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.Version 9.7.5 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu11.2 computer)
.Copyright (C) 1998-2025 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 : Mon 4 Jul 2022.
- ( at 15h38 )
- input file -> /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/BUILDS/develop_pyinv2/tests/Test_suite/tutoplugs_tw90_6_MPI4/tw90_6.abi
- output file -> tw90_6_MPI4.abo
- root for input files -> tw90_6_MPI4i
- root for output files -> tw90_6_MPI4o
- inpspheads : Reading pseudopotential header in XML form from
- /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/La.xml
- inpspheads : Reading pseudopotential header in XML form from
- /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/Cu.xml
- inpspheads : Reading pseudopotential header in XML form from
- /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/O.xml
DATASET 1 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
lnmax = 8 mgfft = 40 mpssoang = 4 mqgrid = 3001
natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 3
occopt = 1 xclevel = 1
- mband = 38 mffmem = 1 mkmem = 7
mpw = 992 nfft = 64000 nkpt = 28
Pmy_natom= 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 56.778 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.107 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================
DATASET 2 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 32
lnmax = 8 mgfft = 40 mpssoang = 4 mqgrid = 3001
natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 3
occopt = 1 xclevel = 1
- mband = 38 mffmem = 1 mkmem = 15
mpw = 992 nfft = 64000 nkpt = 59
Pmy_natom= 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 53.249 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 33.939 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================
DATASET 3 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 32
lnmax = 8 mgfft = 40 mpssoang = 4 mqgrid = 3001
natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 3
occopt = 1 xclevel = 1
- mband = 38 mffmem = 1 mkmem = 128
mpw = 992 nfft = 64000 nkpt = 512
Pmy_natom= 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 167.753 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 294.502 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================
DATASET 4 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 32
lnmax = 8 mgfft = 40 mpssoang = 4 mqgrid = 3001
natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 3
occopt = 1 xclevel = 1
- mband = 38 mffmem = 1 mkmem = 42
mpw = 994 nfft = 64000 nkpt = 168
Pmy_natom= 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 80.735 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 96.830 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.38905500E+02 6.35460000E+01 1.59994000E+01
diemac1 1.20000000E+01
diemac2 1.00000000E+06
diemac3 1.00000000E+06
diemac4 1.00000000E+06
ecut 1.00000000E+01 Hartree
enunit1 0
enunit2 0
enunit3 0
enunit4 1
- fftalg 512
getden1 0
getden2 1
getden3 2
getden4 -2
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 -2
iscf1 17
iscf2 -2
iscf3 -2
iscf4 -2
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ixc -1012
jdtset 1 2 3 4
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4.16666667E-01 -4.16666667E-01 4.16666667E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
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kptopt1 1
kptopt2 1
kptopt3 3
kptopt4 -4
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kptrlatt2 8 0 0 0 8 0 0 0 8
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kptrlen1 4.32931273E+01
kptrlen2 5.77241697E+01
kptrlen3 5.77241697E+01
kptrlen4 3.00000000E+01
P mkmem1 7
P mkmem2 15
P mkmem3 128
P mkmem4 42
natom 7
nband1 38
nband2 38
nband3 38
nband4 38
nbdbuf 4
ndtset 4
ndivsm1 0
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ngfft 40 40 40
ngfftdg 54 54 54
nkpt1 28
nkpt2 59
nkpt3 512
nkpt4 168
nstep1 100
nstep2 100
nstep3 0
nstep4 30
nsym 16
ntypat 3
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pawecutdg 1.80000000E+01 Hartree
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prtvol2 1
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prtwant1 0
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prtwant3 2
prtwant4 0
rprim 3.6077606084E+00 3.6077606084E+00 -1.2478046912E+01
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typat 1 1 2 3 3 3 3
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0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk4 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
w90iniprj1 1
w90iniprj2 1
w90iniprj3 2
w90iniprj4 1
xangst -2.3602959038E-17 2.3602959038E-17 4.7702838940E+00
1.9091446880E+00 1.9091446880E+00 1.8328141394E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9091446880E+00 0.0000000000E+00
1.9091446880E+00 0.0000000000E+00 0.0000000000E+00
2.5394965475E-17 -2.5394965475E-17 2.4522239451E+00
1.9091446880E+00 1.9091446880E+00 4.1508740883E+00
xcart -4.4603128507E-17 4.4603128507E-17 9.0145301357E+00
3.6077606084E+00 3.6077606084E+00 3.4635167760E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6077606084E+00 0.0000000000E+00
3.6077606084E+00 0.0000000000E+00 0.0000000000E+00
4.7989529902E-17 -4.7989529902E-17 4.6340316728E+00
3.6077606084E+00 3.6077606084E+00 7.8440152390E+00
xred 0.0000000000E+00 3.6121558925E-01 3.6121558925E-01
1.0000000000E+00 6.3878441075E-01 6.3878441075E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 1.8568737983E-01 1.8568737983E-01
1.0000000000E+00 8.1431262017E-01 8.1431262017E-01
znucl 57.00000 29.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 7, nkpt: 28, mband: 38, nsppol: 1, nspinor: 1, nspden: 1, mpw: 992, }
cutoff_energies: {ecut: 10.0, pawecutdg: 18.0, }
electrons: {nelect: 6.50000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.6077606 3.6077606-12.4780469 G(1)= 0.1385901 0.1385901 0.0000000
R(2)= -3.6077606 3.6077606 12.4780469 G(2)= 0.0000000 0.1385901 0.0400704
R(3)= 3.6077606 -3.6077606 12.4780469 G(3)= 0.1385901 0.0000000 0.0400704
Unit cell volume ucvol= 6.4965387E+02 bohr^3
Angles (23,13,12)= 4.44782877E+01 1.48954498E+02 1.48954498E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.08477
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09757
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/La.xml
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/La.xml
- pspatm : Reading pseudopotential header in XML form from /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/La.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
Spheres core radius: rc_sph= 2.51647158
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.15403E-03 BB= 0.87795E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.30494653
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1342 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/Cu.xml
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/Cu.xml
- pspatm : Reading pseudopotential header in XML form from /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/Cu.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.02226371
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 923 , AA= 0.48403E-03 BB= 0.14037E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80741038
mmax= 923
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 758 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm : Reading pseudopotential header in XML form from /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/O.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.01247590E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 980.731 980.711
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -324.47475398197 -3.245E+02 4.120E+01 6.610E+02
ETOT 2 -332.35227522688 -7.878E+00 3.185E+00 8.733E+02
ETOT 3 -326.39198188292 5.960E+00 1.816E+00 2.200E+02
ETOT 4 -327.29005305867 -8.981E-01 1.799E-01 9.642E+01
ETOT 5 -327.20663466222 8.342E-02 2.035E-02 7.009E+01
ETOT 6 -326.81624509721 3.904E-01 3.087E-01 1.205E+01
ETOT 7 -326.75526919987 6.098E-02 5.402E-02 1.589E+01
ETOT 8 -326.80537955211 -5.011E-02 6.940E-03 1.610E+01
ETOT 9 -326.79877293072 6.607E-03 1.450E-03 1.184E+01
ETOT 10 -326.77997822894 1.879E-02 1.644E-02 2.102E+00
ETOT 11 -326.78963759676 -9.659E-03 7.188E-04 5.676E+00
ETOT 12 -326.77250000759 1.714E-02 4.991E-03 1.161E+00
ETOT 13 -326.77845997526 -5.960E-03 2.379E-04 1.216E+00
ETOT 14 -326.77562283696 2.837E-03 2.352E-03 2.923E-01
ETOT 15 -326.77630332143 -6.805E-04 8.350E-05 1.031E-01
ETOT 16 -326.77583675932 4.666E-04 4.912E-04 6.003E-02
ETOT 17 -326.77589036598 -5.361E-05 2.335E-05 1.946E-02
ETOT 18 -326.77585987793 3.049E-05 2.080E-05 1.076E-02
ETOT 19 -326.77582884904 3.103E-05 5.973E-05 6.499E-03
ETOT 20 -326.77586869133 -3.984E-05 9.618E-06 2.016E-02
ETOT 21 -326.77586620649 2.485E-06 4.314E-06 1.386E-02
ETOT 22 -326.77586390857 2.298E-06 4.150E-06 1.277E-02
ETOT 23 -326.77585956900 4.340E-06 6.520E-06 1.036E-02
ETOT 24 -326.77586140955 -1.841E-06 6.560E-06 1.165E-02
ETOT 25 -326.77585773457 3.675E-06 1.247E-06 9.186E-03
ETOT 26 -326.77585957264 -1.838E-06 1.040E-06 8.961E-03
ETOT 27 -326.77586106121 -1.489E-06 6.357E-07 9.709E-03
ETOT 28 -326.77584389650 1.716E-05 2.218E-05 7.092E-03
ETOT 29 -326.77584594967 -2.053E-06 1.991E-06 5.850E-03
ETOT 30 -326.77584509341 8.563E-07 2.366E-07 2.833E-03
ETOT 31 -326.77584560348 -5.101E-07 1.882E-07 2.889E-03
ETOT 32 -326.77584677036 -1.167E-06 1.312E-07 3.422E-03
ETOT 33 -326.77584226778 4.503E-06 1.149E-07 1.400E-03
ETOT 34 -326.77584013856 2.129E-06 5.493E-07 7.380E-04
ETOT 35 -326.77583987383 2.647E-07 6.140E-08 3.636E-04
ETOT 36 -326.77583996779 -9.395E-08 3.935E-08 3.567E-04
ETOT 37 -326.77583958899 3.788E-07 2.236E-08 1.198E-04
ETOT 38 -326.77583938776 2.012E-07 7.710E-08 1.023E-05
ETOT 39 -326.77583938754 2.160E-10 1.400E-08 4.942E-06
ETOT 40 -326.77583938473 2.808E-09 1.162E-08 4.506E-07
ETOT 41 -326.77583938756 -2.826E-09 7.157E-09 4.296E-07
ETOT 42 -326.77583938706 4.927E-10 6.259E-09 1.596E-07
ETOT 43 -326.77583938671 3.529E-10 3.755E-09 1.397E-08
ETOT 44 -326.77583938685 -1.414E-10 3.224E-09 2.062E-08
ETOT 45 -326.77583938683 1.779E-11 1.987E-09 6.956E-09
At SCF step 45 nres2 = 6.96E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.86707107E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.86707107E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.02450022E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.6077606, 3.6077606, -12.4780469, ]
- [ -3.6077606, 3.6077606, 12.4780469, ]
- [ 3.6077606, -3.6077606, 12.4780469, ]
lattice_lengths: [ 13.48086, 13.48086, 13.48086, ]
lattice_angles: [ 44.478, 148.954, 148.954, ] # degrees, (23, 13, 12)
lattice_volume: 6.4965387E+02
convergence: {deltae: 1.779E-11, res2: 6.956E-09, residm: 1.987E-09, diffor: null, }
etotal : -3.26775839E+02
entropy : 0.00000000E+00
fermie : 3.01096621E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.86707107E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.86707107E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.02450022E-03, ]
pressure_GPa: -1.1532E+02
xred :
- [ 0.0000E+00, 3.6122E-01, 3.6122E-01, La]
- [ 1.0000E+00, 6.3878E-01, 6.3878E-01, La]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, O]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, O]
- [ 0.0000E+00, 1.8569E-01, 1.8569E-01, O]
- [ 1.0000E+00, 8.1431E-01, 8.1431E-01, O]
cartesian_forces: # hartree/bohr
- [ 3.33769152E-18, 8.52714671E-19, 8.38207960E-03, ]
- [ -4.57677971E-18, -3.46560599E-18, -8.38207960E-03, ]
- [ 2.47817639E-19, 5.22578264E-19, -0.00000000E+00, ]
- [ 2.47817639E-19, 5.22578264E-19, -0.00000000E+00, ]
- [ 2.47817639E-19, 5.22578264E-19, -1.26439804E-31, ]
- [ 7.35751296E-19, 1.11969959E-18, -4.27697526E-03, ]
- [ -2.40116017E-19, -7.45430657E-20, 4.27697526E-03, ]
force_length_stats: {min: 5.78361154E-19, max: 8.38207960E-03, mean: 3.61687282E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.51647 7.89527903
2 2.51647 7.89527903
3 2.02226 17.46958179
4 1.41465 4.53919280
5 1.41465 4.53919280
6 1.41465 4.46670345
7 1.41465 4.46670345
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.046106600138458
Compensation charge over fine fft grid = 11.046254647232082
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.41605 -0.08915 0.00000 0.00029 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.08915 0.00817 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 ...
0.00000 0.00000 -0.20148 0.00000 0.00000 0.03578 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 ...
0.00029 -0.00004 0.00000 -0.20128 0.00000 0.00000 0.03520 0.00000 0.00000 0.00000 0.00017 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.20148 0.00000 0.00000 0.03578 0.00000 0.00000 0.00000 0.00006 ...
0.00000 0.00000 0.03578 0.00000 0.00000 0.29902 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
-0.00005 0.00002 0.00000 0.03520 0.00000 0.00000 0.29892 0.00000 0.00000 0.00000 0.00004 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.03578 0.00000 0.00000 0.29902 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05858 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.05860 0.00000 0.00000 ...
0.00003 -0.00002 0.00000 0.00017 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.05858 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.05860 ...
... only 12 components have been written...
Atom # 7
0.60759 -1.78715 0.00000 0.00012 0.00000 0.00000 -0.00079 0.00000
-1.78715 5.32439 0.00000 -0.00030 0.00000 0.00000 0.00203 0.00000
0.00000 0.00000 -0.31524 0.00000 0.00000 0.94951 0.00000 0.00000
0.00012 -0.00030 0.00000 -0.31536 0.00000 0.00000 0.94999 0.00000
0.00000 0.00000 0.00000 0.00000 -0.31524 0.00000 0.00000 0.94951
0.00000 0.00000 0.94951 0.00000 0.00000 -0.27945 0.00000 0.00000
-0.00079 0.00203 0.00000 0.94999 0.00000 0.00000 -0.28135 0.00000
0.00000 0.00000 0.00000 0.00000 0.94951 0.00000 0.00000 -0.27945
Augmentation waves occupancies Rhoij:
Atom # 1
2.02528 -0.06726 0.00000 -0.00336 0.00000 0.00000 0.00266 0.00000 0.00000 0.00000 -0.03237 0.00000 ...
-0.06726 0.14768 0.00000 0.01014 0.00000 0.00000 -0.00489 0.00000 0.00000 0.00000 0.04006 0.00000 ...
0.00000 0.00000 2.02761 0.00000 0.00000 -0.00949 0.00000 0.00000 0.00000 -0.01486 0.00000 0.00000 ...
-0.00336 0.01014 0.00000 2.05566 0.00000 0.00000 -0.02739 0.00000 0.00000 0.00000 0.06400 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.02761 0.00000 0.00000 -0.00949 0.00000 0.00000 0.00000 -0.01486 ...
0.00000 0.00000 -0.00949 0.00000 0.00000 0.01307 0.00000 0.00000 0.00000 0.00446 0.00000 0.00000 ...
0.00266 -0.00489 0.00000 -0.02739 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 -0.02282 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00949 0.00000 0.00000 0.01307 0.00000 0.00000 0.00000 0.00446 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10950 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01486 0.00000 0.00000 0.00446 0.00000 0.00000 0.00000 0.12038 0.00000 0.00000 ...
-0.03237 0.04006 0.00000 0.06400 0.00000 0.00000 -0.02282 0.00000 0.00000 0.00000 0.18471 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01486 0.00000 0.00000 0.00446 0.00000 0.00000 0.00000 0.12038 ...
... only 12 components have been written...
Atom # 7
1.99615 0.01939 0.00000 -0.01996 0.00000 0.00000 -0.00205 0.00000
0.01939 0.00072 0.00000 -0.00219 0.00000 0.00000 -0.00017 0.00000
0.00000 0.00000 2.06305 0.00000 0.00000 0.09374 0.00000 0.00000
-0.01996 -0.00219 0.00000 2.12393 0.00000 0.00000 0.09667 0.00000
0.00000 0.00000 0.00000 0.00000 2.06305 0.00000 0.00000 0.09374
0.00000 0.00000 0.09374 0.00000 0.00000 0.00430 0.00000 0.00000
-0.00205 -0.00017 0.00000 0.09667 0.00000 0.00000 0.00453 0.00000
0.00000 0.00000 0.00000 0.00000 0.09374 0.00000 0.00000 0.00430
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.900E-13; max= 19.867E-10
reduced coordinates (array xred) for 7 atoms
0.000000000000 0.361215589245 0.361215589245
1.000000000000 0.638784410755 0.638784410755
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.185687379826 0.185687379826
1.000000000000 0.814312620174 0.814312620174
rms dE/dt= 6.2764E-02; max dE/dt= 1.0459E-01; dE/dt below (all hartree)
1 0.104591982448 -0.104591982448 -0.104591982448
2 -0.104591982448 0.104591982448 0.104591982448
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 -0.053368297990 0.053368297990 0.053368297990
7 0.053368297990 -0.053368297990 -0.053368297990
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 4.77028389397762
2 1.90914468802682 1.90914468802683 1.83281413944578
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 1.90914468802683 0.00000000000000
5 1.90914468802683 0.00000000000000 0.00000000000000
6 0.00000000000000 -0.00000000000000 2.45222394512096
7 1.90914468802683 1.90914468802682 4.15087408830244
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00838207959847
2 -0.00000000000000 -0.00000000000000 -0.00838207959847
3 0.00000000000000 0.00000000000000 -0.00000000000000
4 0.00000000000000 0.00000000000000 -0.00000000000000
5 0.00000000000000 0.00000000000000 -0.00000000000000
6 0.00000000000000 0.00000000000000 -0.00427697526446
7 -0.00000000000000 -0.00000000000000 0.00427697526446
frms,max,avg= 2.9040493E-03 8.3820796E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.43102382679459
2 -0.00000000000000 -0.00000000000000 -0.43102382679459
3 0.00000000000000 0.00000000000000 -0.00000000000000
4 0.00000000000000 0.00000000000000 -0.00000000000000
5 0.00000000000000 0.00000000000000 -0.00000000000000
6 0.00000000000000 0.00000000000000 -0.21993089232079
7 -0.00000000000000 -0.00000000000000 0.21993089232079
frms,max,avg= 1.4933221E-01 4.3102383E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file tw90_6_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.30110 Average Vxc (hartree)= -0.42553
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 38, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-3.88589 -2.34017 -2.34016 -2.32660 -0.94435 -0.93951 -0.49756 -0.45471
-0.44997 -0.44066 -0.34334 -0.33369 -0.33155 -0.32702 -0.31347 -0.30167
0.01172 0.03412 0.04434 0.07004 0.07692 0.08534 0.10681 0.10954
0.11157 0.11918 0.13286 0.14349 0.14765 0.15611 0.16799 0.18086
0.20323 0.29708 0.32115 0.32326 0.33569 0.33804
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.99189882323491E+01
hartree : 1.03010918005811E+02
xc : -2.59343891034929E+01
Ewald energy : -1.92247153698677E+02
psp_core : 1.55848513144373E+01
local_psp : -2.96625831209643E+02
spherical_terms : 9.51678732153579E+00
total_energy : -3.26775829137679E+02
total_energy_eV : -8.89202252283515E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.96045769069689E+01
Ewald energy : -1.92247153698677E+02
psp_core : 1.55848513144373E+01
xc_dc : -9.50895269957489E+01
spherical_terms : -2.54194330998772E+01
total_energy_dc : -3.26775839386835E+02
total_energy_dc_eV : -8.89202280172887E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.86707107E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.86707107E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.02450022E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1532E+02 GPa]
- sigma(1 1)= 1.13773140E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.13773140E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.18404865E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 7, nkpt: 59, mband: 38, nsppol: 1, nspinor: 1, nspden: 1, mpw: 992, }
cutoff_energies: {ecut: 10.0, pawecutdg: 18.0, }
electrons: {nelect: 6.50000000E+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 : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.6077606 3.6077606-12.4780469 G(1)= 0.1385901 0.1385901 0.0000000
R(2)= -3.6077606 3.6077606 12.4780469 G(2)= 0.0000000 0.1385901 0.0400704
R(3)= 3.6077606 -3.6077606 12.4780469 G(3)= 0.1385901 0.0000000 0.0400704
Unit cell volume ucvol= 6.4965387E+02 bohr^3
Angles (23,13,12)= 4.44782877E+01 1.48954498E+02 1.48954498E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.08477
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09757
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tw90_6_MPI4o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 491, make ikpt,npw= 1 491
- newkpt: read input wf with ikpt,npw= 2 979, make ikpt,npw= 2 979
- newkpt: read input wf with ikpt,npw= 3 975, make ikpt,npw= 3 975
- newkpt: read input wf with ikpt,npw= 4 990, make ikpt,npw= 4 990
- newkpt: read input wf with ikpt,npw= 5 482, make ikpt,npw= 5 482
- newkpt: read input wf with ikpt,npw= 6 983, make ikpt,npw= 6 983
- newkpt: read input wf with ikpt,npw= 7 980, make ikpt,npw= 7 980
- newkpt: read input wf with ikpt,npw= 8 989, make ikpt,npw= 8 989
- newkpt: read input wf with ikpt,npw= 9 989, make ikpt,npw= 9 989
- newkpt: read input wf with ikpt,npw= 10 977, make ikpt,npw= 10 977
- newkpt: read input wf with ikpt,npw= 11 984, make ikpt,npw= 11 984
- newkpt: read input wf with ikpt,npw= 12 988, make ikpt,npw= 12 988
- newkpt: read input wf with ikpt,npw= 13 983, make ikpt,npw= 13 983
- newkpt: read input wf with ikpt,npw= 14 978, make ikpt,npw= 14 978
- newkpt: read input wf with ikpt,npw= 15 977, make ikpt,npw= 15 977
================================================================================
prteigrs : about to open file tw90_6_MPI4o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
5.11E-10 8.10E-10 8.05E-10 9.61E-10 4.91E-10 8.49E-10 2.74E-10 1.95E-10
7.64E-10 5.66E-10 3.58E-10 7.84E-10 1.98E-10 4.00E-10 4.27E-10 7.32E-10
6.88E-10 2.90E-10 5.15E-10 1.17E-10 3.95E-10 3.20E-10 8.87E-10 2.21E-10
1.93E-10 7.90E-10 5.33E-10 6.78E-10 3.00E-10 6.55E-10 7.12E-10 8.55E-10
9.39E-10 5.42E-10 7.93E-07 1.11E-06 1.10E-05 1.18E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4621E-01 -9.4015E-01
-5.0624E-01 -4.4808E-01 -4.4185E-01 -4.3286E-01 -3.3628E-01 -3.3628E-01
-3.3359E-01 -3.3359E-01 -3.2033E-01 -2.9429E-01 3.6449E-02 3.6449E-02
4.6549E-02 7.1353E-02 8.5938E-02 1.1469E-01 1.1469E-01 1.2013E-01
1.2511E-01 1.2511E-01 1.3391E-01 1.3391E-01 1.5165E-01 1.5279E-01
1.5279E-01 1.6613E-01 1.7598E-01 2.7711E-01 3.0018E-01 3.1734E-01
3.2949E-01 3.3764E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.6077606, 3.6077606, -12.4780469, ]
- [ -3.6077606, 3.6077606, 12.4780469, ]
- [ 3.6077606, -3.6077606, 12.4780469, ]
lattice_lengths: [ 13.48086, 13.48086, 13.48086, ]
lattice_angles: [ 44.478, 148.954, 148.954, ] # degrees, (23, 13, 12)
lattice_volume: 6.4965387E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.000E-09, diffor: 0.000E+00, }
etotal : -3.26775839E+02
entropy : 0.00000000E+00
fermie : 3.01096621E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 3.6122E-01, 3.6122E-01, La]
- [ 1.0000E+00, 6.3878E-01, 6.3878E-01, La]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, O]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, O]
- [ 0.0000E+00, 1.8569E-01, 1.8569E-01, O]
- [ 1.0000E+00, 8.1431E-01, 8.1431E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.51647 7.89527903
2 2.51647 7.89527903
3 2.02226 17.46958179
4 1.41465 4.53919280
5 1.41465 4.53919280
6 1.41465 4.46670345
7 1.41465 4.46670345
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 11.046111100815878
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.41605 -0.08915 0.00000 0.00029 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.08915 0.00817 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 ...
