60E-23 7.10E-23 1.23E-23 9.08E-22 7.55E-11
-1.5427E+00 -7.4890E-01 -1.2294E-01 -9.7204E-02 -6.2737E-02 4.5937E-01
Non-SCF case, kpt 122 ( 0.61029 0.27941 0.61029), residuals and eigenvalues=
3.81E-23 8.17E-23 4.42E-23 1.21E-23 6.65E-22 5.00E-08
-1.5426E+00 -7.4844E-01 -1.2452E-01 -9.7591E-02 -6.4068E-02 4.6969E-01
Non-SCF case, kpt 123 ( 0.61765 0.26471 0.61765), residuals and eigenvalues=
3.67E-23 2.01E-23 2.40E-23 1.06E-23 1.15E-22 1.19E-06
-1.5426E+00 -7.4807E-01 -1.2647E-01 -9.6950E-02 -6.5190E-02 4.7934E-01
Non-SCF case, kpt 124 ( 0.62500 0.25000 0.62500), residuals and eigenvalues=
2.65E-23 4.21E-23 9.00E-23 8.92E-24 4.43E-22 1.81E-09
-1.5426E+00 -7.4781E-01 -1.2858E-01 -9.5614E-02 -6.6260E-02 4.8718E-01
Non-SCF case, kpt 125 ( 0.61250 0.25000 0.63750), residuals and eigenvalues=
8.06E-23 1.94E-23 4.50E-23 3.59E-23 3.06E-22 9.03E-07
-1.5426E+00 -7.4780E-01 -1.2839E-01 -9.5803E-02 -6.6250E-02 4.8768E-01
Non-SCF case, kpt 126 ( 0.60000 0.25000 0.65000), residuals and eigenvalues=
1.82E-23 1.09E-23 9.24E-23 1.59E-23 9.52E-23 6.04E-06
-1.5426E+00 -7.4776E-01 -1.2786E-01 -9.6436E-02 -6.6529E-02 4.8918E-01
Non-SCF case, kpt 127 ( 0.58750 0.25000 0.66250), residuals and eigenvalues=
1.79E-23 2.67E-23 3.65E-23 7.44E-23 4.65E-23 2.35E-06
-1.5426E+00 -7.4771E-01 -1.2710E-01 -9.7531E-02 -6.7003E-02 4.9138E-01
Non-SCF case, kpt 128 ( 0.57500 0.25000 0.67500), residuals and eigenvalues=
2.77E-23 2.94E-23 1.35E-23 8.97E-23 4.69E-22 1.81E-05
-1.5426E+00 -7.4764E-01 -1.2599E-01 -9.8937E-02 -6.7328E-02 4.9470E-01
Non-SCF case, kpt 129 ( 0.56250 0.25000 0.68750), residuals and eigenvalues=
7.29E-24 6.83E-23 1.79E-23 9.74E-24 4.51E-22 5.79E-06
-1.5426E+00 -7.4755E-01 -1.2454E-01 -1.0073E-01 -6.7707E-02 4.9782E-01
Non-SCF case, kpt 130 ( 0.55000 0.25000 0.70000), residuals and eigenvalues=
1.32E-23 8.17E-23 4.27E-23 1.85E-23 3.31E-23 2.78E-06
-1.5426E+00 -7.4746E-01 -1.2284E-01 -1.0288E-01 -6.8064E-02 5.0124E-01
Non-SCF case, kpt 131 ( 0.53750 0.25000 0.71250), residuals and eigenvalues=
1.12E-23 7.42E-23 4.59E-23 3.49E-23 1.07E-22 6.56E-06
-1.5426E+00 -7.4738E-01 -1.2086E-01 -1.0535E-01 -6.8295E-02 5.0399E-01
Non-SCF case, kpt 132 ( 0.52500 0.25000 0.72500), residuals and eigenvalues=
8.97E-24 7.19E-23 3.20E-23 1.95E-23 7.62E-23 3.05E-05
-1.5426E+00 -7.4731E-01 -1.1865E-01 -1.0801E-01 -6.8512E-02 5.0496E-01
Non-SCF case, kpt 133 ( 0.51250 0.25000 0.73750), residuals and eigenvalues=
6.52E-24 9.22E-23 2.98E-23 1.57E-23 7.18E-23 1.47E-05
-1.5426E+00 -7.4726E-01 -1.1620E-01 -1.1077E-01 -6.8638E-02 5.0570E-01
Non-SCF case, kpt 134 ( 0.50000 0.25000 0.75000), residuals and eigenvalues=
5.96E-23 4.52E-23 5.85E-23 6.76E-23 2.70E-22 2.23E-13
-1.5426E+00 -7.4724E-01 -1.1361E-01 -1.1361E-01 -6.8776E-02 5.0682E-01
Non-SCF case, kpt 135 ( 0.50000 0.26250 0.73750), residuals and eigenvalues=
6.82E-24 5.52E-23 3.75E-23 7.17E-23 6.15E-23 2.08E-06
-1.5426E+00 -7.4729E-01 -1.1375E-01 -1.1321E-01 -6.8610E-02 5.0489E-01