0.00000 0.00000 -0.20148 0.00000 0.00000 0.03578 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 ...
0.00029 -0.00004 0.00000 -0.20128 0.00000 0.00000 0.03520 0.00000 0.00000 0.00000 0.00017 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.20148 0.00000 0.00000 0.03578 0.00000 0.00000 0.00000 0.00006 ...
0.00000 0.00000 0.03578 0.00000 0.00000 0.29902 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
-0.00005 0.00002 0.00000 0.03520 0.00000 0.00000 0.29892 0.00000 0.00000 0.00000 0.00004 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.03578 0.00000 0.00000 0.29902 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05858 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.05860 0.00000 0.00000 ...
0.00003 -0.00002 0.00000 0.00017 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.05858 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.05860 ...
... only 12 components have been written...
Atom # 7
0.60759 -1.78715 0.00000 0.00012 0.00000 0.00000 -0.00079 0.00000
-1.78715 5.32438 0.00000 -0.00030 0.00000 0.00000 0.00203 0.00000
0.00000 0.00000 -0.31524 0.00000 0.00000 0.94950 0.00000 0.00000
0.00012 -0.00030 0.00000 -0.31536 0.00000 0.00000 0.94998 0.00000
0.00000 0.00000 0.00000 0.00000 -0.31524 0.00000 0.00000 0.94950
0.00000 0.00000 0.94950 0.00000 0.00000 -0.27941 0.00000 0.00000
-0.00079 0.00203 0.00000 0.94998 0.00000 0.00000 -0.28131 0.00000
0.00000 0.00000 0.00000 0.00000 0.94950 0.00000 0.00000 -0.27941
Augmentation waves occupancies Rhoij:
Atom # 1
2.02528 -0.06726 0.00000 -0.00336 0.00000 0.00000 0.00266 0.00000 0.00000 0.00000 -0.03237 0.00000 ...
-0.06726 0.14768 0.00000 0.01014 0.00000 0.00000 -0.00489 0.00000 0.00000 0.00000 0.04006 0.00000 ...
0.00000 0.00000 2.02761 0.00000 0.00000 -0.00949 0.00000 0.00000 0.00000 -0.01486 0.00000 0.00000 ...
-0.00336 0.01014 0.00000 2.05566 0.00000 0.00000 -0.02739 0.00000 0.00000 0.00000 0.06400 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.02761 0.00000 0.00000 -0.00949 0.00000 0.00000 0.00000 -0.01486 ...
0.00000 0.00000 -0.00949 0.00000 0.00000 0.01307 0.00000 0.00000 0.00000 0.00446 0.00000 0.00000 ...
0.00266 -0.00489 0.00000 -0.02739 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 -0.02282 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00949 0.00000 0.00000 0.01307 0.00000 0.00000 0.00000 0.00446 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10950 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01486 0.00000 0.00000 0.00446 0.00000 0.00000 0.00000 0.12038 0.00000 0.00000 ...
-0.03237 0.04006 0.00000 0.06400 0.00000 0.00000 -0.02282 0.00000 0.00000 0.00000 0.18471 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01486 0.00000 0.00000 0.00446 0.00000 0.00000 0.00000 0.12038 ...
... only 12 components have been written...
Atom # 7
1.99615 0.01939 0.00000 -0.01996 0.00000 0.00000 -0.00205 0.00000
0.01939 0.00072 0.00000 -0.00219 0.00000 0.00000 -0.00017 0.00000
0.00000 0.00000 2.06305 0.00000 0.00000 0.09374 0.00000 0.00000
-0.01996 -0.00219 0.00000 2.12393 0.00000 0.00000 0.09667 0.00000
0.00000 0.00000 0.00000 0.00000 2.06305 0.00000 0.00000 0.09374
0.00000 0.00000 0.09374 0.00000 0.00000 0.00430 0.00000 0.00000
-0.00205 -0.00017 0.00000 0.09667 0.00000 0.00000 0.00453 0.00000
0.00000 0.00000 0.00000 0.00000 0.09374 0.00000 0.00000 0.00430
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.094E-11; max= 99.995E-11
reduced coordinates (array xred) for 7 atoms
0.000000000000 0.361215589245 0.361215589245
1.000000000000 0.638784410755 0.638784410755
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.185687379826 0.185687379826
1.000000000000 0.814312620174 0.814312620174
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 4.77028389397762
2 1.90914468802682 1.90914468802683 1.83281413944578
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 1.90914468802683 0.00000000000000
5 1.90914468802683 0.00000000000000 0.00000000000000
6 0.00000000000000 -0.00000000000000 2.45222394512096
7 1.90914468802683 1.90914468802682 4.15087408830244
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file tw90_6_MPI4o_DS2_EIG
Eigenvalues (hartree) for nkpt= 59 k points:
kpt# 1, nband= 38, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.88589 -2.34016 -2.34016 -2.32657 -0.94621 -0.94015 -0.50624 -0.44808
-0.44185 -0.43286 -0.33628 -0.33628 -0.33359 -0.33359 -0.32033 -0.29429
0.03645 0.03645 0.04655 0.07135 0.08594 0.11469 0.11469 0.12013
0.12511 0.12511 0.13391 0.13391 0.15165 0.15279 0.15279 0.16613
0.17598 0.27711 0.30018 0.31734 0.32949 0.33764
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 7, nkpt: 512, mband: 38, nsppol: 1, nspinor: 1, nspden: 1, mpw: 992, }
cutoff_energies: {ecut: 10.0, pawecutdg: 18.0, }
electrons: {nelect: 6.50000000E+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 : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.6077606 3.6077606-12.4780469 G(1)= 0.1385901 0.1385901 0.0000000
R(2)= -3.6077606 3.6077606 12.4780469 G(2)= 0.0000000 0.1385901 0.0400704
R(3)= 3.6077606 -3.6077606 12.4780469 G(3)= 0.1385901 0.0000000 0.0400704
Unit cell volume ucvol= 6.4965387E+02 bohr^3
Angles (23,13,12)= 4.44782877E+01 1.48954498E+02 1.48954498E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.08477
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09757
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tw90_6_MPI4o_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 491, make ikpt,npw= 1 981
- newkpt: read input wf with ikpt,npw= 2 979, make ikpt,npw= 2 979
- newkpt: read input wf with ikpt,npw= 3 975, make ikpt,npw= 3 975
- newkpt: read input wf with ikpt,npw= 4 990, make ikpt,npw= 4 990
- newkpt: read input wf with ikpt,npw= 5 482, make ikpt,npw= 5 964
- newkpt: read input wf with ikpt,npw= 4 990, make ikpt,npw= 6 990
- newkpt: read input wf with ikpt,npw= 3 975, make ikpt,npw= 7 975
- newkpt: read input wf with ikpt,npw= 2 979, make ikpt,npw= 8 979
- newkpt: read input wf with ikpt,npw= 6 983, make ikpt,npw= 9 983
- newkpt: read input wf with ikpt,npw= 7 980, make ikpt,npw= 10 980
- newkpt: read input wf with ikpt,npw= 8 989, make ikpt,npw= 11 989
- newkpt: read input wf with ikpt,npw= 9 989, make ikpt,npw= 12 989
- newkpt: read input wf with ikpt,npw= 9 989, make ikpt,npw= 13 989
- newkpt: read input wf with ikpt,npw= 8 989, make ikpt,npw= 14 989
- newkpt: read input wf with ikpt,npw= 7 980, make ikpt,npw= 15 980
- newkpt: read input wf with ikpt,npw= 6 983, make ikpt,npw= 16 983
- newkpt: read input wf with ikpt,npw= 10 977, make ikpt,npw= 17 977
- newkpt: read input wf with ikpt,npw= 11 984, make ikpt,npw= 18 984
- newkpt: read input wf with ikpt,npw= 12 988, make ikpt,npw= 19 988
- newkpt: read input wf with ikpt,npw= 13 983, make ikpt,npw= 20 983
- newkpt: read input wf with ikpt,npw= 12 988, make ikpt,npw= 21 988
- newkpt: read input wf with ikpt,npw= 11 984, make ikpt,npw= 22 984
- newkpt: read input wf with ikpt,npw= 10 977, make ikpt,npw= 23 977
- newkpt: read input wf with ikpt,npw= 14 978, make ikpt,npw= 24 978
- newkpt: read input wf with ikpt,npw= 15 977, make ikpt,npw= 25 977
- newkpt: read input wf with ikpt,npw= 16 981, make ikpt,npw= 26 981
- newkpt: read input wf with ikpt,npw= 17 985, make ikpt,npw= 27 985
- newkpt: read input wf with ikpt,npw= 17 985, make ikpt,npw= 28 985
- newkpt: read input wf with ikpt,npw= 16 981, make ikpt,npw= 29 981
- newkpt: read input wf with ikpt,npw= 15 977, make ikpt,npw= 30 977
- newkpt: read input wf with ikpt,npw= 18 984, make ikpt,npw= 31 984
- newkpt: read input wf with ikpt,npw= 18 984, make ikpt,npw= 32 984
- newkpt: read input wf with ikpt,npw= 19 495, make ikpt,npw= 33 990
- newkpt: read input wf with ikpt,npw= 20 976, make ikpt,npw= 34 976
- newkpt: read input wf with ikpt,npw= 21 988, make ikpt,npw= 35 988
- newkpt: read input wf with ikpt,npw= 20 976, make ikpt,npw= 36 976
- newkpt: read input wf with ikpt,npw= 19 495, make ikpt,npw= 37 990
- newkpt: read input wf with ikpt,npw= 20 976, make ikpt,npw= 38 976
- newkpt: read input wf with ikpt,npw= 21 988, make ikpt,npw= 39 988
- newkpt: read input wf with ikpt,npw= 20 976, make ikpt,npw= 40 976
- newkpt: read input wf with ikpt,npw= 15 977, make ikpt,npw= 41 977
- newkpt: read input wf with ikpt,npw= 18 984, make ikpt,npw= 42 984
- newkpt: read input wf with ikpt,npw= 18 984, make ikpt,npw= 43 984
- newkpt: read input wf with ikpt,npw= 15 977, make ikpt,npw= 44 977
- newkpt: read input wf with ikpt,npw= 16 981, make ikpt,npw= 45 981
- newkpt: read input wf with ikpt,npw= 17 985, make ikpt,npw= 46 985
- newkpt: read input wf with ikpt,npw= 17 985, make ikpt,npw= 47 985
- newkpt: read input wf with ikpt,npw= 16 981, make ikpt,npw= 48 981
- newkpt: read input wf with ikpt,npw= 10 977, make ikpt,npw= 49 977
- newkpt: read input wf with ikpt,npw= 14 978, make ikpt,npw= 50 978
- newkpt: read input wf with ikpt,npw= 14 978, make ikpt,npw= 50 978
================================================================================
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.6077606, 3.6077606, -12.4780469, ]
- [ -3.6077606, 3.6077606, 12.4780469, ]
- [ 3.6077606, -3.6077606, 12.4780469, ]
lattice_lengths: [ 13.48086, 13.48086, 13.48086, ]
lattice_angles: [ 44.478, 148.954, 148.954, ] # degrees, (23, 13, 12)
lattice_volume: 6.4965387E+02
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -3.26780029E+02
entropy : 0.00000000E+00
fermie : 3.01096621E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 3.6122E-01, 3.6122E-01, La]
- [ 1.0000E+00, 6.3878E-01, 6.3878E-01, La]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, O]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, O]
- [ 0.0000E+00, 1.8569E-01, 1.8569E-01, O]
- [ 1.0000E+00, 8.1431E-01, 8.1431E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
---------------------------------------------------------------
Calculation of overlap and call to wannier90 library
to obtain maximally localized wannier functions
- tw90_6_MPI4o_DS3_w90.win is a mandatory secondary input
- tw90_6_MPI4o_DS3_w90.wout is the output for the library
- tw90_6_MPI4o_DS3_w90random.amn contains random projections
- tw90_6_MPI4o_DS3_w90.amn contains projections
- tw90_6_MPI4o_DS3_w90.mmn contains the overlap
- tw90_6_MPI4o_DS3_w90.eig contains the eigenvalues
---------------------------------------------------------------
mlwfovlp: you should give k-point in the full brillouin zone
with explicit k-points (or kptopt=3) and istwfk 1
mlwfovlp : mlwfovlp_setup done -
- see tw90_6_MPI4o_DS3_w90.wout for details.
mlwfovlp : Creating temporary files with cg and cprj (PAW)
Writing top of the overlap matrix: M_mn(ikb,ik)
m=n=1:3, ikb=1, ik=1
; ( 0.999532 0.000000 , -0.000000 -0.000000 , 0.000000 0.000000 , )
; ( 0.000000 -0.000000 , -0.016715 -0.117505 , -0.002024 -0.970172 , )
; ( 0.000000 0.000000 , -0.002025 0.970173 , 0.016715 -0.117505 , )
Writing bottom of the overlap matrix: M_mn(ikb,ik)
m=n=num_bands-2:num_bands, ikb=nntot, ik=nkpt
; ( 0.940392 -0.000000 , 0.006860 0.000000 , -0.005522 0.000000 , )
; ( -0.017745 0.000000 , 0.984594 0.000000 , 0.115415 0.000000 , )
; ( -0.001979 -0.000001 , 0.120426 0.000000 , -0.972876 0.000001 , )
mlwfovlp : Removing temporary files with cg and cprj (PAW)
Writing top of the initial projections matrix: A_mn(ik)
m=1:3, n=1:3, ik=1
; ( -0.848629 -0.000000 , )
; ( -0.000000 0.000000 , )
; ( 0.000000 0.000000 , )
Writing bottom of the initial projections matrix: A_mn(ik)
m=num_bands-2:num_bands, n=nwan-2:nwan, ik=nkpt
; ( -0.000000 -0.000000 , )
; ( 0.000000 0.000000 , )
; ( -0.437800 0.000000 , )
mlwfovlp : mlwfovlp_run completed -
- see tw90_6_MPI4o_DS3_w90.wout for details.
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.51647 7.89440070
2 2.51647 7.89440072
3 2.02226 17.47432909
4 1.41465 4.54276306
5 1.41465 4.54276281
6 1.41465 4.46264101
7 1.41465 4.46264096
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.046111100815878
Compensation charge over fine fft grid = 11.050693290534500
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.41605 -0.08915 0.00000 0.00029 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.08915 0.00817 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 ...
0.00000 0.00000 -0.20148 0.00000 0.00000 0.03578 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 ...
0.00029 -0.00004 0.00000 -0.20128 0.00000 0.00000 0.03520 0.00000 0.00000 0.00000 0.00017 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.20148 0.00000 0.00000 0.03578 0.00000 0.00000 0.00000 0.00006 ...
0.00000 0.00000 0.03578 0.00000 0.00000 0.29902 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
-0.00005 0.00002 0.00000 0.03520 0.00000 0.00000 0.29892 0.00000 0.00000 0.00000 0.00004 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.03578 0.00000 0.00000 0.29902 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05858 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.05860 0.00000 0.00000 ...
0.00003 -0.00002 0.00000 0.00017 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.05858 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.05860 ...
... only 12 components have been written...
Atom # 7
0.60759 -1.78715 0.00000 0.00012 0.00000 0.00000 -0.00079 0.00000
-1.78715 5.32438 0.00000 -0.00030 0.00000 0.00000 0.00203 0.00000
0.00000 0.00000 -0.31524 0.00000 0.00000 0.94950 0.00000 0.00000
0.00012 -0.00030 0.00000 -0.31536 0.00000 0.00000 0.94998 0.00000
0.00000 0.00000 0.00000 0.00000 -0.31524 0.00000 0.00000 0.94950
0.00000 0.00000 0.94950 0.00000 0.00000 -0.27941 0.00000 0.00000
-0.00079 0.00203 0.00000 0.94998 0.00000 0.00000 -0.28131 0.00000
0.00000 0.00000 0.00000 0.00000 0.94950 0.00000 0.00000 -0.27941
Augmentation waves occupancies Rhoij:
Atom # 1
2.02526 -0.06719 0.00000 -0.00329 0.00000 0.00000 0.00263 0.00000 0.00000 0.00000 -0.03230 0.00000 ...
-0.06719 0.14762 0.00000 0.00999 0.00000 0.00000 -0.00482 0.00000 0.00000 0.00000 0.03988 0.00000 ...
0.00000 0.00000 2.02759 0.00000 0.00000 -0.00948 0.00000 0.00000 0.00000 -0.01486 0.00000 0.00000 ...
-0.00329 0.00999 0.00000 2.05531 0.00000 0.00000 -0.02724 0.00000 0.00000 0.00000 0.06360 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.02759 0.00000 0.00000 -0.00948 0.00000 0.00000 0.00000 -0.01486 ...
0.00000 0.00000 -0.00948 0.00000 0.00000 0.01306 0.00000 0.00000 0.00000 0.00446 0.00000 0.00000 ...
0.00263 -0.00482 0.00000 -0.02724 0.00000 0.00000 0.02105 0.00000 0.00000 0.00000 -0.02265 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00948 0.00000 0.00000 0.01306 0.00000 0.00000 0.00000 0.00446 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10956 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01486 0.00000 0.00000 0.00446 0.00000 0.00000 0.00000 0.12030 0.00000 0.00000 ...
-0.03230 0.03988 0.00000 0.06360 0.00000 0.00000 -0.02265 0.00000 0.00000 0.00000 0.18425 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01486 0.00000 0.00000 0.00446 0.00000 0.00000 0.00000 0.12030 ...
... only 12 components have been written...
Atom # 7
1.99599 0.01937 0.00000 -0.02050 0.00000 0.00000 -0.00207 0.00000
0.01937 0.00072 0.00000 -0.00210 0.00000 0.00000 -0.00016 0.00000
0.00000 0.00000 2.06267 0.00000 0.00000 0.09364 0.00000 0.00000
-0.02050 -0.00210 0.00000 2.11466 0.00000 0.00000 0.09618 0.00000
0.00000 0.00000 0.00000 0.00000 2.06267 0.00000 0.00000 0.09364
0.00000 0.00000 0.09364 0.00000 0.00000 0.00430 0.00000 0.00000
-0.00207 -0.00016 0.00000 0.09618 0.00000 0.00000 0.00451 0.00000
0.00000 0.00000 0.00000 0.00000 0.09364 0.00000 0.00000 0.00430
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.797E-11; max= 10.004E-10
reduced coordinates (array xred) for 7 atoms
0.000000000000 0.361215589245 0.361215589245
1.000000000000 0.638784410755 0.638784410755
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.185687379826 0.185687379826
1.000000000000 0.814312620174 0.814312620174
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 4.77028389397762
2 1.90914468802682 1.90914468802683 1.83281413944578
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 1.90914468802683 0.00000000000000
5 1.90914468802683 0.00000000000000 0.00000000000000
6 0.00000000000000 -0.00000000000000 2.45222394512096
7 1.90914468802683 1.90914468802682 4.15087408830244
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file tw90_6_MPI4o_DS3_EIG
Eigenvalues (hartree) for nkpt= 512 k points:
kpt# 1, nband= 38, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.88589 -2.34016 -2.34016 -2.32657 -0.94621 -0.94015 -0.50624 -0.44808
-0.44185 -0.43286 -0.33628 -0.33628 -0.33359 -0.33359 -0.32033 -0.29429
0.03645 0.03645 0.04655 0.07135 0.08594 0.11469 0.11469 0.12013
0.12511 0.12511 0.13391 0.13391 0.15165 0.15279 0.15279 0.16613
0.17598 0.27711 0.30018 0.31734 0.32949 0.33764
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 7, nkpt: 168, mband: 38, nsppol: 1, nspinor: 1, nspden: 1, mpw: 994, }
cutoff_energies: {ecut: 10.0, pawecutdg: 18.0, }
electrons: {nelect: 6.50000000E+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 : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.6077606 3.6077606-12.4780469 G(1)= 0.1385901 0.1385901 0.0000000
R(2)= -3.6077606 3.6077606 12.4780469 G(2)= 0.0000000 0.1385901 0.0400704
R(3)= 3.6077606 -3.6077606 12.4780469 G(3)= 0.1385901 0.0000000 0.0400704
Unit cell volume ucvol= 6.4965387E+02 bohr^3
Angles (23,13,12)= 4.44782877E+01 1.48954498E+02 1.48954498E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.08477
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09757
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tw90_6_MPI4o_DS2_WFK
================================================================================
prteigrs : about to open file tw90_6_MPI4o_DS4_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
5.08E-10 8.11E-10 8.05E-10 9.61E-10 4.90E-10 8.47E-10 2.74E-10 1.95E-10
7.62E-10 5.66E-10 3.57E-10 7.84E-10 1.98E-10 3.99E-10 4.27E-10 7.32E-10
6.85E-10 2.87E-10 5.15E-10 1.17E-10 3.96E-10 3.19E-10 8.93E-10 2.20E-10
1.93E-10 7.91E-10 5.31E-10 6.78E-10 3.01E-10 6.55E-10 7.13E-10 8.51E-10
9.39E-10 5.44E-10 3.57E-07 1.52E-06 2.17E-05 1.01E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4621E-01 -9.4015E-01
-5.0624E-01 -4.4808E-01 -4.4185E-01 -4.3286E-01 -3.3628E-01 -3.3628E-01
-3.3359E-01 -3.3359E-01 -3.2033E-01 -2.9429E-01 3.6449E-02 3.6449E-02
4.6549E-02 7.1353E-02 8.5938E-02 1.1469E-01 1.1469E-01 1.2013E-01
1.2511E-01 1.2511E-01 1.3391E-01 1.3391E-01 1.5165E-01 1.5279E-01
1.5279E-01 1.6613E-01 1.7598E-01 2.7711E-01 3.0018E-01 3.1734E-01
3.2947E-01 3.3754E-01
Non-SCF case, kpt 2 ( 0.00556 0.00556 -0.00556), residuals and eigenvalues=
6.31E-10 4.24E-10 3.55E-10 5.92E-10 2.44E-10 9.49E-10 8.52E-10 4.88E-10
4.55E-10 1.14E-10 9.91E-10 9.32E-10 5.27E-10 5.07E-10 6.49E-10 9.97E-10
8.36E-10 2.36E-10 6.83E-10 4.66E-10 3.12E-10 7.16E-10 5.22E-10 3.05E-10
8.02E-10 8.95E-10 7.08E-10 3.74E-10 5.52E-10 1.54E-10 6.47E-10 3.21E-10
5.03E-10 8.67E-10 9.15E-10 8.94E-09 1.28E-06 1.77E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4621E-01 -9.4015E-01
-5.0618E-01 -4.4811E-01 -4.4186E-01 -4.3289E-01 -3.3628E-01 -3.3627E-01
-3.3359E-01 -3.3356E-01 -3.2033E-01 -2.9432E-01 3.6465E-02 3.6499E-02
4.7021E-02 7.0800E-02 8.5908E-02 1.1481E-01 1.1553E-01 1.1963E-01
1.2653E-01 1.2706E-01 1.3345E-01 1.3350E-01 1.5127E-01 1.5211E-01
1.5440E-01 1.6632E-01 1.7126E-01 2.7713E-01 3.0025E-01 3.1738E-01
3.2937E-01 3.3738E-01
Non-SCF case, kpt 3 ( 0.01111 0.01111 -0.01111), residuals and eigenvalues=
9.43E-10 5.49E-10 7.72E-10 6.23E-10 3.47E-10 5.18E-10 3.87E-10 5.33E-10
4.31E-10 2.44E-10 3.60E-10 5.02E-10 7.33E-10 1.83E-10 5.44E-10 5.39E-10
4.91E-10 9.95E-10 4.08E-10 8.17E-10 7.18E-10 8.18E-10 1.74E-10 8.48E-10
6.76E-10 9.39E-10 3.97E-10 6.63E-10 3.36E-10 4.45E-10 7.09E-10 2.79E-10
6.86E-10 8.31E-10 7.10E-10 1.38E-08 1.41E-06 1.17E-05
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4620E-01 -9.4014E-01
-5.0610E-01 -4.4816E-01 -4.4189E-01 -4.3296E-01 -3.3628E-01 -3.3623E-01
-3.3357E-01 -3.3347E-01 -3.2029E-01 -2.9437E-01 3.6263E-02 3.6621E-02
4.6946E-02 7.0915E-02 8.5835E-02 1.1547E-01 1.1565E-01 1.1842E-01
1.2621E-01 1.2844E-01 1.3347E-01 1.3355E-01 1.5150E-01 1.5484E-01
1.5563E-01 1.6652E-01 1.7132E-01 2.7729E-01 3.0047E-01 3.1748E-01
3.2974E-01 3.3740E-01
Non-SCF case, kpt 4 ( 0.01667 0.01667 -0.01667), residuals and eigenvalues=
7.60E-10 6.90E-10 3.57E-10 5.07E-10 8.59E-10 4.01E-10 7.53E-10 1.53E-10
1.86E-10 8.94E-10 3.95E-10 4.36E-10 8.47E-10 3.82E-10 4.84E-10 4.05E-10
4.77E-10 1.55E-10 1.55E-10 6.99E-10 1.92E-10 1.69E-10 3.88E-10 2.50E-10
6.17E-10 3.52E-10 8.73E-10 1.83E-10 9.87E-10 4.38E-10 8.86E-10 5.01E-10
7.31E-10 4.50E-10 4.97E-10 9.77E-09 2.41E-06 3.43E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4618E-01 -9.4013E-01
-5.0600E-01 -4.4828E-01 -4.4199E-01 -4.3311E-01 -3.3630E-01 -3.3620E-01
-3.3356E-01 -3.3332E-01 -3.2022E-01 -2.9445E-01 3.5851E-02 3.6667E-02
4.6821E-02 7.1013E-02 8.5715E-02 1.1533E-01 1.1575E-01 1.1702E-01
1.2567E-01 1.2952E-01 1.3354E-01 1.3356E-01 1.5008E-01 1.5484E-01
1.5707E-01 1.6678E-01 1.7133E-01 2.7757E-01 3.0082E-01 3.1762E-01
3.3033E-01 3.3741E-01
Non-SCF case, kpt 5 ( 0.02222 0.02222 -0.02222), residuals and eigenvalues=
9.04E-10 5.73E-10 7.18E-10 9.63E-10 3.41E-10 6.89E-10 3.23E-10 4.76E-10
2.46E-10 2.95E-10 5.12E-10 6.40E-10 8.43E-11 5.97E-10 6.02E-10 2.31E-10
9.04E-10 1.55E-10 1.31E-10 8.54E-10 4.56E-10 5.17E-10 7.96E-10 6.79E-10
3.77E-10 2.17E-10 4.78E-10 5.58E-10 5.08E-10 7.00E-10 8.50E-10 4.00E-10
9.56E-10 4.73E-10 5.56E-10 2.70E-09 2.98E-06 3.88E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4614E-01 -9.4012E-01
-5.0584E-01 -4.4844E-01 -4.4210E-01 -4.3330E-01 -3.3633E-01 -3.3615E-01
-3.3354E-01 -3.3311E-01 -3.2013E-01 -2.9456E-01 3.5376E-02 3.6739E-02
4.6649E-02 7.1202E-02 8.5555E-02 1.1513E-01 1.1552E-01 1.1591E-01
1.2740E-01 1.3079E-01 1.3358E-01 1.3366E-01 1.4859E-01 1.5483E-01
1.5855E-01 1.6728E-01 1.7136E-01 2.7795E-01 3.0132E-01 3.1779E-01
3.3116E-01 3.3744E-01
Non-SCF case, kpt 6 ( 0.02778 0.02778 -0.02778), residuals and eigenvalues=
9.91E-10 9.60E-10 5.63E-10 4.43E-10 6.47E-10 3.29E-10 4.22E-10 8.02E-10
5.52E-10 7.97E-10 2.25E-10 2.38E-10 5.30E-10 5.80E-10 2.97E-10 2.76E-10
6.11E-10 8.94E-10 7.03E-10 9.12E-10 9.95E-10 2.19E-10 7.73E-10 2.57E-10
8.80E-10 3.60E-10 5.53E-10 7.96E-10 6.40E-10 8.56E-10 8.05E-10 7.84E-10
4.45E-10 3.66E-10 9.82E-10 4.28E-09 4.06E-06 4.29E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4611E-01 -9.4010E-01
-5.0565E-01 -4.4867E-01 -4.4224E-01 -4.3355E-01 -3.3637E-01 -3.3609E-01
-3.3351E-01 -3.3285E-01 -3.2001E-01 -2.9470E-01 3.4652E-02 3.6817E-02
4.6430E-02 7.1390E-02 8.5360E-02 1.1396E-01 1.1487E-01 1.1609E-01
1.2647E-01 1.3183E-01 1.3361E-01 1.3385E-01 1.4706E-01 1.5483E-01
1.5990E-01 1.6796E-01 1.7139E-01 2.7843E-01 3.0194E-01 3.1799E-01
3.3220E-01 3.3748E-01
Non-SCF case, kpt 7 ( 0.03333 0.03333 -0.03333), residuals and eigenvalues=
7.48E-10 5.80E-10 8.30E-10 6.92E-10 8.86E-10 5.35E-10 6.47E-10 6.32E-10
8.78E-10 7.13E-10 3.53E-10 3.11E-10 1.49E-10 1.60E-10 6.61E-10 5.82E-10
3.77E-10 7.61E-10 9.41E-10 4.79E-10 2.25E-10 3.37E-10 5.88E-10 4.05E-10
5.23E-10 5.62E-10 4.35E-10 2.54E-10 9.75E-10 9.38E-10 9.30E-10 4.89E-10
5.70E-10 7.00E-10 9.55E-10 3.85E-08 4.52E-06 4.68E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4606E-01 -9.4008E-01
-5.0542E-01 -4.4897E-01 -4.4233E-01 -4.3386E-01 -3.3641E-01 -3.3602E-01
-3.3348E-01 -3.3252E-01 -3.1987E-01 -2.9488E-01 3.4831E-02 3.6911E-02
4.6174E-02 7.1634E-02 8.5158E-02 1.1235E-01 1.1457E-01 1.1633E-01
1.2567E-01 1.3278E-01 1.3365E-01 1.3420E-01 1.4662E-01 1.5485E-01
1.6107E-01 1.6896E-01 1.7148E-01 2.7905E-01 3.0271E-01 3.1821E-01
3.3348E-01 3.3753E-01
Non-SCF case, kpt 8 ( 0.03889 0.03889 -0.03889), residuals and eigenvalues=
8.43E-10 6.90E-10 6.50E-10 4.51E-10 3.95E-10 6.00E-10 4.06E-10 8.90E-10
8.19E-10 8.80E-10 7.72E-10 6.89E-11 1.48E-10 6.74E-10 6.87E-10 1.96E-10
4.07E-10 2.17E-10 4.88E-10 3.45E-10 9.53E-10 4.89E-10 6.74E-10 4.90E-10
9.59E-10 4.17E-10 7.49E-10 5.29E-10 5.71E-10 2.65E-10 3.27E-10 4.94E-10
6.81E-10 9.52E-10 2.44E-08 7.93E-07 7.93E-07 2.89E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4600E-01 -9.4006E-01
-5.0516E-01 -4.4936E-01 -4.4252E-01 -4.3421E-01 -3.3647E-01 -3.3593E-01
-3.3343E-01 -3.3218E-01 -3.1970E-01 -2.9508E-01 3.3617E-02 3.7901E-02
4.5878E-02 7.1845E-02 8.4867E-02 1.1114E-01 1.1426E-01 1.1650E-01
1.2454E-01 1.3365E-01 1.3378E-01 1.3446E-01 1.4508E-01 1.5563E-01
1.6207E-01 1.7025E-01 1.7153E-01 2.7973E-01 3.0359E-01 3.1842E-01
3.3772E-01 3.3783E-01
Non-SCF case, kpt 9 ( 0.04444 0.04444 -0.04444), residuals and eigenvalues=
6.71E-10 5.04E-10 6.65E-10 6.35E-10 9.41E-10 5.25E-10 4.04E-10 2.97E-10
5.53E-10 6.03E-10 6.39E-10 9.77E-10 9.74E-11 8.49E-10 7.47E-10 8.61E-10
2.55E-10 1.56E-10 4.82E-10 2.60E-10 6.42E-10 9.33E-10 7.24E-10 3.33E-10
5.88E-10 2.78E-10 9.81E-10 6.74E-10 7.68E-10 3.66E-10 5.44E-10 5.00E-10
5.32E-10 7.45E-10 1.17E-08 5.29E-07 6.66E-07 1.27E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4594E-01 -9.4004E-01
-5.0485E-01 -4.4983E-01 -4.4264E-01 -4.3461E-01 -3.3654E-01 -3.3583E-01
-3.3338E-01 -3.3178E-01 -3.1950E-01 -2.9531E-01 3.2472E-02 3.8025E-02
4.5521E-02 7.2072E-02 8.4600E-02 1.0945E-01 1.1386E-01 1.1671E-01
1.2340E-01 1.3384E-01 1.3439E-01 1.3485E-01 1.4340E-01 1.5574E-01
1.6277E-01 1.7159E-01 1.7179E-01 2.8052E-01 3.0458E-01 3.1864E-01
3.3775E-01 3.3794E-01
Non-SCF case, kpt 10 ( 0.05000 0.05000 -0.05000), residuals and eigenvalues=
3.38E-10 7.12E-10 2.24E-10 6.17E-10 6.70E-10 5.39E-10 5.75E-10 5.00E-10
4.68E-10 5.43E-10 2.24E-10 9.75E-10 6.46E-10 7.38E-10 1.37E-10 4.15E-10
4.67E-10 6.80E-10 3.85E-10 2.13E-10 7.30E-10 8.61E-10 5.23E-10 7.96E-10
4.95E-10 6.61E-10 5.04E-10 4.30E-10 6.14E-10 9.52E-10 2.80E-10 7.82E-10
7.00E-10 8.09E-10 2.91E-08 7.49E-07 9.82E-07 2.18E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4587E-01 -9.4001E-01
-5.0453E-01 -4.5039E-01 -4.4279E-01 -4.3509E-01 -3.3663E-01 -3.3572E-01
-3.3335E-01 -3.3135E-01 -3.1931E-01 -2.9560E-01 2.9898E-02 3.7296E-02
4.4969E-02 7.2180E-02 8.3904E-02 1.0677E-01 1.1331E-01 1.1522E-01
1.2083E-01 1.3369E-01 1.3422E-01 1.3496E-01 1.3966E-01 1.5532E-01
1.6273E-01 1.7061E-01 1.7169E-01 2.8129E-01 3.0565E-01 3.1882E-01
3.3773E-01 3.3802E-01
Non-SCF case, kpt 11 ( 0.05556 0.05556 -0.05556), residuals and eigenvalues=
7.56E-10 9.92E-10 9.87E-10 5.62E-10 3.36E-10 3.11E-10 5.77E-10 3.70E-10
3.23E-10 4.18E-10 6.24E-10 1.33E-10 5.01E-10 3.42E-10 1.30E-10 7.38E-10
4.39E-10 6.71E-10 3.09E-10 9.88E-10 6.86E-10 4.65E-10 2.62E-10 7.45E-10
3.96E-10 7.66E-10 5.15E-10 7.84E-10 4.23E-10 6.59E-10 9.51E-10 6.96E-10
6.82E-10 7.34E-10 5.92E-09 3.30E-07 5.32E-07 2.53E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4579E-01 -9.3998E-01
-5.0414E-01 -4.5102E-01 -4.4286E-01 -4.3558E-01 -3.3671E-01 -3.3559E-01
-3.3329E-01 -3.3088E-01 -3.1906E-01 -2.9588E-01 2.9215E-02 3.8078E-02
4.4533E-02 7.2403E-02 8.3672E-02 1.0549E-01 1.1287E-01 1.1544E-01
1.2007E-01 1.3389E-01 1.3481E-01 1.3541E-01 1.3814E-01 1.5670E-01
1.6366E-01 1.7071E-01 1.7344E-01 2.8226E-01 3.0683E-01 3.1904E-01
3.3778E-01 3.3816E-01
Non-SCF case, kpt 12 ( 0.06111 0.06111 -0.06111), residuals and eigenvalues=
5.91E-10 5.60E-10 9.17E-10 9.21E-10 4.40E-10 3.59E-10 5.87E-10 1.42E-10