Non-SCF case, kpt 136 ( 0.50000 0.27500 0.72500), residuals and eigenvalues=
7.92E-23 5.85E-23 7.96E-23 4.00E-23 2.88E-22 1.17E-04
-1.5426E+00 -7.4744E-01 -1.1409E-01 -1.1216E-01 -6.8037E-02 5.0133E-01
Non-SCF case, kpt 137 ( 0.50000 0.28750 0.71250), residuals and eigenvalues=
1.92E-23 3.85E-23 9.05E-23 3.80E-23 1.07E-23 1.57E-06
-1.5426E+00 -7.4770E-01 -1.1475E-01 -1.1056E-01 -6.7266E-02 4.9102E-01
Non-SCF case, kpt 138 ( 0.50000 0.30000 0.70000), residuals and eigenvalues=
6.56E-23 5.03E-23 2.02E-23 3.68E-23 1.37E-22 5.68E-08
-1.5426E+00 -7.4805E-01 -1.1563E-01 -1.0824E-01 -6.6261E-02 4.8126E-01
Non-SCF case, kpt 139 ( 0.50000 0.31250 0.68750), residuals and eigenvalues=
7.09E-23 1.56E-23 4.08E-23 3.88E-23 1.78E-23 6.31E-11
-1.5426E+00 -7.4847E-01 -1.1661E-01 -1.0520E-01 -6.4993E-02 4.7066E-01
Non-SCF case, kpt 140 ( 0.50000 0.32500 0.67500), residuals and eigenvalues=
3.14E-23 3.48E-23 8.40E-23 5.95E-23 7.13E-22 2.10E-08
-1.5427E+00 -7.4897E-01 -1.1783E-01 -1.0174E-01 -6.3615E-02 4.5950E-01
Non-SCF case, kpt 141 ( 0.50000 0.33750 0.66250), residuals and eigenvalues=
7.92E-23 7.38E-24 9.52E-23 3.09E-23 3.79E-22 3.31E-11
-1.5427E+00 -7.4953E-01 -1.1902E-01 -9.7719E-02 -6.2135E-02 4.4819E-01
Non-SCF case, kpt 142 ( 0.50000 0.35000 0.65000), residuals and eigenvalues=
1.89E-23 1.75E-23 1.98E-23 4.67E-23 5.17E-22 4.24E-14
-1.5427E+00 -7.5013E-01 -1.2027E-01 -9.3197E-02 -6.0537E-02 4.3693E-01
Non-SCF case, kpt 143 ( 0.50000 0.36250 0.63750), residuals and eigenvalues=
4.51E-23 3.45E-23 4.29E-23 4.42E-23 1.11E-22 1.50E-13
-1.5428E+00 -7.5076E-01 -1.2155E-01 -8.8548E-02 -5.8999E-02 4.2575E-01
Non-SCF case, kpt 144 ( 0.50000 0.37500 0.62500), residuals and eigenvalues=
3.52E-23 6.07E-23 6.68E-23 1.90E-23 2.46E-23 5.43E-19
-1.5428E+00 -7.5140E-01 -1.2278E-01 -8.3560E-02 -5.7442E-02 4.1494E-01
Non-SCF case, kpt 145 ( 0.50000 0.38750 0.61250), residuals and eigenvalues=
4.99E-23 6.90E-23 5.75E-23 1.93E-23 7.71E-23 1.70E-22
-1.5429E+00 -7.5204E-01 -1.2397E-01 -7.8514E-02 -5.5968E-02 4.0455E-01
Non-SCF case, kpt 146 ( 0.50000 0.40000 0.60000), residuals and eigenvalues=
3.48E-23 1.80E-23 3.05E-23 5.05E-23 3.68E-21 7.21E-19
-1.5429E+00 -7.5265E-01 -1.2503E-01 -7.3377E-02 -5.4526E-02 3.9476E-01
Non-SCF case, kpt 147 ( 0.50000 0.41250 0.58750), residuals and eigenvalues=
3.92E-23 1.39E-23 1.57E-23 1.19E-23 4.30E-23 5.18E-20
-1.5429E+00 -7.5324E-01 -1.2612E-01 -6.8536E-02 -5.3234E-02 3.8564E-01
Non-SCF case, kpt 148 ( 0.50000 0.42500 0.57500), residuals and eigenvalues=
7.57E-23 6.76E-23 4.23E-23 2.43E-23 6.90E-23 6.23E-23
-1.5430E+00 -7.5378E-01 -1.2700E-01 -6.3788E-02 -5.2024E-02 3.7739E-01
Non-SCF case, kpt 149 ( 0.50000 0.43750 0.56250), residuals and eigenvalues=
9.56E-23 4.21E-23 2.74E-23 9.13E-24 1.70E-21 1.06E-22
-1.5430E+00 -7.5426E-01 -1.2780E-01 -5.9492E-02 -5.1010E-02 3.7010E-01
Non-SCF case, kpt 150 ( 0.50000 0.45000 0.55000), residuals and eigenvalues=
4.60E-23 4.84E-23 6.05E-23 5.06E-23 7.70E-23 4.94E-23
-1.5430E+00 -7.5466E-01 -1.2846E-01 -5.5787E-02 -5.0064E-02 3.6391E-01