7.32E-10 3.74E-10 8.71E-10 2.54E-10 4.38E-10 3.53E-10 1.34E-10 5.40E-10
1.64E-10 1.95E-10 2.12E-10 8.58E-10 5.91E-10 5.69E-10 5.27E-10 5.19E-10
7.24E-10 6.97E-10 8.12E-10 5.75E-10 9.54E-10 6.32E-10 5.54E-10 5.96E-10
3.25E-10 8.96E-10 8.95E-10 1.05E-07 2.01E-07 2.41E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4571E-01 -9.3995E-01
-5.0373E-01 -4.5178E-01 -4.4291E-01 -4.3612E-01 -3.3681E-01 -3.3546E-01
-3.3324E-01 -3.3040E-01 -3.1880E-01 -2.9618E-01 2.6945E-02 3.7510E-02
4.4037E-02 7.2526E-02 8.3259E-02 1.0295E-01 1.1226E-01 1.1543E-01
1.1905E-01 1.3372E-01 1.3529E-01 1.3539E-01 1.3594E-01 1.5646E-01
1.6379E-01 1.7065E-01 1.7530E-01 2.8329E-01 3.0809E-01 3.1923E-01
3.3781E-01 3.3822E-01
Non-SCF case, kpt 13 ( 0.06667 0.06667 -0.06667), residuals and eigenvalues=
3.41E-10 8.09E-10 7.28E-10 7.39E-10 6.14E-10 9.46E-10 6.28E-10 2.07E-10
7.02E-10 2.99E-10 9.92E-10 3.28E-10 4.43E-10 1.55E-10 6.88E-10 3.39E-10
1.31E-10 2.64E-10 8.97E-10 8.50E-10 7.99E-10 9.38E-10 8.07E-10 6.43E-10
3.48E-10 5.89E-10 7.71E-10 2.09E-10 7.54E-10 7.89E-10 5.08E-10 5.39E-10
6.77E-10 5.16E-10 1.98E-09 7.41E-09 1.10E-07 4.19E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4561E-01 -9.3991E-01
-5.0324E-01 -4.5257E-01 -4.4294E-01 -4.3669E-01 -3.3695E-01 -3.3532E-01
-3.3318E-01 -3.2987E-01 -3.1852E-01 -2.9650E-01 2.6025E-02 3.7437E-02
4.4389E-02 7.2759E-02 8.1293E-02 1.0177E-01 1.1151E-01 1.1611E-01
1.1933E-01 1.3377E-01 1.3449E-01 1.3512E-01 1.3597E-01 1.5691E-01
1.6397E-01 1.7060E-01 1.7772E-01 2.8435E-01 3.0943E-01 3.1945E-01
3.3788E-01 3.3828E-01
Non-SCF case, kpt 14 ( 0.07222 0.07222 -0.07222), residuals and eigenvalues=
8.87E-10 9.52E-10 3.50E-10 7.27E-10 7.25E-10 6.14E-10 7.88E-10 3.03E-10
4.81E-10 5.75E-10 1.79E-10 4.25E-10 8.06E-10 1.90E-10 6.74E-10 1.48E-10
4.22E-10 7.00E-10 6.70E-10 9.34E-10 2.74E-10 7.65E-10 6.22E-10 8.06E-10
5.82E-10 1.84E-10 8.42E-10 5.34E-10 4.21E-10 3.25E-10 8.14E-10 4.62E-10
9.08E-10 8.97E-10 8.72E-09 6.83E-08 1.86E-07 4.38E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4552E-01 -9.3988E-01
-5.0274E-01 -4.5345E-01 -4.4293E-01 -4.3730E-01 -3.3707E-01 -3.3516E-01
-3.3311E-01 -3.2935E-01 -3.1820E-01 -2.9683E-01 2.4369E-02 3.7597E-02
4.3839E-02 7.2841E-02 8.0954E-02 1.0003E-01 1.1090E-01 1.1615E-01
1.1847E-01 1.3259E-01 1.3387E-01 1.3502E-01 1.3666E-01 1.5748E-01
1.6424E-01 1.7070E-01 1.7972E-01 2.8555E-01 3.1082E-01 3.1966E-01
3.3794E-01 3.3841E-01
Non-SCF case, kpt 15 ( 0.07778 0.07778 -0.07778), residuals and eigenvalues=
5.65E-10 9.06E-10 6.41E-10 4.79E-10 8.60E-10 3.67E-10 4.45E-10 4.06E-10
7.39E-10 7.21E-10 2.68E-10 5.18E-10 3.61E-10 2.87E-10 5.85E-10 4.25E-10
8.21E-10 3.88E-10 7.96E-10 1.64E-10 5.32E-10 2.89E-10 6.78E-10 7.12E-10
1.95E-10 2.89E-10 3.43E-10 9.06E-10 4.72E-10 7.00E-10 9.34E-10 9.45E-10
7.12E-10 6.82E-10 1.11E-08 2.31E-07 5.23E-07 2.23E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4541E-01 -9.3984E-01
-5.0220E-01 -4.5440E-01 -4.4290E-01 -4.3795E-01 -3.3721E-01 -3.3499E-01
-3.3305E-01 -3.2882E-01 -3.1787E-01 -2.9717E-01 2.2649E-02 3.7772E-02
4.3260E-02 7.2880E-02 8.0623E-02 9.8300E-02 1.1025E-01 1.1615E-01
1.1772E-01 1.3067E-01 1.3397E-01 1.3477E-01 1.3740E-01 1.5812E-01
1.6450E-01 1.7082E-01 1.8172E-01 2.8683E-01 3.1224E-01 3.1987E-01
3.3800E-01 3.3856E-01
Non-SCF case, kpt 16 ( 0.08333 0.08333 -0.08333), residuals and eigenvalues=
5.02E-10 5.77E-10 2.49E-10 5.76E-10 5.96E-10 8.11E-10 6.67E-10 5.82E-10
9.02E-10 4.11E-10 4.26E-10 1.72E-10 5.65E-10 9.89E-10 7.27E-10 8.93E-10
1.91E-10 2.36E-10 7.31E-10 2.12E-10 9.35E-10 3.08E-10 5.97E-10 4.09E-10
4.55E-10 6.97E-10 6.63E-10 7.18E-10 5.94E-10 3.00E-10 8.38E-10 6.28E-10
5.54E-10 8.97E-10 2.69E-09 2.72E-07 9.04E-07 4.78E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4530E-01 -9.3979E-01
-5.0163E-01 -4.5540E-01 -4.4284E-01 -4.3860E-01 -3.3735E-01 -3.3482E-01
-3.3297E-01 -3.2828E-01 -3.1751E-01 -2.9752E-01 2.1200E-02 3.9051E-02
4.2728E-02 7.2959E-02 8.0324E-02 9.6667E-02 1.1000E-01 1.1704E-01
1.1743E-01 1.2880E-01 1.3415E-01 1.3453E-01 1.3818E-01 1.5899E-01
1.6479E-01 1.7099E-01 1.8409E-01 2.8823E-01 3.1371E-01 3.2009E-01
3.3812E-01 3.3874E-01
Non-SCF case, kpt 17 ( 0.08889 0.08889 -0.08889), residuals and eigenvalues=
6.86E-10 6.79E-10 3.35E-10 8.78E-10 8.47E-10 6.33E-10 9.64E-10 6.83E-10
3.73E-10 5.20E-10 6.35E-10 1.72E-10 6.72E-10 4.29E-10 9.49E-10 2.70E-10
3.71E-10 2.60E-10 6.54E-10 2.80E-10 8.85E-10 2.08E-10 2.23E-10 6.03E-10
6.11E-10 6.71E-10 4.87E-10 6.83E-10 7.52E-10 4.85E-10 2.15E-10 6.90E-10
9.22E-10 8.97E-10 7.32E-09 3.70E-07 1.55E-06 4.67E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4518E-01 -9.3975E-01
-5.0100E-01 -4.5644E-01 -4.4275E-01 -4.3930E-01 -3.3751E-01 -3.3463E-01
-3.3289E-01 -3.2776E-01 -3.1714E-01 -2.9787E-01 1.9360E-02 3.9366E-02
4.2111E-02 7.2951E-02 8.0007E-02 9.5721E-02 1.0930E-01 1.1686E-01
1.1697E-01 1.2698E-01 1.3426E-01 1.3492E-01 1.3895E-01 1.6034E-01
1.6533E-01 1.7116E-01 1.8612E-01 2.8965E-01 3.1517E-01 3.2030E-01
3.3818E-01 3.3890E-01
Non-SCF case, kpt 18 ( 0.09444 0.09444 -0.09444), residuals and eigenvalues=
9.64E-10 9.84E-10 6.46E-10 9.97E-10 9.29E-10 6.37E-10 4.55E-10 6.06E-10
9.74E-10 9.23E-10 9.75E-10 3.35E-10 2.06E-10 1.77E-10 2.34E-10 1.45E-10
4.18E-10 5.42E-10 1.45E-10 3.67E-10 3.57E-10 3.47E-10 5.89E-10 5.55E-10
3.86E-10 4.77E-10 4.77E-10 4.80E-10 8.73E-10 4.56E-10 5.88E-10 8.52E-10
4.07E-10 1.51E-10 2.89E-07 1.60E-07 1.36E-06 2.18E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4506E-01 -9.3971E-01
-5.0036E-01 -4.5753E-01 -4.4266E-01 -4.4002E-01 -3.3768E-01 -3.3444E-01
-3.3282E-01 -3.2725E-01 -3.1675E-01 -2.9822E-01 1.7485E-02 3.9587E-02
4.1479E-02 7.2884E-02 7.9699E-02 9.4026E-02 1.0858E-01 1.1636E-01
1.1688E-01 1.2509E-01 1.3423E-01 1.3439E-01 1.3974E-01 1.6121E-01
1.6557E-01 1.7137E-01 1.8805E-01 2.9112E-01 3.1663E-01 3.2051E-01
3.3825E-01 3.3904E-01
Non-SCF case, kpt 19 ( 0.10000 0.10000 -0.10000), residuals and eigenvalues=
8.63E-10 9.10E-10 5.58E-10 8.11E-10 4.85E-10 2.52E-10 3.04E-10 8.64E-10
6.34E-10 5.59E-10 2.33E-10 9.07E-10 1.26E-10 8.04E-10 8.33E-10 6.24E-10
2.47E-10 9.01E-10 3.98E-10 6.42E-10 7.77E-10 2.41E-10 4.34E-10 9.70E-10
1.87E-10 3.93E-10 2.68E-10 7.61E-10 2.80E-10 3.31E-10 7.04E-10 9.37E-10
3.79E-10 4.45E-10 1.13E-07 1.03E-08 4.12E-07 5.57E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4494E-01 -9.3967E-01
-4.9969E-01 -4.5868E-01 -4.4257E-01 -4.4077E-01 -3.3787E-01 -3.3425E-01
-3.3275E-01 -3.2677E-01 -3.1635E-01 -2.9857E-01 1.5569E-02 3.9227E-02
4.0716E-02 7.2695E-02 7.9139E-02 9.2321E-02 1.0736E-01 1.1575E-01
1.1622E-01 1.2309E-01 1.3247E-01 1.3429E-01 1.3931E-01 1.6209E-01
1.6565E-01 1.7149E-01 1.8979E-01 2.9261E-01 3.1805E-01 3.2072E-01
3.3830E-01 3.3920E-01
Non-SCF case, kpt 20 ( 0.10556 0.10556 -0.10556), residuals and eigenvalues=
8.67E-10 4.01E-10 4.76E-10 4.61E-10 2.68E-10 9.83E-10 7.03E-10 4.47E-10
5.09E-10 5.95E-10 5.25E-10 7.07E-10 9.24E-11 4.82E-10 8.43E-10 6.32E-10
9.98E-10 1.45E-10 8.65E-10 6.09E-10 5.73E-10 9.41E-10 9.30E-10 5.83E-10
1.81E-10 6.71E-10 9.53E-10 3.56E-10 4.87E-10 9.69E-10 8.13E-10 4.21E-10
7.85E-10 6.99E-10 2.17E-07 3.14E-08 4.58E-07 3.49E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4481E-01 -9.3963E-01
-4.9899E-01 -4.5983E-01 -4.4246E-01 -4.4151E-01 -3.3806E-01 -3.3404E-01
-3.3267E-01 -3.2631E-01 -3.1592E-01 -2.9889E-01 1.4290E-02 3.9805E-02
4.0117E-02 7.2664E-02 7.8865E-02 9.0759E-02 1.0739E-01 1.1558E-01
1.1659E-01 1.2139E-01 1.3225E-01 1.3457E-01 1.3998E-01 1.6358E-01
1.6606E-01 1.7182E-01 1.9170E-01 2.9419E-01 3.1947E-01 3.2094E-01
3.3840E-01 3.3944E-01
Non-SCF case, kpt 21 ( 0.11111 0.11111 -0.11111), residuals and eigenvalues=
6.41E-10 3.23E-10 4.09E-10 9.12E-10 5.88E-10 3.62E-10 8.03E-10 9.32E-10
2.15E-10 2.39E-10 5.99E-10 5.48E-10 8.60E-10 4.65E-10 5.90E-10 6.31E-10
5.33E-10 5.41E-10 7.33E-10 1.97E-10 9.25E-10 6.86E-10 9.48E-10 9.88E-10
5.15E-10 7.76E-10 4.74E-10 1.56E-10 2.25E-10 4.99E-10 3.41E-10 2.98E-10
3.80E-10 6.77E-10 3.59E-08 1.18E-08 9.81E-08 3.42E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4467E-01 -9.3959E-01
-4.9827E-01 -4.6100E-01 -4.4235E-01 -4.4230E-01 -3.3826E-01 -3.3383E-01
-3.3260E-01 -3.2589E-01 -3.1548E-01 -2.9921E-01 1.2325E-02 3.9473E-02
4.0065E-02 7.2030E-02 7.8500E-02 8.9109E-02 1.0662E-01 1.1476E-01
1.1589E-01 1.1984E-01 1.3134E-01 1.3471E-01 1.4059E-01 1.6453E-01
1.6615E-01 1.7130E-01 1.9340E-01 2.9580E-01 3.2080E-01 3.2114E-01
3.3848E-01 3.3958E-01
Non-SCF case, kpt 22 ( 0.11667 0.11667 -0.11667), residuals and eigenvalues=
4.74E-10 6.65E-10 6.20E-10 9.88E-10 2.32E-10 9.18E-10 1.58E-10 5.44E-10
2.20E-10 5.41E-10 4.42E-10 4.39E-10 7.53E-10 5.43E-10 1.98E-10 8.00E-10
1.77E-10 2.56E-10 6.85E-10 5.91E-10 9.20E-10 1.85E-10 3.63E-10 5.11E-10
4.66E-10 9.95E-10 5.66E-10 7.55E-10 4.09E-10 1.83E-10 4.02E-10 6.51E-10
8.72E-10 9.96E-10 1.65E-08 1.61E-07 1.59E-08 6.39E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4454E-01 -9.3955E-01
-4.9749E-01 -4.6217E-01 -4.4307E-01 -4.4222E-01 -3.3847E-01 -3.3361E-01
-3.3253E-01 -3.2550E-01 -3.1501E-01 -2.9950E-01 1.0381E-02 3.9046E-02
4.0342E-02 7.2027E-02 7.8259E-02 8.7480E-02 1.0585E-01 1.1415E-01
1.1576E-01 1.1870E-01 1.3040E-01 1.3486E-01 1.4204E-01 1.6547E-01
1.6659E-01 1.7251E-01 1.9518E-01 2.9745E-01 3.2140E-01 3.2207E-01
3.3856E-01 3.3991E-01
Non-SCF case, kpt 23 ( 0.12222 0.12222 -0.12222), residuals and eigenvalues=
7.47E-10 4.02E-10 7.36E-10 3.92E-10 5.47E-10 9.76E-10 9.82E-10 7.78E-10
8.83E-10 7.31E-10 1.43E-10 1.22E-10 1.95E-10 5.23E-10 7.30E-10 3.10E-10
9.99E-10 6.34E-10 1.29E-10 2.88E-10 9.21E-10 8.91E-11 2.47E-10 3.08E-10
5.36E-10 4.20E-10 4.00E-10 1.32E-10 1.88E-10 4.00E-10 9.82E-10 7.01E-10
3.71E-10 4.43E-10 1.07E-07 2.25E-08 8.27E-08 4.86E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4440E-01 -9.3950E-01
-4.9668E-01 -4.6334E-01 -4.4385E-01 -4.4209E-01 -3.3870E-01 -3.3339E-01
-3.3245E-01 -3.2516E-01 -3.1454E-01 -2.9976E-01 8.5190E-03 3.9150E-02
4.0647E-02 7.1891E-02 7.8039E-02 8.7611E-02 1.0518E-01 1.1320E-01
1.1578E-01 1.1846E-01 1.2992E-01 1.3526E-01 1.4263E-01 1.6645E-01
1.6686E-01 1.7287E-01 1.9690E-01 2.9916E-01 3.2163E-01 3.2327E-01
3.3866E-01 3.4013E-01
Non-SCF case, kpt 24 ( 0.12778 0.12778 -0.12778), residuals and eigenvalues=
6.33E-10 6.86E-10 3.12E-10 6.40E-10 1.90E-10 3.71E-10 4.01E-10 2.64E-10
1.88E-10 4.17E-10 6.53E-10 1.08E-10 1.72E-10 6.07E-10 5.23E-10 5.48E-10
8.44E-10 9.60E-10 1.33E-10 9.12E-10 3.79E-10 9.07E-11 2.47E-10 8.52E-10
9.33E-10 1.82E-10 3.59E-10 1.32E-10 5.11E-10 4.71E-10 4.59E-10 8.92E-10
6.96E-10 9.43E-10 4.69E-08 3.40E-08 5.73E-07 5.03E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4426E-01 -9.3946E-01
-4.9585E-01 -4.6454E-01 -4.4464E-01 -4.4197E-01 -3.3894E-01 -3.3316E-01
-3.3238E-01 -3.2488E-01 -3.1405E-01 -3.0001E-01 6.5066E-03 3.8555E-02
4.0957E-02 7.1462E-02 7.7051E-02 8.6002E-02 1.0441E-01 1.1210E-01
1.1564E-01 1.1783E-01 1.2894E-01 1.3543E-01 1.4368E-01 1.6713E-01
1.6737E-01 1.7334E-01 1.9896E-01 3.0087E-01 3.2183E-01 3.2440E-01
3.3875E-01 3.4035E-01
Non-SCF case, kpt 25 ( 0.13333 0.13333 -0.13333), residuals and eigenvalues=
4.54E-10 3.90E-10 6.38E-10 9.59E-10 2.88E-10 8.81E-10 8.01E-10 7.98E-10
2.26E-10 6.15E-10 5.46E-10 7.46E-10 1.59E-10 2.18E-10 2.29E-10 4.48E-10
9.01E-10 7.97E-10 3.43E-10 6.50E-10 2.50E-10 7.88E-10 3.46E-10 3.90E-10
3.99E-10 9.04E-10 8.70E-10 3.23E-10 2.38E-10 8.87E-10 8.20E-10 5.69E-10
7.14E-10 4.56E-10 8.31E-09 7.93E-08 9.51E-07 9.53E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4412E-01 -9.3943E-01
-4.9502E-01 -4.6575E-01 -4.4543E-01 -4.4184E-01 -3.3919E-01 -3.3293E-01
-3.3232E-01 -3.2467E-01 -3.1358E-01 -3.0022E-01 4.4136E-03 3.7761E-02
4.1282E-02 7.1322E-02 7.6735E-02 8.4418E-02 1.0360E-01 1.0923E-01
1.1491E-01 1.1734E-01 1.2783E-01 1.3530E-01 1.4414E-01 1.6725E-01
1.6769E-01 1.7249E-01 2.0054E-01 3.0248E-01 3.2205E-01 3.2541E-01
3.3882E-01 3.4055E-01
Non-SCF case, kpt 26 ( 0.13889 0.13889 -0.13889), residuals and eigenvalues=
3.64E-10 5.60E-10 8.80E-10 7.07E-10 6.03E-10 2.98E-10 4.34E-10 1.37E-10
5.27E-10 7.05E-10 9.05E-10 4.35E-10 3.48E-10 6.45E-10 4.65E-10 3.95E-10
3.25E-10 2.10E-10 9.64E-10 5.38E-10 2.34E-10 4.64E-10 9.07E-10 8.23E-10
9.15E-10 6.97E-10 4.19E-10 5.95E-10 6.75E-10 3.33E-10 2.46E-10 2.09E-10
7.50E-10 6.26E-10 6.13E-08 2.07E-07 3.86E-07 1.61E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4397E-01 -9.3940E-01
-4.9419E-01 -4.6695E-01 -4.4621E-01 -4.4172E-01 -3.3946E-01 -3.3270E-01
-3.3226E-01 -3.2452E-01 -3.1308E-01 -3.0045E-01 2.4237E-03 3.6386E-02
4.1624E-02 7.1161E-02 7.6504E-02 8.2611E-02 1.0281E-01 1.0775E-01