Non-SCF case, kpt 151 ( 0.50000 0.46250 0.53750), residuals and eigenvalues=
2.03E-23 3.47E-23 1.35E-23 1.64E-23 2.50E-23 1.94E-23
-1.5431E+00 -7.5499E-01 -1.2905E-01 -5.2731E-02 -4.9442E-02 3.5893E-01
Non-SCF case, kpt 152 ( 0.50000 0.47500 0.52500), residuals and eigenvalues=
1.19E-23 4.90E-23 7.61E-23 1.04E-23 3.02E-23 8.42E-23
-1.5431E+00 -7.5523E-01 -1.2945E-01 -5.0364E-02 -4.8933E-02 3.5530E-01
Non-SCF case, kpt 153 ( 0.50000 0.48750 0.51250), residuals and eigenvalues=
6.90E-24 1.58E-23 1.98E-23 1.18E-23 7.21E-23 2.31E-23
-1.5431E+00 -7.5538E-01 -1.2971E-01 -4.9045E-02 -4.8671E-02 3.5307E-01
Non-SCF case, kpt 154 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
6.06E-23 1.57E-23 2.53E-23 8.53E-23 9.16E-23 5.30E-24
-1.5431E+00 -7.5542E-01 -1.2979E-01 -4.8571E-02 -4.8571E-02 3.5233E-01
Non-SCF case, kpt 155 ( 0.49265 0.49265 0.51471), residuals and eigenvalues=
6.88E-24 1.64E-23 7.73E-23 4.73E-23 6.21E-23 2.73E-23
-1.5431E+00 -7.5537E-01 -1.2971E-01 -4.9063E-02 -4.8675E-02 3.5310E-01
Non-SCF case, kpt 156 ( 0.48529 0.48529 0.52941), residuals and eigenvalues=
5.58E-24 9.20E-23 7.74E-23 9.32E-24 1.89E-23 8.67E-23
-1.5431E+00 -7.5522E-01 -1.2944E-01 -5.0432E-02 -4.8953E-02 3.5541E-01
Non-SCF case, kpt 157 ( 0.47794 0.47794 0.54412), residuals and eigenvalues=
7.11E-24 4.73E-23 4.58E-23 6.76E-23 6.83E-23 6.92E-23
-1.5431E+00 -7.5498E-01 -1.2902E-01 -5.2899E-02 -4.9493E-02 3.5917E-01
Non-SCF case, kpt 158 ( 0.47059 0.47059 0.55882), residuals and eigenvalues=
1.48E-23 2.48E-23 4.17E-23 7.46E-23 7.41E-24 3.18E-23
-1.5430E+00 -7.5464E-01 -1.2842E-01 -5.6076E-02 -5.0187E-02 3.6432E-01
Non-SCF case, kpt 159 ( 0.46324 0.46324 0.57353), residuals and eigenvalues=
7.19E-23 9.48E-23 4.08E-23 1.15E-23 4.27E-22 4.30E-23
-1.5430E+00 -7.5422E-01 -1.2775E-01 -5.9900E-02 -5.1099E-02 3.7073E-01
Non-SCF case, kpt 160 ( 0.45588 0.45588 0.58824), residuals and eigenvalues=
9.23E-23 6.62E-23 9.72E-23 5.12E-23 2.97E-21 4.84E-22
-1.5430E+00 -7.5372E-01 -1.2694E-01 -6.4379E-02 -5.2127E-02 3.7824E-01
Non-SCF case, kpt 161 ( 0.44853 0.44853 0.60294), residuals and eigenvalues=
1.60E-23 3.12E-23 3.27E-23 6.46E-23 5.92E-23 9.49E-22
-1.5429E+00 -7.5317E-01 -1.2603E-01 -6.9226E-02 -5.3185E-02 3.8672E-01
Non-SCF case, kpt 162 ( 0.44118 0.44118 0.61765), residuals and eigenvalues=
4.34E-23 5.32E-23 9.36E-23 1.32E-23 5.44E-23 2.98E-23
-1.5429E+00 -7.5256E-01 -1.2503E-01 -7.4164E-02 -5.4443E-02 3.9602E-01
Non-SCF case, kpt 163 ( 0.43382 0.43382 0.63235), residuals and eigenvalues=
1.35E-23 1.81E-23 6.27E-23 4.64E-23 9.48E-23 1.61E-18
-1.5428E+00 -7.5193E-01 -1.2401E-01 -7.9286E-02 -5.5830E-02 4.0593E-01
Non-SCF case, kpt 164 ( 0.42647 0.42647 0.64706), residuals and eigenvalues=
3.52E-23 6.64E-23 1.46E-23 6.95E-23 6.65E-22 2.51E-18
-1.5428E+00 -7.5129E-01 -1.2311E-01 -8.4240E-02 -5.7253E-02 4.1631E-01
Non-SCF case, kpt 165 ( 0.41912 0.41912 0.66176), residuals and eigenvalues=
3.95E-23 7.32E-23 3.19E-23 5.67E-23 2.30E-22 9.24E-15
-1.5428E+00 -7.5064E-01 -1.2227E-01 -8.8787E-02 -5.8664E-02 4.2701E-01
Non-SCF case, kpt 166 ( 0.41176 0.41176 0.67647), residuals and eigenvalues=
9.99E-24 2.16E-23 5.39E-23 9.33E-23 5.40E-23 8.12E-13
-1.5427E+00 -7.5002E-01 -1.2191E-01 -9.2693E-02 -5.9982E-02 4.3785E-01
Non-SCF case, kpt 167 ( 0.40441 0.40441 0.69118), residuals and eigenvalues=
5.23E-23 5.92E-23 4.16E-23 6.17E-24 7.67E-22 1.01E-12
-1.5427E+00 -7.4943E-01 -1.2203E-01 -9.5565E-02 -6.1381E-02 4.4869E-01
Non-SCF case, kpt 168 ( 0.39706 0.39706 0.70588), residuals and eigenvalues=
3.01E-23 1.97E-23 4.86E-23 2.16E-23 2.73E-23 4.65E-13
-1.5427E+00 -7.4890E-01 -1.2294E-01 -9.7204E-02 -6.2737E-02 4.5937E-01
Non-SCF case, kpt 169 ( 0.38971 0.38971 0.72059), residuals and eigenvalues=
1.15E-23 3.96E-23 3.80E-23 3.44E-23 1.00E-22 1.37E-08
-1.5426E+00 -7.4844E-01 -1.2452E-01 -9.7591E-02 -6.4068E-02 4.6969E-01
Non-SCF case, kpt 170 ( 0.38235 0.38235 0.73529), residuals and eigenvalues=
3.57E-23 4.78E-23 7.81E-23 4.69E-23 3.57E-22 1.83E-07
-1.5426E+00 -7.4807E-01 -1.2647E-01 -9.6950E-02 -6.5190E-02 4.7933E-01
Non-SCF case, kpt 171 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
9.07E-23 2.77E-23 8.09E-23 6.02E-23 8.26E-23 1.10E-07
-1.5426E+00 -7.4781E-01 -1.2858E-01 -9.5614E-02 -6.6260E-02 4.8718E-01
Non-SCF case, kpt 172 ( 0.38971 0.36765 0.74265), residuals and eigenvalues=
6.58E-23 3.86E-23 7.37E-23 4.95E-23 2.32E-23 5.42E-07
-1.5426E+00 -7.4792E-01 -1.2741E-01 -9.6524E-02 -6.5795E-02 4.8401E-01
Non-SCF case, kpt 173 ( 0.40441 0.36029 0.73529), residuals and eigenvalues=
8.49E-23 7.87E-23 1.46E-23 4.26E-23 3.22E-23 8.07E-08
-1.5426E+00 -7.4803E-01 -1.2602E-01 -9.7630E-02 -6.5453E-02 4.8082E-01
Non-SCF case, kpt 174 ( 0.41912 0.35294 0.72794), residuals and eigenvalues=
8.52E-23 7.32E-23 4.70E-23 5.99E-23 8.81E-23 3.84E-07
-1.5426E+00 -7.4814E-01 -1.2442E-01 -9.8902E-02 -6.5327E-02 4.7795E-01
Non-SCF case, kpt 175 ( 0.43382 0.34559 0.72059), residuals and eigenvalues=
4.61E-23 1.79E-23 5.37E-23 5.20E-23 2.35E-23 3.46E-09
-1.5426E+00 -7.4824E-01 -1.2266E-01 -1.0027E-01 -6.5202E-02 4.7553E-01
Non-SCF case, kpt 176 ( 0.44853 0.33824 0.71324), residuals and eigenvalues=
6.06E-23 4.30E-23 9.32E-23 6.41E-23 1.74E-23 5.76E-11
-1.5426E+00 -7.4833E-01 -1.2085E-01 -1.0172E-01 -6.5105E-02 4.7357E-01
Non-SCF case, kpt 177 ( 0.46324 0.33088 0.70588), residuals and eigenvalues=
8.95E-23 6.64E-23 7.73E-23 3.37E-23 2.07E-22 1.06E-09
-1.5426E+00 -7.4840E-01 -1.1910E-01 -1.0315E-01 -6.5025E-02 4.7211E-01
Non-SCF case, kpt 178 ( 0.47794 0.32353 0.69853), residuals and eigenvalues=
3.89E-23 7.78E-23 6.99E-23 5.14E-23 4.24E-23 9.41E-11
-1.5426E+00 -7.4845E-01 -1.1768E-01 -1.0438E-01 -6.5027E-02 4.7116E-01
Non-SCF case, kpt 179 ( 0.49265 0.31618 0.69118), residuals and eigenvalues=
2.60E-23 7.17E-23 3.79E-23 6.14E-24 1.91E-22 5.69E-09
-1.5426E+00 -7.4847E-01 -1.1678E-01 -1.0514E-01 -6.5014E-02 4.7069E-01
Non-SCF case, kpt 180 ( 0.50735 0.30882 0.68382), residuals and eigenvalues=