1.1453E-01 1.1543E-01 1.2683E-01 1.3547E-01 1.4449E-01 1.6716E-01
1.6857E-01 1.7276E-01 2.0120E-01 3.0400E-01 3.2222E-01 3.2632E-01
3.3890E-01 3.4074E-01
Non-SCF case, kpt 27 ( 0.14444 0.14444 -0.14444), residuals and eigenvalues=
7.80E-10 9.13E-10 9.85E-10 5.76E-10 9.25E-10 4.57E-10 8.35E-10 7.56E-10
9.53E-10 3.12E-10 3.63E-10 4.57E-10 5.60E-10 6.83E-10 1.66E-10 5.13E-10
4.12E-10 2.45E-10 9.07E-10 5.74E-10 2.60E-10 8.08E-10 2.42E-10 6.33E-10
3.03E-10 8.18E-10 5.18E-10 1.50E-10 4.89E-10 7.98E-10 8.52E-10 3.60E-10
8.99E-10 8.05E-10 8.20E-08 5.32E-07 7.42E-07 1.92E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4384E-01 -9.3937E-01
-4.9332E-01 -4.6821E-01 -4.4702E-01 -4.4167E-01 -3.3974E-01 -3.3246E-01
-3.3221E-01 -3.2442E-01 -3.1258E-01 -3.0059E-01 -2.5569E-04 3.5252E-02
4.1710E-02 7.0518E-02 7.6081E-02 8.0926E-02 1.0189E-01 1.0569E-01
1.1295E-01 1.1490E-01 1.2580E-01 1.3560E-01 1.4476E-01 1.6732E-01
1.6932E-01 1.7301E-01 2.0148E-01 3.0552E-01 3.2236E-01 3.2714E-01
3.3897E-01 3.4093E-01
Non-SCF case, kpt 28 ( 0.15000 0.15000 -0.15000), residuals and eigenvalues=
8.39E-10 7.98E-10 9.51E-10 9.28E-10 2.88E-10 6.08E-10 2.12E-10 2.99E-10
4.39E-10 5.44E-10 4.86E-10 6.63E-10 3.52E-10 7.04E-10 2.11E-10 2.32E-10
9.03E-10 4.64E-10 7.48E-10 7.61E-10 5.66E-10 1.52E-10 3.81E-10 8.53E-10
4.66E-10 5.68E-10 6.19E-10 3.01E-10 8.75E-10 2.47E-10 6.31E-10 2.64E-10
6.05E-10 9.93E-10 3.14E-08 2.72E-07 1.96E-06 1.53E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4369E-01 -9.3934E-01
-4.9245E-01 -4.6935E-01 -4.4778E-01 -4.4154E-01 -3.4002E-01 -3.3223E-01
-3.3216E-01 -3.2439E-01 -3.1207E-01 -3.0070E-01 -1.9796E-03 3.4675E-02
4.2078E-02 7.0367E-02 7.5878E-02 7.9424E-02 1.0118E-01 1.0425E-01
1.1281E-01 1.1484E-01 1.2482E-01 1.3577E-01 1.4497E-01 1.6755E-01
1.7014E-01 1.7347E-01 2.0289E-01 3.0718E-01 3.2258E-01 3.2786E-01
3.3908E-01 3.4110E-01
Non-SCF case, kpt 29 ( 0.15556 0.15556 -0.15556), residuals and eigenvalues=
8.24E-10 5.07E-10 4.80E-10 4.05E-10 3.79E-10 4.96E-10 2.37E-10 4.55E-10
6.92E-10 8.22E-10 7.44E-10 4.50E-10 6.19E-11 5.21E-10 2.67E-10 3.64E-10
7.22E-10 6.00E-10 1.61E-10 1.92E-10 9.46E-10 2.27E-10 5.49E-10 8.61E-10
6.15E-10 8.76E-10 8.15E-10 5.60E-10 8.75E-10 8.29E-10 9.71E-10 5.48E-10
6.19E-10 4.63E-10 2.08E-08 2.94E-07 2.89E-06 1.32E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4355E-01 -9.3932E-01
-4.9156E-01 -4.7047E-01 -4.4853E-01 -4.4142E-01 -3.4030E-01 -3.3211E-01
-3.3200E-01 -3.2441E-01 -3.1155E-01 -3.0076E-01 -3.6467E-03 3.4134E-02
4.2464E-02 7.0234E-02 7.5690E-02 7.7952E-02 1.0049E-01 1.0283E-01
1.1266E-01 1.1482E-01 1.2386E-01 1.3595E-01 1.4508E-01 1.6778E-01
1.7094E-01 1.7397E-01 2.0424E-01 3.0880E-01 3.2279E-01 3.2850E-01
3.3918E-01 3.4130E-01
Non-SCF case, kpt 30 ( 0.16111 0.16111 -0.16111), residuals and eigenvalues=
7.94E-10 4.65E-10 5.22E-10 7.31E-10 6.51E-10 7.96E-10 7.21E-10 4.17E-10
3.98E-10 7.60E-10 9.01E-10 1.92E-10 5.73E-10 7.60E-10 2.34E-10 6.27E-10
1.59E-10 1.92E-10 9.16E-10 4.12E-10 3.74E-10 2.20E-10 3.90E-10 8.22E-10
2.83E-10 7.77E-10 9.96E-10 1.50E-10 6.97E-10 6.50E-10 7.66E-10 5.45E-10
7.62E-10 7.23E-10 6.66E-09 1.90E-07 1.91E-06 1.87E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4341E-01 -9.3929E-01
-4.9067E-01 -4.7155E-01 -4.4926E-01 -4.4129E-01 -3.4059E-01 -3.3207E-01
-3.3176E-01 -3.2450E-01 -3.1102E-01 -3.0077E-01 -5.1368E-03 3.3649E-02
4.2997E-02 7.0140E-02 7.5987E-02 7.6520E-02 9.9849E-02 1.0204E-01
1.1406E-01 1.1529E-01 1.2296E-01 1.3620E-01 1.4512E-01 1.6805E-01
1.7173E-01 1.7453E-01 2.0650E-01 3.1040E-01 3.2303E-01 3.2905E-01
3.3931E-01 3.4026E-01
Non-SCF case, kpt 31 ( 0.16667 0.16667 -0.16667), residuals and eigenvalues=
4.68E-10 9.66E-10 9.44E-10 6.73E-10 9.65E-10 7.40E-10 7.66E-10 7.27E-10
4.01E-10 3.81E-10 4.71E-10 7.53E-10 2.10E-10 2.87E-10 2.40E-10 4.32E-10
1.31E-10 9.85E-10 7.01E-10 3.34E-10 8.74E-10 2.11E-10 2.92E-10 5.90E-10
1.98E-10 7.23E-10 9.42E-10 8.92E-10 7.90E-10 6.40E-10 5.12E-10 4.78E-10
6.47E-10 6.07E-10 5.47E-09 1.42E-07 2.02E-06 1.88E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4327E-01 -9.3927E-01
-4.8979E-01 -4.7258E-01 -4.4998E-01 -4.4117E-01 -3.4089E-01 -3.3204E-01
-3.3153E-01 -3.2464E-01 -3.1050E-01 -3.0077E-01 -6.6759E-03 3.3189E-02
4.3416E-02 7.0044E-02 7.5110E-02 7.5815E-02 9.9217E-02 1.0068E-01
1.1391E-01 1.1534E-01 1.2205E-01 1.3638E-01 1.4507E-01 1.6827E-01
1.7246E-01 1.7506E-01 2.0777E-01 3.1194E-01 3.2323E-01 3.2951E-01
3.3941E-01 3.4042E-01
Non-SCF case, kpt 32 ( 0.17222 0.17222 -0.17222), residuals and eigenvalues=
7.62E-10 5.28E-10 8.39E-10 5.75E-10 6.74E-10 3.75E-10 4.70E-10 8.34E-10
3.35E-10 3.41E-10 3.66E-10 4.08E-10 9.34E-10 1.37E-10 1.94E-10 2.66E-10
7.86E-10 7.61E-10 8.95E-10 3.33E-10 3.86E-10 1.81E-10 1.84E-10 4.09E-10
8.59E-10 4.81E-10 7.52E-10 7.03E-10 7.48E-10 6.56E-10 6.85E-10 4.35E-10
5.44E-10 4.61E-10 4.53E-09 1.72E-07 2.15E-06 1.80E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4313E-01 -9.3926E-01
-4.8892E-01 -4.7357E-01 -4.5067E-01 -4.4105E-01 -3.4120E-01 -3.3201E-01
-3.3130E-01 -3.2484E-01 -3.0997E-01 -3.0074E-01 -8.1384E-03 3.2774E-02
4.3853E-02 6.9972E-02 7.3735E-02 7.5661E-02 9.8620E-02 9.9391E-02
1.1377E-01 1.1538E-01 1.2118E-01 1.3657E-01 1.4494E-01 1.6849E-01
1.7315E-01 1.7561E-01 2.0900E-01 3.1342E-01 3.2343E-01 3.2990E-01
3.3952E-01 3.4057E-01
Non-SCF case, kpt 33 ( 0.17778 0.17778 -0.17778), residuals and eigenvalues=
5.17E-10 3.77E-10 7.52E-10 4.38E-10 8.05E-10 3.92E-10 8.99E-10 4.65E-10
2.62E-10 2.88E-10 1.55E-10 6.59E-10 2.97E-10 6.74E-10 1.58E-10 8.63E-10
6.85E-10 9.76E-10 4.76E-10 3.39E-10 4.89E-10 4.60E-10 6.87E-10 7.64E-10
8.35E-10 2.29E-10 6.13E-10 5.04E-10 8.77E-10 5.68E-10 5.25E-10 3.15E-10
9.35E-10 8.59E-10 4.98E-09 1.01E-07 2.02E-06 1.68E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4300E-01 -9.3925E-01
-4.8809E-01 -4.7452E-01 -4.5135E-01 -4.4101E-01 -3.4151E-01 -3.3200E-01
-3.3107E-01 -3.2509E-01 -3.0945E-01 -3.0071E-01 -9.7242E-03 3.2396E-02
4.3854E-02 6.9684E-02 7.2364E-02 7.5369E-02 9.7194E-02 9.8049E-02
1.1353E-01 1.1472E-01 1.2019E-01 1.3673E-01 1.4467E-01 1.6866E-01
1.7375E-01 1.7615E-01 2.0910E-01 3.1484E-01 3.2362E-01 3.3006E-01
3.3960E-01 3.4071E-01
Non-SCF case, kpt 34 ( 0.18333 0.18333 -0.18333), residuals and eigenvalues=
4.74E-10 5.36E-10 3.44E-10 9.40E-10 9.78E-10 2.68E-10 7.79E-10 3.48E-10
3.71E-10 1.35E-10 1.33E-10 7.38E-10 2.58E-10 6.03E-10 9.17E-10 8.36E-10
7.77E-10 2.00E-10 9.53E-10 2.79E-10 6.90E-10 4.97E-10 8.70E-10 5.92E-10
5.52E-10 5.22E-10 4.29E-10 3.89E-10 8.58E-10 3.81E-10 4.36E-10 4.14E-10
9.68E-10 7.82E-10 1.23E-08 2.16E-07 1.41E-06 2.82E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4287E-01 -9.3924E-01
-4.8731E-01 -4.7537E-01 -4.5202E-01 -4.4090E-01 -3.4183E-01 -3.3199E-01
-3.3085E-01 -3.2538E-01 -3.0894E-01 -3.0064E-01 -1.1448E-02 3.1934E-02
4.4007E-02 6.9603E-02 7.0796E-02 7.5173E-02 9.5871E-02 9.6859E-02
1.1284E-01 1.1424E-01 1.1907E-01 1.3692E-01 1.4427E-01 1.6881E-01
1.7369E-01 1.7631E-01 2.1010E-01 3.1616E-01 3.2379E-01 3.3032E-01
3.3964E-01 3.4085E-01
Non-SCF case, kpt 35 ( 0.18889 0.18889 -0.18889), residuals and eigenvalues=
3.87E-10 4.94E-10 9.42E-10 8.24E-10 8.97E-10 2.72E-10 6.59E-10 2.70E-10
3.94E-10 9.33E-10 1.04E-10 1.82E-10 1.39E-10 4.65E-10 5.64E-10 9.55E-10
6.93E-10 2.14E-10 5.10E-10 9.79E-10 2.88E-10 5.85E-10 8.38E-10 5.34E-10
5.19E-10 3.16E-10 3.77E-10 3.50E-10 6.53E-10 3.14E-10 7.11E-10 3.89E-10
9.88E-10 8.88E-10 3.53E-08 2.90E-07 2.48E-06 1.64E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4274E-01 -9.3924E-01
-4.8660E-01 -4.7608E-01 -4.5265E-01 -4.4079E-01 -3.4215E-01 -3.3199E-01
-3.3064E-01 -3.2571E-01 -3.0842E-01 -3.0055E-01 -1.2637E-02 3.1664E-02
4.4489E-02 6.9520E-02 6.9612E-02 7.5074E-02 9.4762E-02 9.6377E-02
1.1273E-01 1.1425E-01 1.1831E-01 1.3711E-01 1.4394E-01 1.6900E-01
1.7423E-01 1.7681E-01 2.1115E-01 3.1744E-01 3.2397E-01 3.3050E-01
3.3974E-01 3.4102E-01
Non-SCF case, kpt 36 ( 0.19444 0.19444 -0.19444), residuals and eigenvalues=
5.31E-10 4.88E-10 6.29E-10 5.48E-10 2.90E-10 3.16E-10 8.66E-10 2.43E-10
2.56E-10 1.54E-10 3.05E-10 1.05E-10 1.62E-10 5.98E-10 7.03E-10 1.04E-10
5.11E-10 2.41E-10 1.25E-10 7.29E-10 3.39E-10 6.30E-10 5.04E-10 4.92E-10
5.15E-10 8.07E-10 3.34E-10 3.68E-10 6.73E-10 4.63E-10 3.62E-10 4.34E-10
2.27E-10 3.35E-10 7.50E-09 9.53E-08 2.34E-06 1.44E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4262E-01 -9.3925E-01
-4.8600E-01 -4.7664E-01 -4.5324E-01 -4.4069E-01 -3.4247E-01 -3.3200E-01
-3.3042E-01 -3.2608E-01 -3.0791E-01 -3.0044E-01 -1.3730E-02 3.1446E-02
4.4990E-02 6.8279E-02 6.9646E-02 7.4998E-02 9.3737E-02 9.5941E-02
1.1264E-01 1.1425E-01 1.1759E-01 1.3731E-01 1.4355E-01 1.6919E-01
1.7473E-01 1.7729E-01 2.1214E-01 3.1864E-01 3.2413E-01 3.3063E-01
3.3983E-01 3.4112E-01
Non-SCF case, kpt 37 ( 0.20000 0.20000 -0.20000), residuals and eigenvalues=
6.82E-10 6.90E-10 9.17E-10 8.08E-10 6.30E-10 6.08E-10 7.31E-10 1.69E-10
3.94E-10 2.45E-10 6.46E-10 7.20E-10 2.70E-10 1.24E-10 2.93E-10 1.23E-10
5.81E-10 2.75E-10 3.80E-10 4.00E-10 4.44E-10 6.96E-10 4.66E-10 6.19E-10
5.50E-10 1.70E-10 7.52E-10 4.43E-10 8.75E-10 7.88E-10 1.95E-10 4.94E-10
3.04E-10 8.16E-10 5.54E-09 8.70E-08 2.61E-06 2.10E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4250E-01 -9.3925E-01
-4.8558E-01 -4.7700E-01 -4.5381E-01 -4.4058E-01 -3.4279E-01 -3.3202E-01
-3.3022E-01 -3.2647E-01 -3.0740E-01 -3.0033E-01 -1.4723E-02 3.1282E-02
4.5508E-02 6.7076E-02 6.9703E-02 7.4944E-02 9.2796E-02 9.5554E-02
1.1256E-01 1.1423E-01 1.1692E-01 1.3751E-01 1.4311E-01 1.6937E-01
1.7518E-01 1.7774E-01 2.1309E-01 3.1976E-01 3.2428E-01 3.3070E-01
3.3992E-01 3.4124E-01
Non-SCF case, kpt 38 ( 0.20556 0.20556 -0.20556), residuals and eigenvalues=
5.41E-10 9.78E-10 6.69E-10 8.94E-10 6.87E-10 4.12E-10 5.53E-10 5.88E-10
6.31E-10 4.40E-10 9.14E-10 3.20E-10 6.31E-10 1.98E-10 7.86E-10 1.57E-10
6.70E-10 2.67E-10 4.04E-10 3.55E-10 5.54E-10 9.03E-10 7.93E-10 7.17E-10
7.14E-10 3.58E-10 5.97E-10 5.81E-10 9.58E-10 1.97E-10 2.69E-10 5.17E-10
2.68E-10 8.44E-10 2.05E-09 2.00E-08 1.56E-06 1.33E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4237E-01 -9.3927E-01
-4.8530E-01 -4.7711E-01 -4.5433E-01 -4.4047E-01 -3.4310E-01 -3.3204E-01
-3.3002E-01 -3.2689E-01 -3.0690E-01 -3.0020E-01 -1.5584E-02 3.1713E-02
4.6185E-02 6.6103E-02 6.9851E-02 7.4914E-02 9.2711E-02 9.5354E-02
1.1272E-01 1.1496E-01 1.1652E-01 1.3771E-01 1.4283E-01 1.6973E-01
1.7563E-01 1.7818E-01 2.1437E-01 3.2083E-01 3.2447E-01 3.3072E-01
3.4000E-01 3.4148E-01
Non-SCF case, kpt 39 ( 0.21111 0.21111 -0.21111), residuals and eigenvalues=
3.07E-10 5.61E-10 8.98E-10 9.24E-10 9.14E-10 5.86E-10 5.79E-10 9.21E-10
3.54E-10 5.85E-10 1.48E-10 1.28E-10 5.64E-10 3.71E-10 1.15E-10 1.78E-10
7.51E-10 3.07E-10 6.26E-10 5.05E-10 7.65E-10 9.71E-10 9.96E-10 1.66E-10
8.59E-10 4.34E-10 3.84E-10 7.50E-10 3.33E-10 2.58E-10 8.27E-10 5.89E-10
2.82E-10 7.17E-10 8.96E-10 3.25E-08 3.36E-06 1.65E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4226E-01 -9.3929E-01
-4.8531E-01 -4.7696E-01 -4.5483E-01 -4.4036E-01 -3.4342E-01 -3.3208E-01
-3.2982E-01 -3.2732E-01 -3.0641E-01 -3.0009E-01 -1.6362E-02 3.1655E-02
4.6746E-02 6.4968E-02 6.9968E-02 7.4907E-02 9.1892E-02 9.5071E-02
1.1268E-01 1.1492E-01 1.1593E-01 1.3791E-01 1.4228E-01 1.6989E-01
1.7600E-01 1.7854E-01 2.1520E-01 3.2179E-01 3.2459E-01 3.3067E-01
3.4007E-01 3.4160E-01
Non-SCF case, kpt 40 ( 0.21667 0.21667 -0.21667), residuals and eigenvalues=
9.69E-10 5.52E-10 6.31E-10 9.16E-10 6.25E-10 3.59E-10 3.47E-10 3.26E-10
8.51E-10 5.97E-10 5.97E-10 3.49E-10 7.14E-10 1.81E-10 9.55E-10 1.49E-10
8.34E-10 8.71E-10 8.19E-10 9.36E-10 4.56E-10 8.53E-10 5.28E-10 8.80E-10
6.27E-10 9.36E-10 2.74E-10 4.38E-10 6.68E-10 8.01E-10 6.68E-10 3.10E-10
9.39E-10 5.07E-10 8.43E-10 6.44E-08 3.57E-06 6.68E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4216E-01 -9.3932E-01
-4.8552E-01 -4.7658E-01 -4.5530E-01 -4.4026E-01 -3.4373E-01 -3.3213E-01
-3.2964E-01 -3.2777E-01 -3.0593E-01 -2.9998E-01 -1.7032E-02 3.1652E-02
4.7324E-02 6.3874E-02 7.0108E-02 7.4924E-02 9.1155E-02 9.4843E-02
1.1267E-01 1.1486E-01 1.1540E-01 1.3812E-01 1.4170E-01 1.7003E-01
1.7633E-01 1.7886E-01 2.1598E-01 3.2267E-01 3.2470E-01 3.3057E-01
3.4014E-01 3.4164E-01
Non-SCF case, kpt 41 ( 0.22222 0.22222 -0.22222), residuals and eigenvalues=
8.26E-10 9.05E-10 4.42E-10 8.34E-10 6.73E-10 8.16E-10 3.91E-10 7.40E-10
9.12E-11 4.77E-10 6.28E-10 3.36E-10 4.74E-10 2.71E-10 5.56E-10 8.79E-10
5.21E-10 7.06E-10 1.77E-10 8.66E-10 5.16E-10 5.90E-10 6.66E-10 5.04E-10
3.26E-10 3.81E-10 2.17E-10 3.58E-10 4.96E-10 5.54E-10 8.02E-10 9.99E-10