8.78E-23 4.29E-23 4.24E-23 4.17E-23 6.07E-22 4.42E-07
-1.5426E+00 -7.4847E-01 -1.1678E-01 -1.0514E-01 -6.5014E-02 4.7069E-01
Non-SCF case, kpt 181 ( 0.52206 0.30147 0.67647), residuals and eigenvalues=
1.56E-23 5.72E-23 1.81E-23 4.11E-23 7.09E-23 6.23E-09
-1.5426E+00 -7.4845E-01 -1.1768E-01 -1.0438E-01 -6.5027E-02 4.7116E-01
Non-SCF case, kpt 182 ( 0.53676 0.29412 0.66912), residuals and eigenvalues=
6.30E-23 3.77E-23 8.49E-23 2.08E-23 2.76E-22 5.62E-09
-1.5426E+00 -7.4840E-01 -1.1910E-01 -1.0315E-01 -6.5025E-02 4.7211E-01
Non-SCF case, kpt 183 ( 0.55147 0.28676 0.66176), residuals and eigenvalues=
5.73E-23 2.53E-23 5.34E-23 5.83E-24 5.39E-22 3.55E-10
-1.5426E+00 -7.4833E-01 -1.2085E-01 -1.0172E-01 -6.5105E-02 4.7357E-01
Non-SCF case, kpt 184 ( 0.56618 0.27941 0.65441), residuals and eigenvalues=
7.35E-23 2.41E-23 5.73E-24 5.65E-24 2.80E-23 1.98E-09
-1.5426E+00 -7.4824E-01 -1.2266E-01 -1.0027E-01 -6.5202E-02 4.7553E-01
Non-SCF case, kpt 185 ( 0.58088 0.27206 0.64706), residuals and eigenvalues=
6.06E-23 2.97E-23 2.53E-23 4.31E-23 4.92E-23 5.33E-09
-1.5426E+00 -7.4814E-01 -1.2442E-01 -9.8902E-02 -6.5327E-02 4.7795E-01
Non-SCF case, kpt 186 ( 0.59559 0.26471 0.63971), residuals and eigenvalues=
1.05E-23 9.40E-23 2.33E-23 7.72E-24 8.40E-22 4.28E-07
-1.5426E+00 -7.4803E-01 -1.2602E-01 -9.7630E-02 -6.5453E-02 4.8082E-01
Non-SCF case, kpt 187 ( 0.61029 0.25735 0.63235), residuals and eigenvalues=
5.47E-23 9.43E-23 8.38E-23 7.13E-23 6.60E-24 5.06E-06
-1.5426E+00 -7.4792E-01 -1.2741E-01 -9.6524E-02 -6.5795E-02 4.8402E-01
Non-SCF case, kpt 188 ( 0.62500 0.25000 0.62500), residuals and eigenvalues=
2.65E-23 4.21E-23 9.00E-23 8.92E-24 4.43E-22 1.81E-09
-1.5426E+00 -7.4781E-01 -1.2858E-01 -9.5614E-02 -6.6260E-02 4.8718E-01
Non-SCF case, kpt 189 ( 0.61250 0.22500 0.61250), residuals and eigenvalues=
2.76E-23 1.44E-23 2.12E-23 3.72E-23 1.22E-22 1.98E-05
-1.5426E+00 -7.4748E-01 -1.3178E-01 -9.2725E-02 -6.7850E-02 4.9771E-01
Non-SCF case, kpt 190 ( 0.60000 0.20000 0.60000), residuals and eigenvalues=
2.17E-23 2.28E-23 4.89E-23 9.98E-23 2.56E-22 2.22E-04
-1.5426E+00 -7.4721E-01 -1.3478E-01 -8.9961E-02 -6.9452E-02 5.0415E-01
Non-SCF case, kpt 191 ( 0.58750 0.17500 0.58750), residuals and eigenvalues=
3.82E-23 2.09E-23 7.34E-23 3.71E-23 4.44E-23 1.12E-05
-1.5426E+00 -7.4698E-01 -1.3742E-01 -8.6973E-02 -7.0769E-02 4.9808E-01
Non-SCF case, kpt 192 ( 0.57500 0.15000 0.57500), residuals and eigenvalues=
1.08E-23 9.17E-24 9.49E-24 8.10E-23 2.73E-23 2.47E-06
-1.5426E+00 -7.4679E-01 -1.3979E-01 -8.4415E-02 -7.2047E-02 4.9747E-01
Non-SCF case, kpt 193 ( 0.56250 0.12500 0.56250), residuals and eigenvalues=
2.58E-23 3.75E-23 2.04E-23 1.26E-23 6.06E-23 1.15E-06
-1.5426E+00 -7.4664E-01 -1.4179E-01 -8.1951E-02 -7.3000E-02 4.9713E-01
Non-SCF case, kpt 194 ( 0.55000 0.10000 0.55000), residuals and eigenvalues=
1.78E-23 2.29E-23 7.33E-23 5.36E-23 8.08E-23 1.56E-07
-1.5426E+00 -7.4653E-01 -1.4345E-01 -7.9795E-02 -7.3890E-02 4.9687E-01
Non-SCF case, kpt 195 ( 0.53750 0.07500 0.53750), residuals and eigenvalues=
6.92E-23 2.28E-23 1.52E-23 2.33E-23 4.45E-23 8.85E-08
-1.5426E+00 -7.4644E-01 -1.4476E-01 -7.8023E-02 -7.4590E-02 4.9669E-01
Non-SCF case, kpt 196 ( 0.52500 0.05000 0.52500), residuals and eigenvalues=
2.15E-23 1.42E-23 1.77E-23 7.28E-23 6.26E-23 6.38E-08
-1.5426E+00 -7.4639E-01 -1.4574E-01 -7.6716E-02 -7.5211E-02 4.9657E-01
Non-SCF case, kpt 197 ( 0.51250 0.02500 0.51250), residuals and eigenvalues=
2.39E-23 3.23E-23 5.30E-23 2.82E-23 2.10E-23 9.28E-10
-1.5426E+00 -7.4636E-01 -1.4633E-01 -7.5941E-02 -7.5505E-02 4.9653E-01
Non-SCF case, kpt 198 ( 0.50000 0.00000 0.50000), residuals and eigenvalues=
3.66E-23 7.01E-24 4.53E-23 2.42E-23 1.23E-23 6.57E-09
-1.5426E+00 -7.4635E-01 -1.4652E-01 -7.5603E-02 -7.5603E-02 4.9653E-01
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8375000, 3.8375000, ]
- [ 3.8375000, 0.0000000, 3.8375000, ]
- [ 3.8375000, 3.8375000, 0.0000000, ]
lattice_lengths: [ 5.42704, 5.42704, 5.42704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1302517E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.983E-23, diffor: 0.000E+00, }
etotal : -3.19829261E+01
entropy : 0.00000000E+00
fermie : -4.06486899E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.31044713
2 2.00000 7.08570743
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.180E-24; max= 99.831E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.03071753796412 2.03071753796412 2.03071753796412
length scales= 7.675000000000 7.675000000000 7.675000000000 bohr
= 4.061435075928 4.061435075928 4.061435075928 angstroms
prteigrs : about to open file ebandso_EIG
Eigenvalues (hartree) for nkpt= 198 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.54506 -0.77056 -0.04065 -0.04065 -0.04065 0.28619
kpt# 2, nband= 6, wtk= 1.00000, kpt= 0.0179 0.0000 0.0179 (reduced coord)
-1.54505 -0.77050 -0.04095 -0.04076 -0.04076 0.28668
kpt# 3, nband= 6, wtk= 1.00000, kpt= 0.0357 0.0000 0.0357 (reduced coord)
-1.54502 -0.77032 -0.04186 -0.04110 -0.04110 0.28816
kpt# 4, nband= 6, wtk= 1.00000, kpt= 0.0536 0.0000 0.0536 (reduced coord)
-1.54501 -0.77003 -0.04364 -0.04168 -0.04168 0.29055
kpt# 5, nband= 6, wtk= 1.00000, kpt= 0.0714 0.0000 0.0714 (reduced coord)
-1.54493 -0.76961 -0.04562 -0.04237 -0.04237 0.29395
kpt# 6, nband= 6, wtk= 1.00000, kpt= 0.0893 0.0000 0.0893 (reduced coord)
-1.54486 -0.76908 -0.04828 -0.04335 -0.04335 0.29826
kpt# 7, nband= 6, wtk= 1.00000, kpt= 0.1071 0.0000 0.1071 (reduced coord)
-1.54477 -0.76844 -0.05145 -0.04447 -0.04447 0.30347
kpt# 8, nband= 6, wtk= 1.00000, kpt= 0.1250 0.0000 0.1250 (reduced coord)
-1.54467 -0.76769 -0.05516 -0.04581 -0.04581 0.30952
kpt# 9, nband= 6, wtk= 1.00000, kpt= 0.1429 0.0000 0.1429 (reduced coord)
-1.54459 -0.76684 -0.05934 -0.04746 -0.04746 0.31635
kpt# 10, nband= 6, wtk= 1.00000, kpt= 0.1607 0.0000 0.1607 (reduced coord)
-1.54447 -0.76589 -0.06393 -0.04909 -0.04909 0.32397
kpt# 11, nband= 6, wtk= 1.00000, kpt= 0.1786 0.0000 0.1786 (reduced coord)