6.35E-10 8.54E-10 7.01E-10 4.97E-08 2.44E-06 5.88E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4206E-01 -9.3935E-01
-4.8589E-01 -4.7601E-01 -4.5574E-01 -4.4015E-01 -3.4403E-01 -3.3219E-01
-3.2946E-01 -3.2824E-01 -3.0546E-01 -2.9989E-01 -1.7589E-02 3.1706E-02
4.7916E-02 6.2823E-02 7.0272E-02 7.4964E-02 9.0498E-02 9.4672E-02
1.1268E-01 1.1479E-01 1.1491E-01 1.3833E-01 1.4108E-01 1.7017E-01
1.7662E-01 1.7912E-01 2.1671E-01 3.2348E-01 3.2478E-01 3.3042E-01
3.4018E-01 3.4176E-01
Non-SCF case, kpt 42 ( 0.22778 0.22778 -0.22778), residuals and eigenvalues=
9.60E-10 4.41E-10 2.38E-10 3.82E-10 7.36E-10 1.69E-10 8.91E-10 2.25E-10
1.02E-10 3.49E-10 3.97E-10 5.39E-10 2.33E-10 6.62E-10 3.52E-10 9.17E-10
5.15E-10 2.04E-10 9.88E-10 8.51E-10 4.70E-10 5.10E-10 3.13E-10 2.55E-10
7.59E-10 9.40E-10 2.98E-10 1.50E-10 2.76E-10 2.90E-10 5.31E-10 5.10E-10
7.49E-10 7.06E-10 6.52E-10 1.74E-08 1.39E-06 4.67E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4196E-01 -9.3939E-01
-4.8636E-01 -4.7526E-01 -4.5614E-01 -4.4003E-01 -3.4432E-01 -3.3226E-01
-3.2929E-01 -3.2869E-01 -3.0498E-01 -2.9980E-01 -1.7920E-02 3.2579E-02
4.8546E-02 6.2155E-02 7.1070E-02 7.5474E-02 9.0357E-02 9.4564E-02
1.1431E-01 1.1461E-01 1.1471E-01 1.3896E-01 1.4043E-01 1.7033E-01
1.7688E-01 1.7932E-01 2.1749E-01 3.2421E-01 3.2490E-01 3.3024E-01
3.4025E-01 3.4190E-01
Non-SCF case, kpt 43 ( 0.23333 0.23333 -0.23333), residuals and eigenvalues=
8.49E-10 5.39E-10 9.81E-10 4.77E-10 7.93E-10 1.57E-10 6.14E-10 2.31E-10
7.93E-11 1.99E-10 1.89E-10 2.17E-10 2.16E-10 1.27E-10 2.32E-10 5.57E-10
4.67E-10 6.33E-10 8.85E-10 3.20E-10 8.21E-10 3.54E-10 2.75E-10 4.60E-10
6.39E-10 4.71E-10 6.52E-10 6.95E-10 8.13E-10 2.51E-10 2.75E-10 4.80E-10
5.72E-10 7.45E-10 7.14E-10 1.51E-08 1.07E-06 4.31E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4187E-01 -9.3943E-01
-4.8690E-01 -4.7447E-01 -4.5651E-01 -4.3991E-01 -3.4460E-01 -3.3234E-01
-3.2916E-01 -3.2913E-01 -3.0454E-01 -2.9972E-01 -1.8241E-02 3.2713E-02
4.9160E-02 6.1190E-02 7.1252E-02 7.5589E-02 8.9871E-02 9.4511E-02
1.1423E-01 1.1437E-01 1.1462E-01 1.3916E-01 1.3975E-01 1.7044E-01
1.7708E-01 1.7946E-01 2.1813E-01 3.2488E-01 3.2493E-01 3.2997E-01
3.4027E-01 3.4201E-01
Non-SCF case, kpt 44 ( 0.23889 0.23889 -0.23889), residuals and eigenvalues=
3.21E-10 7.79E-10 3.42E-10 6.29E-10 3.93E-10 8.32E-10 3.25E-10 9.04E-10
7.58E-10 5.79E-10 1.73E-10 2.91E-10 1.26E-10 4.87E-10 9.61E-10 2.36E-10
7.35E-10 2.81E-10 4.15E-10 1.31E-10 1.52E-10 9.32E-10 2.51E-10 5.99E-10
3.30E-10 7.59E-10 2.73E-10 5.41E-10 7.21E-10 8.31E-10 1.90E-10 5.47E-10
8.76E-10 7.20E-10 5.02E-09 5.70E-08 8.84E-07 5.26E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4179E-01 -9.3948E-01
-4.8744E-01 -4.7362E-01 -4.5684E-01 -4.3978E-01 -3.4488E-01 -3.3243E-01
-3.2963E-01 -3.2898E-01 -3.0411E-01 -2.9966E-01 -1.8119E-02 3.2907E-02
4.9786E-02 6.0458E-02 7.1918E-02 7.5727E-02 8.9903E-02 9.4595E-02
1.1451E-01 1.1473E-01 1.1498E-01 1.3953E-01 1.3960E-01 1.7060E-01
1.7804E-01 1.8013E-01 2.1874E-01 3.2496E-01 3.2550E-01 3.2966E-01
3.4031E-01 3.4225E-01
Non-SCF case, kpt 45 ( 0.24444 0.24444 -0.24444), residuals and eigenvalues=
4.58E-10 6.25E-10 6.00E-10 3.46E-10 5.18E-10 4.21E-10 2.07E-10 3.93E-10
7.43E-10 4.87E-10 8.26E-10 6.12E-10 1.47E-10 7.25E-10 2.42E-10 2.12E-10
3.09E-10 8.57E-10 8.31E-10 4.23E-10 6.90E-10 2.08E-10 5.70E-10 6.50E-10
6.82E-10 6.45E-10 2.40E-10 8.87E-10 9.41E-10 5.69E-10 3.98E-10 8.20E-10
6.53E-10 3.67E-10 4.83E-09 2.48E-08 5.04E-07 2.47E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4171E-01 -9.3954E-01
-4.8802E-01 -4.7273E-01 -4.5712E-01 -4.3963E-01 -3.4514E-01 -3.3253E-01
-3.3009E-01 -3.2884E-01 -3.0370E-01 -2.9960E-01 -1.8203E-02 3.3182E-02
5.0373E-02 5.9645E-02 7.2199E-02 7.6110E-02 8.9550E-02 9.4663E-02
1.1470E-01 1.1471E-01 1.1486E-01 1.3966E-01 1.3974E-01 1.7145E-01
1.7811E-01 1.8045E-01 2.1986E-01 3.2495E-01 3.2606E-01 3.2928E-01
3.4029E-01 3.4233E-01
Non-SCF case, kpt 46 ( 0.25000 0.25000 -0.25000), residuals and eigenvalues=
6.74E-13 2.44E-12 2.05E-12 1.88E-12 5.86E-14 4.74E-14 1.63E-12 1.61E-12
2.92E-12 5.01E-12 1.06E-12 4.03E-13 1.31E-12 5.32E-13 2.58E-12 4.43E-12
4.05E-12 6.94E-12 3.09E-12 3.98E-12 1.92E-11 6.31E-12 1.90E-11 2.21E-11
1.27E-11 1.60E-11 1.09E-11 1.77E-11 5.22E-12 1.25E-11 6.81E-12 7.26E-12
1.08E-11 1.59E-12 3.81E-12 3.94E-12 5.15E-07 3.92E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4165E-01 -9.3960E-01
-4.8868E-01 -4.7186E-01 -4.5742E-01 -4.3950E-01 -3.4538E-01 -3.3267E-01
-3.3056E-01 -3.2871E-01 -3.0332E-01 -2.9959E-01 -1.8552E-02 3.2975E-02
4.9266E-02 5.8875E-02 7.1665E-02 7.6500E-02 8.8801E-02 9.3283E-02
1.1244E-01 1.1417E-01 1.1418E-01 1.3798E-01 1.3960E-01 1.7169E-01
1.7793E-01 1.8107E-01 2.1946E-01 3.2480E-01 3.2650E-01 3.2861E-01
3.4014E-01 3.4224E-01
Non-SCF case, kpt 47 ( 0.25556 0.24444 -0.24444), residuals and eigenvalues=
6.49E-10 4.92E-10 4.56E-10 3.93E-10 2.23E-10 6.10E-10 3.00E-10 8.20E-10
5.16E-10 6.24E-10 1.39E-10 5.05E-10 3.14E-10 6.42E-10 7.93E-10 4.23E-10
1.96E-10 2.62E-10 6.61E-10 1.80E-10 7.31E-10 4.40E-10 4.89E-10 8.59E-10
2.04E-10 3.52E-10 9.09E-10 9.53E-10 2.87E-10 7.90E-10 2.89E-10 2.34E-10
3.18E-10 6.24E-10 5.92E-10 8.08E-10 7.67E-08 2.45E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4164E-01 -9.3959E-01
-4.8862E-01 -4.7183E-01 -4.5738E-01 -4.3949E-01 -3.4539E-01 -3.3278E-01
-3.3047E-01 -3.2875E-01 -3.0332E-01 -2.9959E-01 -1.8030E-02 3.3325E-02
4.9953E-02 5.8779E-02 7.2234E-02 7.6692E-02 8.9422E-02 9.4083E-02
1.1344E-01 1.1467E-01 1.1491E-01 1.3885E-01 1.4002E-01 1.7199E-01
1.7826E-01 1.8149E-01 2.2016E-01 3.2486E-01 3.2654E-01 3.2873E-01
3.4021E-01 3.4231E-01
Non-SCF case, kpt 48 ( 0.26111 0.23889 -0.23889), residuals and eigenvalues=
4.96E-10 9.58E-10 6.01E-10 9.10E-10 1.52E-10 7.91E-10 6.50E-10 2.41E-10
7.92E-10 6.52E-10 4.27E-10 8.25E-10 9.39E-10 1.27E-10 4.52E-10 8.49E-10
6.96E-10 7.57E-10 2.37E-10 9.84E-10 6.28E-10 7.25E-10 1.96E-10 2.71E-10
7.13E-10 5.34E-10 5.14E-10 3.43E-10 9.29E-10 2.58E-10 2.51E-10 5.31E-10
7.16E-10 6.93E-10 9.55E-10 1.73E-09 1.01E-07 4.71E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4164E-01 -9.3959E-01
-4.8857E-01 -4.7184E-01 -4.5734E-01 -4.3950E-01 -3.4542E-01 -3.3311E-01
-3.3025E-01 -3.2886E-01 -3.0337E-01 -2.9964E-01 -1.8196E-02 3.3494E-02
4.9389E-02 5.7630E-02 7.2672E-02 7.6592E-02 8.9513E-02 9.3641E-02
1.1298E-01 1.1461E-01 1.1530E-01 1.3786E-01 1.4064E-01 1.7203E-01
1.7824E-01 1.8147E-01 2.2037E-01 3.2487E-01 3.2656E-01 3.2874E-01
3.4018E-01 3.4228E-01
Non-SCF case, kpt 49 ( 0.26667 0.23333 -0.23333), residuals and eigenvalues=
9.06E-10 9.34E-10 4.85E-10 8.53E-10 3.26E-10 4.38E-10 4.90E-10 6.82E-10
9.18E-10 2.65E-10 9.69E-10 2.45E-10 6.21E-10 2.37E-10 1.72E-10 3.68E-10
3.05E-10 6.76E-10 4.67E-10 5.73E-10 2.03E-10 6.68E-10 3.82E-10 4.81E-10
3.92E-10 1.00E-09 7.79E-10 8.89E-10 3.69E-10 7.61E-10 5.33E-10 2.68E-10
9.57E-10 6.40E-10 9.00E-10 2.42E-09 1.58E-07 6.69E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4162E-01 -9.3957E-01
-4.8849E-01 -4.7182E-01 -4.5727E-01 -4.3952E-01 -3.4547E-01 -3.3354E-01
-3.2999E-01 -3.2905E-01 -3.0344E-01 -2.9972E-01 -1.8326E-02 3.3730E-02
4.8528E-02 5.6903E-02 7.3395E-02 7.6433E-02 8.9627E-02 9.3547E-02
1.1237E-01 1.1453E-01 1.1557E-01 1.3710E-01 1.4089E-01 1.7260E-01
1.7803E-01 1.8130E-01 2.2073E-01 3.2490E-01 3.2658E-01 3.2875E-01
3.4012E-01 3.4220E-01
Non-SCF case, kpt 50 ( 0.27222 0.22778 -0.22778), residuals and eigenvalues=
9.61E-10 3.64E-10 5.81E-10 6.66E-10 7.06E-10 5.99E-10 8.02E-10 5.45E-10
3.35E-10 5.71E-10 2.49E-10 8.18E-10 9.48E-10 4.30E-10 2.69E-10 2.89E-10
4.97E-10 6.91E-10 1.89E-10 8.66E-10 3.50E-10 6.58E-10 2.75E-10 8.16E-10
9.06E-10 6.18E-10 9.22E-10 6.13E-10 7.09E-10 4.21E-10 9.39E-10 9.11E-10
6.99E-10 4.02E-10 4.56E-10 1.71E-09 3.50E-07 4.13E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4160E-01 -9.3956E-01
-4.8835E-01 -4.7180E-01 -4.5716E-01 -4.3955E-01 -3.4554E-01 -3.3403E-01
-3.2972E-01 -3.2931E-01 -3.0354E-01 -2.9983E-01 -1.8586E-02 3.4156E-02
4.7718E-02 5.6098E-02 7.4248E-02 7.6225E-02 8.9719E-02 9.3517E-02
1.1233E-01 1.1448E-01 1.1659E-01 1.3612E-01 1.4205E-01 1.7352E-01
1.7807E-01 1.8100E-01 2.2122E-01 3.2492E-01 3.2662E-01 3.2879E-01
3.4003E-01 3.4215E-01
Non-SCF case, kpt 51 ( 0.27778 0.22222 -0.22222), residuals and eigenvalues=
8.06E-10 3.23E-10 7.68E-10 9.27E-10 4.44E-10 8.18E-10 6.82E-10 6.93E-10
2.66E-10 9.73E-10 4.87E-10 8.49E-10 9.03E-10 2.85E-10 6.97E-10 5.34E-10
6.08E-10 5.19E-10 4.74E-10 2.48E-10 6.46E-10 1.36E-10 7.77E-10 2.82E-10
9.53E-10 9.02E-10 4.63E-10 9.87E-10 6.93E-10 5.39E-10 1.84E-10 4.93E-10
8.54E-10 6.60E-10 7.73E-10 2.49E-09 6.91E-07 5.16E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4158E-01 -9.3953E-01
-4.8819E-01 -4.7177E-01 -4.5702E-01 -4.3958E-01 -3.4563E-01 -3.3457E-01
-3.2965E-01 -3.2947E-01 -3.0366E-01 -2.9998E-01 -1.8821E-02 3.4691E-02
4.6444E-02 5.5028E-02 7.5419E-02 7.5959E-02 9.0015E-02 9.3495E-02
1.1192E-01 1.1442E-01 1.1725E-01 1.3555E-01 1.4316E-01 1.7441E-01
1.7849E-01 1.8099E-01 2.2189E-01 3.2497E-01 3.2669E-01 3.2884E-01
3.3994E-01 3.4207E-01
Non-SCF case, kpt 52 ( 0.28333 0.21667 -0.21667), residuals and eigenvalues=
2.76E-10 6.31E-10 7.33E-10 6.43E-10 2.96E-10 2.00E-10 8.94E-10 9.85E-10
7.64E-10 8.59E-10 9.76E-10 8.89E-10 8.11E-10 4.46E-10 8.50E-11 8.54E-10
9.06E-10 3.78E-10 8.85E-10 4.24E-10 1.15E-10 7.02E-10 4.45E-10 6.68E-10
3.43E-10 8.35E-10 5.24E-10 8.06E-10 9.10E-10 6.39E-10 2.58E-10 5.45E-10
9.20E-10 9.91E-10 7.36E-10 3.71E-09 9.52E-07 6.92E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4155E-01 -9.3951E-01
-4.8800E-01 -4.7176E-01 -4.5686E-01 -4.3962E-01 -3.4575E-01 -3.3514E-01
-3.3005E-01 -3.2926E-01 -3.0381E-01 -3.0017E-01 -1.9171E-02 3.4996E-02
4.5042E-02 5.3654E-02 7.5410E-02 7.6313E-02 9.0181E-02 9.3445E-02
1.1152E-01 1.1354E-01 1.1792E-01 1.3497E-01 1.4419E-01 1.7518E-01
1.7921E-01 1.8098E-01 2.2267E-01 3.2501E-01 3.2677E-01 3.2887E-01
3.3982E-01 3.4197E-01
Non-SCF case, kpt 53 ( 0.28889 0.21111 -0.21111), residuals and eigenvalues=
4.20E-10 6.85E-10 7.88E-10 5.67E-10 9.23E-10 2.67E-10 7.51E-10 7.79E-10
9.54E-10 6.07E-10 5.83E-10 3.06E-10 8.26E-10 9.20E-10 3.84E-10 7.25E-10
2.34E-10 8.68E-10 6.99E-10 2.15E-10 7.80E-10 3.56E-10 5.92E-10 8.65E-10
3.80E-10 5.58E-10 9.39E-10 3.43E-10 9.05E-10 8.04E-10 5.28E-10 8.07E-10
8.53E-10 9.97E-10 3.41E-09 1.46E-08 4.18E-06 2.89E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4151E-01 -9.3947E-01
-4.8778E-01 -4.7171E-01 -4.5666E-01 -4.3966E-01 -3.4589E-01 -3.3572E-01
-3.3052E-01 -3.2908E-01 -3.0398E-01 -3.0039E-01 -1.9508E-02 3.5739E-02
4.3557E-02 5.2203E-02 7.5056E-02 7.7586E-02 9.0578E-02 9.3402E-02
1.1132E-01 1.1345E-01 1.1868E-01 1.3456E-01 1.4538E-01 1.7574E-01
1.8031E-01 1.8098E-01 2.2369E-01 3.2508E-01 3.2687E-01 3.2894E-01
3.3971E-01 3.4153E-01
Non-SCF case, kpt 54 ( 0.29444 0.20556 -0.20556), residuals and eigenvalues=
8.98E-10 6.55E-10 9.43E-10 4.35E-10 5.54E-10 2.38E-10 8.09E-10 5.81E-10
7.61E-10 3.53E-10 6.42E-10 2.27E-10 1.54E-10 4.88E-10 9.48E-10 4.84E-10
8.67E-10 4.15E-10 4.33E-10 7.61E-10 9.60E-10 2.86E-10 7.36E-10 6.93E-10
3.59E-10 9.34E-10 9.44E-10 3.19E-10 6.47E-10 8.02E-10 2.25E-10 5.57E-10
8.04E-10 9.78E-10 2.86E-09 1.34E-08 3.11E-06 1.92E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4147E-01 -9.3944E-01
-4.8751E-01 -4.7166E-01 -4.5643E-01 -4.3972E-01 -3.4605E-01 -3.3631E-01
-3.3104E-01 -3.2894E-01 -3.0417E-01 -3.0064E-01 -1.9850E-02 3.6584E-02
4.2051E-02 5.1155E-02 7.4659E-02 7.8837E-02 9.0985E-02 9.3687E-02
1.1205E-01 1.1336E-01 1.1939E-01 1.3434E-01 1.4663E-01 1.7564E-01
1.8098E-01 1.8179E-01 2.2484E-01 3.2517E-01 3.2699E-01 3.2903E-01
3.3956E-01 3.4125E-01
Non-SCF case, kpt 55 ( 0.30000 0.20000 -0.20000), residuals and eigenvalues=
5.58E-10 6.29E-10 9.56E-10 7.71E-10 3.69E-10 3.57E-10 6.64E-10 4.94E-10
5.13E-10 3.92E-10 6.64E-10 1.14E-10 7.66E-10 2.17E-10 8.16E-10 3.01E-10
6.80E-10 3.57E-10 5.74E-10 2.92E-10 6.99E-10 9.23E-10 6.12E-10 6.10E-10
9.05E-10 3.41E-10 7.89E-10 9.92E-10 7.44E-10 4.67E-10 1.72E-10 8.52E-10
8.72E-10 6.47E-10 2.34E-09 8.76E-09 1.72E-06 2.88E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4142E-01 -9.3940E-01
-4.8726E-01 -4.7161E-01 -4.5618E-01 -4.3983E-01 -3.4624E-01 -3.3690E-01
-3.3163E-01 -3.2886E-01 -3.0439E-01 -3.0093E-01 -2.0533E-02 3.7495E-02
3.9500E-02 4.9202E-02 7.4061E-02 7.9936E-02 9.1377E-02 9.3090E-02
1.1163E-01 1.1319E-01 1.2017E-01 1.3380E-01 1.4776E-01 1.7580E-01
1.8095E-01 1.8214E-01 2.2599E-01 3.2525E-01 3.2711E-01 3.2912E-01
3.3936E-01 3.4094E-01