-1.54431 -0.76483 -0.06856 -0.05081 -0.05081 0.33237
kpt# 12, nband= 6, wtk= 1.00000, kpt= 0.1964 0.0000 0.1964 (reduced coord)
-1.54418 -0.76370 -0.07388 -0.05265 -0.05265 0.34135
kpt# 13, nband= 6, wtk= 1.00000, kpt= 0.2143 0.0000 0.2143 (reduced coord)
-1.54406 -0.76249 -0.07955 -0.05458 -0.05458 0.35089
kpt# 14, nband= 6, wtk= 1.00000, kpt= 0.2321 0.0000 0.2321 (reduced coord)
-1.54390 -0.76122 -0.08514 -0.05647 -0.05647 0.36098
kpt# 15, nband= 6, wtk= 1.00000, kpt= 0.2500 0.0000 0.2500 (reduced coord)
-1.54376 -0.75989 -0.09106 -0.05844 -0.05844 0.37149
kpt# 16, nband= 6, wtk= 1.00000, kpt= 0.2679 0.0000 0.2679 (reduced coord)
-1.54362 -0.75853 -0.09702 -0.06039 -0.06039 0.38236
kpt# 17, nband= 6, wtk= 1.00000, kpt= 0.2857 0.0000 0.2857 (reduced coord)
-1.54351 -0.75716 -0.10307 -0.06233 -0.06233 0.39337
kpt# 18, nband= 6, wtk= 1.00000, kpt= 0.3036 0.0000 0.3036 (reduced coord)
-1.54336 -0.75577 -0.10883 -0.06418 -0.06418 0.40473
kpt# 19, nband= 6, wtk= 1.00000, kpt= 0.3214 0.0000 0.3214 (reduced coord)
-1.54319 -0.75440 -0.11437 -0.06578 -0.06578 0.41619
kpt# 20, nband= 6, wtk= 1.00000, kpt= 0.3393 0.0000 0.3393 (reduced coord)
-1.54307 -0.75308 -0.11979 -0.06746 -0.06746 0.42754
kpt# 21, nband= 6, wtk= 1.00000, kpt= 0.3571 0.0000 0.3571 (reduced coord)
-1.54301 -0.75183 -0.12504 -0.06917 -0.06917 0.43843
kpt# 22, nband= 6, wtk= 1.00000, kpt= 0.3750 0.0000 0.3750 (reduced coord)
-1.54291 -0.75065 -0.12972 -0.07060 -0.07060 0.44929
kpt# 23, nband= 6, wtk= 1.00000, kpt= 0.3929 0.0000 0.3929 (reduced coord)
-1.54284 -0.74959 -0.13404 -0.07188 -0.07188 0.45960
kpt# 24, nband= 6, wtk= 1.00000, kpt= 0.4107 0.0000 0.4107 (reduced coord)
-1.54276 -0.74864 -0.13771 -0.07298 -0.07298 0.46931
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kpt# 27, nband= 6, wtk= 1.00000, kpt= 0.4643 0.0000 0.4643 (reduced coord)
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kpt# 28, nband= 6, wtk= 1.00000, kpt= 0.4821 0.0000 0.4821 (reduced coord)
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kpt# 29, nband= 6, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
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kpt# 30, nband= 6, wtk= 1.00000, kpt= 0.5000 0.0179 0.5179 (reduced coord)
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kpt# 31, nband= 6, wtk= 1.00000, kpt= 0.5000 0.0357 0.5357 (reduced coord)
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kpt# 32, nband= 6, wtk= 1.00000, kpt= 0.5000 0.0536 0.5536 (reduced coord)
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kpt# 33, nband= 6, wtk= 1.00000, kpt= 0.5000 0.0714 0.5714 (reduced coord)
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kpt# 34, nband= 6, wtk= 1.00000, kpt= 0.5000 0.0893 0.5893 (reduced coord)
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kpt# 35, nband= 6, wtk= 1.00000, kpt= 0.5000 0.1071 0.6071 (reduced coord)
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kpt# 36, nband= 6, wtk= 1.00000, kpt= 0.5000 0.1250 0.6250 (reduced coord)
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kpt# 37, nband= 6, wtk= 1.00000, kpt= 0.5000 0.1429 0.6429 (reduced coord)
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kpt# 38, nband= 6, wtk= 1.00000, kpt= 0.5000 0.1607 0.6607 (reduced coord)
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kpt# 39, nband= 6, wtk= 1.00000, kpt= 0.5000 0.1786 0.6786 (reduced coord)
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kpt# 40, nband= 6, wtk= 1.00000, kpt= 0.5000 0.1964 0.6964 (reduced coord)
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kpt# 41, nband= 6, wtk= 1.00000, kpt= 0.5000 0.2143 0.7143 (reduced coord)
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kpt# 42, nband= 6, wtk= 1.00000, kpt= 0.5000 0.2321 0.7321 (reduced coord)
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kpt# 43, nband= 6, wtk= 1.00000, kpt= 0.5000 0.2500 0.7500 (reduced coord)
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kpt# 44, nband= 6, wtk= 1.00000, kpt= 0.4875 0.2625 0.7500 (reduced coord)
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kpt# 45, nband= 6, wtk= 1.00000, kpt= 0.4750 0.2750 0.7500 (reduced coord)
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kpt# 46, nband= 6, wtk= 1.00000, kpt= 0.4625 0.2875 0.7500 (reduced coord)
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kpt# 47, nband= 6, wtk= 1.00000, kpt= 0.4500 0.3000 0.7500 (reduced coord)
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kpt# 48, nband= 6, wtk= 1.00000, kpt= 0.4375 0.3125 0.7500 (reduced coord)
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kpt# 49, nband= 6, wtk= 1.00000, kpt= 0.4250 0.3250 0.7500 (reduced coord)
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kpt# 50, nband= 6, wtk= 1.00000, kpt= 0.4125 0.3375 0.7500 (reduced coord)
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kpt# 51, nband= 6, wtk= 1.00000, kpt= 0.4000 0.3500 0.7500 (reduced coord)
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kpt# 52, nband= 6, wtk= 1.00000, kpt= 0.3875 0.3625 0.7500 (reduced coord)
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kpt# 53, nband= 6, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
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kpt# 54, nband= 6, wtk= 1.00000, kpt= 0.3625 0.3625 0.7250 (reduced coord)
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kpt# 55, nband= 6, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord)
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kpt# 56, nband= 6, wtk= 1.00000, kpt= 0.3375 0.3375 0.6750 (reduced coord)
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kpt# 57, nband= 6, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord)
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kpt# 58, nband= 6, wtk= 1.00000, kpt= 0.3125 0.3125 0.6250 (reduced coord)
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kpt# 59, nband= 6, wtk= 1.00000, kpt= 0.3000 0.3000 0.6000 (reduced coord)