Non-SCF case, kpt 56 ( 0.30556 0.19444 -0.19444), residuals and eigenvalues=
8.43E-10 6.36E-10 4.91E-10 5.03E-10 9.34E-10 3.27E-10 7.95E-10 2.86E-10
4.60E-10 2.37E-10 5.43E-10 1.23E-10 5.13E-10 9.00E-11 9.81E-10 1.91E-10
5.58E-10 3.78E-10 3.39E-10 2.04E-10 9.81E-10 7.30E-10 7.24E-10 3.72E-10
7.40E-10 8.21E-10 7.67E-10 9.14E-10 5.76E-10 8.53E-10 1.46E-10 4.92E-10
7.10E-10 9.68E-10 3.05E-09 1.83E-08 1.59E-06 1.51E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4137E-01 -9.3935E-01
-4.8693E-01 -4.7155E-01 -4.5589E-01 -4.3988E-01 -3.4646E-01 -3.3748E-01
-3.3227E-01 -3.2882E-01 -3.0462E-01 -3.0125E-01 -2.1048E-02 3.8510E-02
3.8784E-02 4.7882E-02 7.3588E-02 8.1442E-02 9.1788E-02 9.3557E-02
1.1185E-01 1.1312E-01 1.2112E-01 1.3383E-01 1.4910E-01 1.7612E-01
1.8096E-01 1.8379E-01 2.2754E-01 3.2536E-01 3.2726E-01 3.2922E-01
3.3915E-01 3.4066E-01
Non-SCF case, kpt 57 ( 0.31111 0.18889 -0.18889), residuals and eigenvalues=
5.98E-10 7.95E-10 7.23E-10 4.35E-10 1.85E-10 4.86E-10 7.51E-10 8.61E-10
4.77E-10 2.53E-10 2.63E-10 1.05E-10 3.21E-10 2.87E-10 9.10E-10 9.65E-10
3.85E-10 3.35E-10 5.66E-10 1.46E-10 9.85E-10 5.61E-10 9.23E-10 1.55E-10
7.78E-10 7.09E-10 7.50E-10 8.04E-10 5.15E-10 6.56E-10 9.07E-10 4.71E-10
5.42E-10 4.23E-10 8.11E-10 4.15E-09 8.01E-07 7.71E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4131E-01 -9.3930E-01
-4.8658E-01 -4.7148E-01 -4.5558E-01 -4.3997E-01 -3.4670E-01 -3.3805E-01
-3.3296E-01 -3.2885E-01 -3.0486E-01 -3.0161E-01 -2.1660E-02 3.7118E-02
3.9523E-02 4.6958E-02 7.3095E-02 8.2806E-02 9.1803E-02 9.3448E-02
1.1265E-01 1.1303E-01 1.2214E-01 1.3351E-01 1.5147E-01 1.7626E-01
1.8108E-01 1.8550E-01 2.2911E-01 3.2547E-01 3.2741E-01 3.2933E-01
3.3893E-01 3.4033E-01
Non-SCF case, kpt 58 ( 0.31667 0.18333 -0.18333), residuals and eigenvalues=
5.85E-10 9.48E-10 6.45E-10 3.98E-10 1.87E-10 4.96E-10 5.36E-10 2.69E-10
3.68E-10 1.86E-10 4.78E-10 1.84E-10 3.89E-10 8.22E-10 8.45E-10 9.93E-10
3.22E-10 3.30E-10 6.14E-10 2.67E-10 9.00E-10 5.29E-10 9.57E-10 3.11E-10
9.61E-10 9.25E-10 7.67E-10 8.72E-10 9.19E-10 5.55E-10 9.00E-10 6.56E-10
5.32E-10 5.50E-10 9.69E-10 5.78E-09 4.42E-07 1.09E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4125E-01 -9.3925E-01
-4.8622E-01 -4.7143E-01 -4.5525E-01 -4.4006E-01 -3.4698E-01 -3.3861E-01
-3.3369E-01 -3.2892E-01 -3.0512E-01 -3.0201E-01 -2.2341E-02 3.5582E-02
4.0663E-02 4.4856E-02 7.2534E-02 8.3723E-02 9.2143E-02 9.2927E-02
1.1274E-01 1.1294E-01 1.2315E-01 1.3345E-01 1.5280E-01 1.7561E-01
1.8109E-01 1.8703E-01 2.3072E-01 3.2559E-01 3.2753E-01 3.2944E-01
3.3865E-01 3.4002E-01
Non-SCF case, kpt 59 ( 0.32222 0.17778 -0.17778), residuals and eigenvalues=
7.62E-10 2.42E-10 8.05E-10 4.86E-10 8.73E-10 6.27E-10 8.46E-10 4.55E-10
2.73E-10 3.66E-10 2.47E-10 2.46E-10 6.71E-10 3.36E-10 9.11E-10 1.91E-10
5.05E-10 4.18E-10 7.10E-10 9.42E-10 8.83E-10 6.87E-10 1.97E-10 1.93E-10
6.62E-10 9.66E-10 9.25E-10 8.69E-10 8.90E-10 7.40E-10 1.36E-10 8.64E-10
7.18E-10 9.26E-10 9.76E-10 6.24E-09 4.95E-07 3.37E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4119E-01 -9.3919E-01
-4.8581E-01 -4.7135E-01 -4.5489E-01 -4.4014E-01 -3.4728E-01 -3.3913E-01
-3.3445E-01 -3.2903E-01 -3.0539E-01 -3.0244E-01 -2.2952E-02 3.4466E-02
4.2008E-02 4.3072E-02 7.1956E-02 8.4798E-02 9.2534E-02 9.3130E-02
1.1296E-01 1.1369E-01 1.2446E-01 1.3348E-01 1.5417E-01 1.7568E-01
1.8111E-01 1.8866E-01 2.3285E-01 3.2575E-01 3.2772E-01 3.2957E-01
3.3838E-01 3.3973E-01
Non-SCF case, kpt 60 ( 0.32778 0.17222 -0.17222), residuals and eigenvalues=
9.56E-10 2.68E-10 8.53E-10 6.68E-10 8.15E-10 4.40E-10 9.16E-10 8.97E-10
1.54E-10 5.62E-10 9.19E-10 4.20E-10 1.45E-10 7.41E-10 2.29E-10 3.16E-10
7.17E-10 9.39E-10 3.19E-10 5.06E-10 8.93E-10 8.90E-10 4.96E-10 4.11E-10
9.54E-10 6.73E-10 2.98E-10 8.59E-10 8.77E-10 5.08E-10 1.70E-10 2.40E-10
9.63E-10 8.07E-10 3.23E-09 8.03E-09 6.19E-07 5.28E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4112E-01 -9.3913E-01
-4.8538E-01 -4.7128E-01 -4.5450E-01 -4.4024E-01 -3.4761E-01 -3.3963E-01
-3.3525E-01 -3.2918E-01 -3.0567E-01 -3.0290E-01 -2.3705E-02 3.3075E-02
4.1114E-02 4.3374E-02 7.1731E-02 8.5938E-02 9.2860E-02 9.3000E-02
1.1320E-01 1.1475E-01 1.2600E-01 1.3383E-01 1.5572E-01 1.7574E-01
1.8115E-01 1.9021E-01 2.3543E-01 3.2591E-01 3.2790E-01 3.2970E-01
3.3810E-01 3.3942E-01
Non-SCF case, kpt 61 ( 0.33333 0.16667 -0.16667), residuals and eigenvalues=
5.15E-10 3.93E-10 6.74E-10 9.67E-10 3.61E-10 8.77E-10 6.57E-10 8.02E-10
7.59E-10 8.43E-10 9.36E-10 1.64E-10 2.99E-10 1.82E-10 2.77E-10 5.59E-10
9.41E-10 7.81E-10 2.88E-10 9.90E-10 8.10E-10 9.84E-10 5.56E-10 6.10E-10
4.88E-10 7.46E-10 6.29E-10 8.99E-10 3.65E-10 7.27E-10 2.05E-10 7.58E-10
5.46E-10 7.71E-10 2.16E-09 5.55E-09 8.08E-07 4.29E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4105E-01 -9.3907E-01
-4.8494E-01 -4.7123E-01 -4.5410E-01 -4.4035E-01 -3.4796E-01 -3.4013E-01
-3.3608E-01 -3.2941E-01 -3.0596E-01 -3.0343E-01 -2.4827E-02 3.2127E-02
3.8311E-02 4.4076E-02 7.1652E-02 8.6946E-02 9.2700E-02 9.3372E-02
1.1314E-01 1.1602E-01 1.2615E-01 1.3454E-01 1.5809E-01 1.7574E-01
1.8146E-01 1.9191E-01 2.3765E-01 3.2603E-01 3.2806E-01 3.2974E-01
3.3778E-01 3.3908E-01
Non-SCF case, kpt 62 ( 0.33889 0.16111 -0.16111), residuals and eigenvalues=
7.12E-10 4.35E-10 9.01E-10 5.30E-10 3.36E-10 7.24E-10 9.22E-10 4.79E-10
7.02E-10 5.98E-10 6.30E-10 5.55E-10 4.43E-10 2.71E-10 1.20E-10 8.43E-10
1.80E-10 3.45E-10 5.20E-10 2.96E-10 9.65E-10 1.96E-10 7.23E-10 9.44E-10
7.23E-10 3.13E-10 2.68E-10 4.89E-10 7.93E-10 8.67E-10 2.88E-10 4.38E-10
9.22E-10 7.46E-10 2.56E-09 4.43E-09 7.10E-07 8.47E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4097E-01 -9.3900E-01
-4.8444E-01 -4.7117E-01 -4.5366E-01 -4.4046E-01 -3.4836E-01 -3.4057E-01
-3.3691E-01 -3.2965E-01 -3.0623E-01 -3.0398E-01 -2.5401E-02 3.0751E-02
3.6570E-02 4.5628E-02 7.1075E-02 8.7820E-02 9.3261E-02 9.3731E-02
1.1334E-01 1.1750E-01 1.2765E-01 1.3562E-01 1.5970E-01 1.7606E-01
1.8186E-01 1.9373E-01 2.4028E-01 3.2620E-01 3.2825E-01 3.2988E-01
3.3755E-01 3.3878E-01
Non-SCF case, kpt 63 ( 0.34444 0.15556 -0.15556), residuals and eigenvalues=
3.62E-10 2.69E-10 8.99E-10 5.24E-10 4.04E-10 6.13E-10 6.74E-10 3.16E-10
2.09E-10 7.28E-10 1.29E-10 6.84E-10 4.30E-10 2.45E-10 1.84E-10 6.88E-10
1.51E-10 5.62E-10 7.32E-10 5.72E-10 1.80E-10 8.13E-10 2.42E-10 3.91E-10
7.60E-10 6.69E-10 5.53E-10 9.68E-10 8.40E-10 1.46E-10 4.03E-10 9.49E-10
9.80E-10 9.59E-10 1.14E-08 8.25E-10 6.70E-07 3.46E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4089E-01 -9.3893E-01
-4.8392E-01 -4.7107E-01 -4.5321E-01 -4.4059E-01 -3.4880E-01 -3.4097E-01
-3.3776E-01 -3.2994E-01 -3.0652E-01 -3.0456E-01 -2.6328E-02 2.9362E-02
3.5242E-02 4.6915E-02 7.0404E-02 8.8349E-02 9.3153E-02 9.4146E-02
1.1384E-01 1.1874E-01 1.2923E-01 1.3641E-01 1.6108E-01 1.7610E-01
1.8190E-01 1.9501E-01 2.4321E-01 3.2637E-01 3.2844E-01 3.3003E-01
3.3724E-01 3.3817E-01
Non-SCF case, kpt 64 ( 0.35000 0.15000 -0.15000), residuals and eigenvalues=
8.17E-10 2.03E-10 4.72E-10 4.33E-10 9.94E-10 2.88E-10 7.19E-10 9.51E-10
7.06E-10 4.70E-10 6.39E-10 1.09E-10 3.11E-10 7.63E-10 3.98E-10 6.13E-10
7.62E-10 3.58E-10 4.89E-10 4.98E-10 7.64E-10 2.77E-10 6.99E-10 7.62E-10
7.64E-10 5.14E-10 8.38E-10 6.95E-10 5.29E-10 9.13E-10 9.44E-10 6.26E-10
7.79E-10 5.57E-10 4.94E-09 5.08E-10 2.97E-07 1.94E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4082E-01 -9.3886E-01
-4.8341E-01 -4.7103E-01 -4.5275E-01 -4.4074E-01 -3.4928E-01 -3.4135E-01
-3.3863E-01 -3.3026E-01 -3.0681E-01 -3.0520E-01 -2.7606E-02 2.7823E-02
3.3309E-02 4.8102E-02 6.9685E-02 8.8543E-02 9.2657E-02 9.4415E-02
1.1382E-01 1.1982E-01 1.3062E-01 1.3657E-01 1.6245E-01 1.7592E-01
1.8196E-01 1.9612E-01 2.4568E-01 3.2650E-01 3.2861E-01 3.3017E-01
3.3691E-01 3.3783E-01
Non-SCF case, kpt 65 ( 0.35556 0.14444 -0.14444), residuals and eigenvalues=
5.27E-10 7.80E-10 3.45E-10 3.90E-10 7.31E-10 4.95E-10 6.40E-10 6.76E-10
6.11E-10 2.81E-10 4.07E-10 9.41E-10 2.80E-10 5.73E-10 9.05E-10 3.20E-10
6.20E-10 1.94E-10 2.67E-10 2.39E-10 4.83E-10 7.96E-10 4.95E-10 9.62E-10
5.28E-10 8.40E-10 8.84E-10 6.17E-10 2.73E-10 8.88E-10 3.16E-10 5.06E-10
4.69E-10 9.07E-10 1.00E-08 7.26E-10 2.62E-07 2.15E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4074E-01 -9.3879E-01
-4.8286E-01 -4.7098E-01 -4.5228E-01 -4.4089E-01 -3.4979E-01 -3.4166E-01
-3.3948E-01 -3.3062E-01 -3.0710E-01 -3.0586E-01 -2.8699E-02 2.6284E-02
3.1818E-02 4.9359E-02 6.8998E-02 8.8865E-02 9.2589E-02 9.4805E-02
1.1382E-01 1.2111E-01 1.3220E-01 1.3689E-01 1.6382E-01 1.7596E-01
1.8203E-01 1.9717E-01 2.4857E-01 3.2664E-01 3.2879E-01 3.3032E-01
3.3660E-01 3.3751E-01
Non-SCF case, kpt 66 ( 0.36111 0.13889 -0.13889), residuals and eigenvalues=
5.96E-10 5.36E-10 5.34E-10 5.21E-10 4.64E-10 9.12E-10 6.45E-10 4.02E-10
1.41E-10 2.33E-10 6.72E-10 5.13E-10 8.05E-10 2.58E-10 6.25E-10 6.60E-10
3.79E-10 8.95E-10 1.29E-10 1.71E-10 8.05E-10 8.44E-10 4.48E-10 3.32E-10
6.98E-10 2.95E-10 4.89E-10 3.08E-10 6.34E-10 6.95E-10 3.44E-10 5.88E-10
5.02E-10 8.80E-10 7.34E-09 6.91E-10 1.67E-07 1.47E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4065E-01 -9.3872E-01
-4.8230E-01 -4.7092E-01 -4.5179E-01 -4.4104E-01 -3.5033E-01 -3.4193E-01
-3.4034E-01 -3.3100E-01 -3.0738E-01 -3.0656E-01 -2.9804E-02 2.4817E-02
3.0626E-02 5.0605E-02 6.8332E-02 8.8913E-02 9.2468E-02 9.5265E-02
1.1350E-01 1.2232E-01 1.3371E-01 1.3748E-01 1.6521E-01 1.7600E-01
1.8178E-01 1.9823E-01 2.5152E-01 3.2679E-01 3.2896E-01 3.3048E-01
3.3630E-01 3.3721E-01
Non-SCF case, kpt 67 ( 0.36667 0.13333 -0.13333), residuals and eigenvalues=
8.03E-10 9.75E-10 6.55E-10 3.70E-10 2.30E-10 6.73E-10 1.42E-10 1.94E-10
8.02E-10 9.75E-10 7.54E-10 1.94E-10 1.32E-10 8.29E-10 8.81E-10 6.03E-10
5.74E-10 2.71E-10 4.73E-10 1.12E-10 3.28E-10 2.58E-10 2.65E-10 2.66E-10
3.06E-10 4.34E-10 5.07E-10 5.49E-10 7.72E-10 5.61E-10 5.45E-10 5.04E-10
2.71E-10 7.93E-10 4.32E-09 8.52E-10 1.08E-07 9.93E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4057E-01 -9.3864E-01
-4.8173E-01 -4.7089E-01 -4.5129E-01 -4.4121E-01 -3.5092E-01 -3.4216E-01
-3.4118E-01 -3.3142E-01 -3.0767E-01 -3.0729E-01 -3.1032E-02 2.3247E-02
2.9330E-02 5.1754E-02 6.7521E-02 8.9099E-02 9.2141E-02 9.5684E-02
1.1346E-01 1.2361E-01 1.3527E-01 1.3755E-01 1.6649E-01 1.7535E-01
1.8181E-01 1.9899E-01 2.5411E-01 3.2693E-01 3.2912E-01 3.3055E-01
3.3595E-01 3.3690E-01
Non-SCF case, kpt 68 ( 0.37222 0.12778 -0.12778), residuals and eigenvalues=
5.22E-10 2.95E-10 8.76E-10 4.25E-10 7.93E-10 1.98E-10 7.57E-10 6.65E-10
9.10E-10 5.61E-10 9.48E-10 2.89E-10 4.01E-10 5.98E-10 9.70E-10 1.48E-10
4.93E-10 5.98E-10 1.88E-10 8.26E-10 1.44E-10 1.71E-10 5.63E-10 4.84E-10
4.33E-10 9.17E-10 4.64E-10 2.87E-10 7.25E-10 7.12E-10 4.55E-10 4.15E-10
8.59E-10 9.00E-10 1.14E-08 8.93E-10 8.39E-08 1.51E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4049E-01 -9.3857E-01
-4.8114E-01 -4.7088E-01 -4.5078E-01 -4.4139E-01 -3.5153E-01 -3.4233E-01
-3.4201E-01 -3.3185E-01 -3.0807E-01 -3.0794E-01 -3.2450E-02 2.1758E-02
2.8093E-02 5.2634E-02 6.6821E-02 8.9057E-02 9.2083E-02 9.5805E-02
1.1328E-01 1.2460E-01 1.3601E-01 1.3797E-01 1.6774E-01 1.7522E-01
1.8190E-01 1.9965E-01 2.5670E-01 3.2705E-01 3.2927E-01 3.3070E-01
3.3568E-01 3.3658E-01
Non-SCF case, kpt 69 ( 0.37778 0.12222 -0.12222), residuals and eigenvalues=
6.84E-10 9.82E-10 5.70E-10 8.42E-10 1.70E-10 1.72E-10 5.84E-10 8.02E-10
6.05E-10 4.96E-10 4.79E-10 2.01E-10 3.19E-10 5.80E-10 7.34E-10 5.82E-10
5.23E-10 1.24E-10 2.48E-10 8.50E-10 6.21E-10 9.43E-10 2.97E-10 7.68E-10
9.48E-10 4.38E-10 5.16E-10 9.15E-10 2.32E-10 5.24E-10 8.85E-10 6.73E-10
2.62E-10 6.79E-10 2.60E-09 5.18E-10 3.50E-08 7.52E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4041E-01 -9.3850E-01
-4.8051E-01 -4.7084E-01 -4.5028E-01 -4.4156E-01 -3.5218E-01 -3.4282E-01
-3.4245E-01 -3.3230E-01 -3.0887E-01 -3.0821E-01 -3.3944E-02 2.0162E-02
2.7155E-02 5.3545E-02 6.6209E-02 8.9152E-02 9.1372E-02 9.6226E-02
1.1323E-01 1.2643E-01 1.3752E-01 1.3816E-01 1.6867E-01 1.7459E-01
1.8195E-01 2.0025E-01 2.5971E-01 3.2719E-01 3.2946E-01 3.3084E-01
3.3541E-01 3.3632E-01
Non-SCF case, kpt 70 ( 0.38333 0.11667 -0.11667), residuals and eigenvalues=
5.70E-10 8.01E-10 3.80E-10 5.65E-10 6.34E-10 2.53E-10 3.62E-10 7.43E-10
1.15E-10 3.91E-10 3.25E-10 2.80E-10 5.52E-10 7.42E-10 8.77E-10 1.75E-10
2.54E-10 2.95E-10 6.41E-10 2.48E-10 8.94E-10 5.71E-10 4.46E-10 2.71E-10
7.90E-10 9.95E-10 7.92E-10 9.81E-10 9.38E-10 7.91E-10 9.80E-10 7.79E-10
3.13E-10 9.09E-10 1.18E-08 9.03E-10 5.15E-09 3.43E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4032E-01 -9.3842E-01
-4.7989E-01 -4.7082E-01 -4.4975E-01 -4.4175E-01 -3.5285E-01 -3.4361E-01
-3.4251E-01 -3.3277E-01 -3.0972E-01 -3.0847E-01 -3.5309E-02 1.8630E-02
2.6225E-02 5.4536E-02 6.5529E-02 8.9110E-02 9.1432E-02 9.6634E-02
1.1309E-01 1.2712E-01 1.3855E-01 1.3923E-01 1.6932E-01 1.7450E-01
1.8192E-01 2.0067E-01 2.6269E-01 3.2732E-01 3.2959E-01 3.3096E-01
3.3516E-01 3.3606E-01
Non-SCF case, kpt 71 ( 0.38889 0.11111 -0.11111), residuals and eigenvalues=
4.37E-10 9.38E-10 6.37E-10 6.22E-10 6.60E-10 7.00E-10 9.35E-10 3.19E-10
4.35E-10 1.86E-10 9.26E-10 7.63E-10 8.57E-11 8.40E-10 1.44E-10 4.55E-10
8.96E-10 6.18E-10 1.66E-10 7.26E-10 7.62E-10 4.11E-10 8.54E-10 7.78E-10
7.50E-10 5.97E-10 4.08E-10 4.73E-10 1.94E-10 8.06E-10 8.88E-10 3.41E-10
8.80E-10 6.33E-10 8.44E-09 7.79E-10 5.35E-09 2.31E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4024E-01 -9.3835E-01
-4.7927E-01 -4.7080E-01 -4.4922E-01 -4.4193E-01 -3.5354E-01 -3.4437E-01
-3.4251E-01 -3.3325E-01 -3.1059E-01 -3.0871E-01 -3.6666E-02 1.7333E-02
2.5372E-02 5.5494E-02 6.4879E-02 8.9188E-02 9.1577E-02 9.7021E-02
1.1305E-01 1.2835E-01 1.3906E-01 1.4094E-01 1.7057E-01 1.7453E-01
1.8206E-01 2.0129E-01 2.6564E-01 3.2745E-01 3.2971E-01 3.3110E-01
3.3495E-01 3.3581E-01
Non-SCF case, kpt 72 ( 0.39444 0.10556 -0.10556), residuals and eigenvalues=
7.35E-10 8.85E-10 5.93E-10 3.40E-10 9.11E-11 7.39E-10 3.35E-10 5.68E-10
7.79E-10 3.74E-10 1.46E-10 9.95E-10 1.16E-10 4.10E-10 2.84E-10 6.61E-10
2.95E-10 1.50E-10 2.90E-10 2.80E-10 1.85E-10 1.46E-10 2.74E-10 3.67E-10
2.85E-10 5.49E-10 4.93E-10 7.49E-10 4.84E-10 4.13E-10 4.17E-10 5.70E-10
4.33E-10 5.58E-10 8.50E-09 8.62E-10 1.93E-08 2.56E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4016E-01 -9.3828E-01
-4.7866E-01 -4.7078E-01 -4.4870E-01 -4.4213E-01 -3.5425E-01 -3.4511E-01
-3.4247E-01 -3.3373E-01 -3.1149E-01 -3.0894E-01 -3.8442E-02 1.5877E-02
2.4301E-02 5.6342E-02 6.4162E-02 8.9175E-02 9.1700E-02 9.6918E-02
1.1289E-01 1.2954E-01 1.3848E-01 1.4228E-01 1.7177E-01 1.7393E-01
1.8193E-01 2.0139E-01 2.6841E-01 3.2752E-01 3.2980E-01 3.3121E-01
3.3477E-01 3.3557E-01
Non-SCF case, kpt 73 ( 0.40000 0.10000 -0.10000), residuals and eigenvalues=
4.18E-10 4.68E-10 3.44E-10 5.23E-10 3.18E-10 1.23E-10 5.64E-10 8.87E-10
7.42E-10 6.10E-10 2.18E-10 1.64E-10 2.42E-10 7.68E-10 5.14E-10 9.95E-10
9.02E-10 2.58E-10 5.10E-10 4.04E-10 1.33E-10 9.69E-10 4.99E-10 4.99E-10
3.11E-10 5.00E-10 8.97E-10 3.32E-10 8.78E-10 5.12E-10 9.58E-10 7.36E-10
8.78E-10 8.84E-10 1.38E-08 1.48E-09 5.73E-08 5.02E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4008E-01 -9.3820E-01
-4.7803E-01 -4.7078E-01 -4.4818E-01 -4.4233E-01 -3.5496E-01 -3.4583E-01
-3.4237E-01 -3.3421E-01 -3.1242E-01 -3.0915E-01 -3.9926E-02 1.4722E-02
2.3583E-02 5.6997E-02 6.2776E-02 8.8670E-02 9.1945E-02 9.7088E-02
1.1282E-01 1.3067E-01 1.3893E-01 1.4392E-01 1.7291E-01 1.7395E-01
1.8202E-01 2.0169E-01 2.7122E-01 3.2763E-01 3.2988E-01 3.3134E-01
3.3461E-01 3.3534E-01
Non-SCF case, kpt 74 ( 0.40556 0.09444 -0.09444), residuals and eigenvalues=
7.28E-10 9.57E-10 6.03E-10 5.26E-10 6.00E-10 9.64E-10 7.16E-10 4.89E-10
2.48E-10 7.15E-10 1.65E-10 2.16E-10 5.91E-10 1.72E-10 6.82E-10 5.33E-10
2.35E-10 3.91E-10 8.43E-10 2.52E-10 5.78E-10 2.34E-10 4.44E-10 3.42E-10
3.23E-10 5.26E-10 8.03E-10 5.27E-10 8.97E-10 9.19E-10 2.99E-10 6.37E-10
9.05E-10 6.87E-10 1.03E-08 3.23E-09 7.17E-08 2.47E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4000E-01 -9.3813E-01
-4.7743E-01 -4.7078E-01 -4.4765E-01 -4.4255E-01 -3.5569E-01 -3.4652E-01
-3.4220E-01 -3.3470E-01 -3.1337E-01 -3.0937E-01 -4.1653E-02 1.3642E-02
2.2764E-02 5.7704E-02 6.2524E-02 8.9182E-02 9.1590E-02 9.6981E-02
1.1270E-01 1.3156E-01 1.3959E-01 1.4519E-01 1.7388E-01 1.7399E-01
1.8244E-01 2.0201E-01 2.7312E-01 3.2776E-01 3.2996E-01 3.3146E-01
3.3448E-01 3.3509E-01
Non-SCF case, kpt 75 ( 0.41111 0.08889 -0.08889), residuals and eigenvalues=
8.84E-10 7.00E-10 5.99E-10 5.17E-10 4.36E-10 6.74E-10 7.19E-10 5.69E-10
9.08E-10 8.24E-10 4.06E-10 2.90E-10 2.68E-10 2.83E-10 8.63E-10 5.90E-10
6.49E-10 4.35E-10 6.12E-10 2.88E-10 7.90E-10 2.95E-10 5.56E-10 8.52E-10
6.10E-10 2.64E-10 8.55E-10 7.27E-10 8.59E-10 7.05E-10 6.34E-10 5.78E-10
8.52E-10 7.55E-10 7.44E-08 1.77E-07 2.19E-07 1.97E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3992E-01 -9.3807E-01
-4.7680E-01 -4.7077E-01 -4.4713E-01 -4.4274E-01 -3.5641E-01 -3.4718E-01
-3.4197E-01 -3.3517E-01 -3.1434E-01 -3.0956E-01 -4.2805E-02 1.2748E-02
2.2511E-02 5.8251E-02 6.2125E-02 8.9317E-02 9.2002E-02 9.7370E-02
1.1259E-01 1.3346E-01 1.4016E-01 1.4672E-01 1.7395E-01 1.7508E-01
1.8262E-01 2.0273E-01 2.7597E-01 3.2787E-01 3.3001E-01 3.3163E-01
3.3442E-01 3.3490E-01
Non-SCF case, kpt 76 ( 0.41667 0.08333 -0.08333), residuals and eigenvalues=
8.01E-10 3.79E-10 7.47E-10 9.83E-10 4.90E-10 4.40E-10 5.21E-10 3.75E-10
6.61E-10 5.59E-10 3.72E-10 2.68E-10 2.06E-10 1.62E-10 5.84E-10 4.21E-10
8.38E-10 2.32E-10 3.27E-10 2.31E-10 7.91E-10 2.30E-10 4.97E-10 8.20E-10
4.68E-10 2.57E-10 8.93E-10 8.20E-10 6.50E-10 9.81E-10 7.98E-10 5.70E-10
7.60E-10 9.43E-10 5.93E-08 2.21E-07 1.33E-07 1.33E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3984E-01 -9.3800E-01
-4.7619E-01 -4.7078E-01 -4.4662E-01 -4.4293E-01 -3.5711E-01 -3.4781E-01
-3.4171E-01 -3.3561E-01 -3.1532E-01 -3.0973E-01 -4.4095E-02 1.1893E-02
2.1969E-02 5.8655E-02 6.2050E-02 8.9485E-02 9.2437E-02 9.7540E-02
1.1264E-01 1.3550E-01 1.4071E-01 1.4831E-01 1.7427E-01 1.7615E-01
1.8292E-01 2.0315E-01 2.7889E-01 3.2799E-01 3.3005E-01 3.3175E-01
3.3436E-01 3.3471E-01
Non-SCF case, kpt 77 ( 0.42222 0.07778 -0.07778), residuals and eigenvalues=
9.55E-10 9.33E-10 9.88E-10 8.75E-10 2.67E-10 2.41E-10 3.62E-10 2.51E-10
4.64E-10 2.11E-10 2.55E-10 1.90E-10 1.69E-10 1.00E-10 3.99E-10 3.38E-10
5.30E-10 8.54E-10 2.36E-10 8.91E-10 7.10E-10 8.62E-10 3.94E-10 7.31E-10
5.70E-10 7.53E-10 8.53E-10 3.94E-10 8.73E-10 4.48E-10 5.71E-10 4.84E-10
4.98E-10 6.84E-10 4.24E-08 2.40E-07 7.48E-08 1.37E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3977E-01 -9.3793E-01
-4.7559E-01 -4.7077E-01 -4.4611E-01 -4.4314E-01 -3.5781E-01 -3.4841E-01
-3.4139E-01 -3.3605E-01 -3.1633E-01 -3.0989E-01 -4.5264E-02 1.1120E-02
2.2245E-02 5.8793E-02 6.1911E-02 8.9618E-02 9.2946E-02 9.8150E-02
1.1256E-01 1.3590E-01 1.4255E-01 1.4973E-01 1.7419E-01 1.7725E-01
1.8318E-01 2.0366E-01 2.8139E-01 3.2810E-01 3.3009E-01 3.3194E-01
3.3429E-01 3.3453E-01
Non-SCF case, kpt 78 ( 0.42778 0.07222 -0.07222), residuals and eigenvalues=
6.09E-10 5.62E-10 7.31E-10 8.43E-10 1.67E-10 7.75E-10 8.92E-10 3.33E-10
1.86E-10 1.04E-10 1.69E-10 1.36E-10 1.43E-10 2.70E-10 2.79E-10 2.04E-10
3.77E-10 4.07E-10 6.01E-10 6.36E-10 6.18E-10 8.01E-10 8.25E-10 4.23E-10
8.13E-10 5.96E-10 9.96E-10 3.99E-10 3.35E-10 8.62E-10 5.39E-10 5.18E-10
7.22E-10 7.93E-10 3.97E-08 2.83E-07 3.34E-08 1.55E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3970E-01 -9.3787E-01
-4.7501E-01 -4.7080E-01 -4.4564E-01 -4.4335E-01 -3.5849E-01 -3.4899E-01
-3.4104E-01 -3.3647E-01 -3.1735E-01 -3.1005E-01 -4.6545E-02 1.0047E-02
2.1579E-02 5.8576E-02 6.1822E-02 8.9629E-02 9.3381E-02 9.7911E-02
1.1191E-01 1.3692E-01 1.4221E-01 1.5059E-01 1.7409E-01 1.7693E-01
1.8308E-01 2.0380E-01 2.8354E-01 3.2817E-01 3.3007E-01 3.3203E-01
3.3426E-01 3.3435E-01
Non-SCF case, kpt 79 ( 0.43333 0.06667 -0.06667), residuals and eigenvalues=
4.70E-10 2.46E-10 2.43E-10 7.50E-10 9.44E-10 9.51E-10 5.72E-10 5.14E-10
1.44E-10 7.25E-11 1.34E-10 1.26E-10 1.04E-10 3.85E-10 1.97E-10 2.01E-10
2.87E-10 1.89E-10 8.81E-10 5.25E-10 5.17E-10 6.38E-10 8.36E-10 2.71E-10
7.93E-10 9.05E-10 7.42E-10 5.24E-10 1.66E-10 8.53E-10 5.14E-10 6.43E-10
7.46E-10 9.05E-10 4.02E-08 3.25E-07 1.88E-06 2.41E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3964E-01 -9.3782E-01
-4.7445E-01 -4.7082E-01 -4.4518E-01 -4.4354E-01 -3.5913E-01 -3.4953E-01
-3.4066E-01 -3.3683E-01 -3.1838E-01 -3.1018E-01 -4.7742E-02 9.4074E-03
2.1166E-02 5.8377E-02 6.1888E-02 8.9747E-02 9.3943E-02 9.7966E-02
1.1163E-01 1.3790E-01 1.4276E-01 1.5179E-01 1.7414E-01 1.7776E-01
1.8332E-01 2.0411E-01 2.8576E-01 3.2824E-01 3.3007E-01 3.3212E-01
3.3420E-01 3.3426E-01
Non-SCF case, kpt 80 ( 0.43889 0.06111 -0.06111), residuals and eigenvalues=
4.17E-10 9.62E-10 8.61E-10 7.23E-10 1.24E-10 1.49E-10 4.07E-10 7.98E-10
9.81E-10 7.59E-11 9.72E-11 9.61E-11 8.53E-11 7.61E-10 1.57E-10 3.05E-10
2.71E-10 3.10E-10 4.32E-10 4.88E-10 4.34E-10 6.02E-10 6.62E-10 1.93E-10
7.89E-10 6.95E-10 5.50E-10 5.61E-10 1.80E-10 9.06E-10 5.53E-10 6.50E-10
4.29E-10 8.56E-10 3.24E-08 4.43E-07 1.45E-06 1.36E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3958E-01 -9.3776E-01
-4.7391E-01 -4.7084E-01 -4.4474E-01 -4.4374E-01 -3.5974E-01 -3.5004E-01
-3.4027E-01 -3.3714E-01 -3.1943E-01 -3.1030E-01 -4.8874E-02 8.8356E-03
2.0798E-02 5.8100E-02 6.2010E-02 8.9876E-02 9.4540E-02 9.7992E-02
1.1132E-01 1.3884E-01 1.4330E-01 1.5290E-01 1.7420E-01 1.7853E-01
1.8356E-01 2.0440E-01 2.8785E-01 3.2831E-01 3.3008E-01 3.3220E-01
3.3405E-01 3.3427E-01
Non-SCF case, kpt 81 ( 0.44444 0.05556 -0.05556), residuals and eigenvalues=
4.89E-10 7.06E-10 7.86E-10 7.10E-10 2.56E-10 2.06E-10 5.45E-10 3.22E-10
7.20E-10 9.16E-11 8.89E-11 6.91E-10 9.27E-11 3.52E-10 1.60E-10 3.67E-10
3.31E-10 1.79E-10 1.78E-10 4.81E-10 4.10E-10 7.02E-10 6.01E-10 2.65E-10
5.68E-10 5.51E-10 5.88E-10 8.37E-10 3.51E-10 9.67E-10 7.16E-10 7.72E-10
6.02E-10 7.88E-10 2.99E-08 1.33E-07 1.38E-06 4.10E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3952E-01 -9.3771E-01
-4.7340E-01 -4.7086E-01 -4.4433E-01 -4.4392E-01 -3.6032E-01 -3.5051E-01
-3.3991E-01 -3.3734E-01 -3.2047E-01 -3.1040E-01 -4.9932E-02 8.3285E-03
2.0472E-02 5.7790E-02 6.2149E-02 9.0015E-02 9.5165E-02 9.7991E-02
1.1098E-01 1.3973E-01 1.4382E-01 1.5392E-01 1.7428E-01 1.7923E-01
1.8381E-01 2.0467E-01 2.8980E-01 3.2837E-01 3.3008E-01 3.3226E-01
3.3392E-01 3.3428E-01
Non-SCF case, kpt 82 ( 0.45000 0.05000 -0.05000), residuals and eigenvalues=
5.73E-10 8.79E-10 8.84E-10 6.64E-10 2.94E-10 3.72E-10 7.41E-10 7.79E-10
1.19E-10 1.76E-10 9.32E-11 9.03E-10 9.47E-10 1.29E-10 2.32E-10 7.28E-10
4.67E-10 7.07E-10 4.45E-10 5.51E-10 4.21E-10 9.51E-10 8.02E-10 6.34E-10
7.17E-10 6.22E-10 3.70E-10 7.58E-10 6.00E-10 4.80E-10 9.04E-10 9.33E-10
7.25E-10 6.17E-10 5.57E-08 6.63E-08 9.68E-07 7.58E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3947E-01 -9.3766E-01
-4.7292E-01 -4.7088E-01 -4.4410E-01 -4.4394E-01 -3.6085E-01 -3.5094E-01
-3.3964E-01 -3.3736E-01 -3.2152E-01 -3.1050E-01 -5.0805E-02 7.8889E-03
2.0248E-02 5.7988E-02 6.2369E-02 9.0269E-02 9.5922E-02 9.8100E-02
1.1063E-01 1.4065E-01 1.4455E-01 1.5498E-01 1.7437E-01 1.7997E-01
1.8407E-01 2.0537E-01 2.9187E-01 3.2842E-01 3.3009E-01 3.3231E-01
3.3380E-01 3.3431E-01
Non-SCF case, kpt 83 ( 0.45556 0.04444 -0.04444), residuals and eigenvalues=
9.90E-10 5.20E-10 3.47E-10 5.91E-10 4.19E-10 9.52E-10 7.66E-10 3.24E-10
3.18E-10 4.28E-10 2.39E-10 4.82E-10 2.63E-10 3.21E-10 3.87E-10 4.99E-10
5.83E-10 1.48E-10 4.70E-10 5.83E-10 3.64E-10 2.72E-10 7.82E-10 3.94E-10
8.48E-10 9.20E-10 7.75E-10 3.94E-10 6.56E-10 5.90E-10 6.98E-10 3.65E-10
6.74E-10 9.27E-10 1.40E-07 9.27E-08 1.02E-06 9.52E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3942E-01 -9.3762E-01
-4.7247E-01 -4.7087E-01 -4.4426E-01 -4.4356E-01 -3.6133E-01 -3.5134E-01
-3.3949E-01 -3.3712E-01 -3.2257E-01 -3.1057E-01 -5.1260E-02 7.8260E-03
2.1023E-02 5.8398E-02 6.2602E-02 9.0862E-02 9.6434E-02 9.8370E-02
1.1069E-01 1.4181E-01 1.4538E-01 1.5625E-01 1.7452E-01 1.8074E-01
1.8506E-01 2.0708E-01 2.9330E-01 3.2848E-01 3.3012E-01 3.3237E-01
3.3371E-01 3.3441E-01
Non-SCF case, kpt 84 ( 0.46111 0.03889 -0.03889), residuals and eigenvalues=
9.17E-10 5.80E-10 4.44E-10 6.55E-10 6.60E-10 7.41E-10 9.32E-10 3.89E-10
4.40E-10 5.14E-10 3.36E-10 7.30E-10 3.23E-10 3.90E-10 5.42E-10 7.46E-10
6.69E-10 2.31E-10 9.67E-10 5.55E-10 4.58E-10 3.69E-10 3.96E-10 3.93E-10
8.74E-10 3.46E-10 9.91E-10 4.60E-10 2.91E-10 8.61E-10 6.75E-10 3.91E-10
5.73E-10 6.63E-10 1.91E-07 4.45E-08 9.11E-07 1.66E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3937E-01 -9.3758E-01
-4.7207E-01 -4.7088E-01 -4.4441E-01 -4.4324E-01 -3.6177E-01 -3.5170E-01
-3.3953E-01 -3.3670E-01 -3.2361E-01 -3.1064E-01 -5.2066E-02 7.4968E-03
2.0808E-02 5.8125E-02 6.2679E-02 9.1011E-02 9.7071E-02 9.8300E-02
1.1029E-01 1.4250E-01 1.4580E-01 1.5691E-01 1.7463E-01 1.8121E-01
1.8533E-01 2.0725E-01 2.9477E-01 3.2852E-01 3.3013E-01 3.3240E-01
3.3362E-01 3.3441E-01
Non-SCF case, kpt 85 ( 0.46667 0.03333 -0.03333), residuals and eigenvalues=
5.82E-10 6.93E-10 4.57E-10 8.48E-10 3.54E-10 7.17E-10 6.77E-10 5.95E-10
5.22E-10 2.44E-10 7.66E-10 4.81E-10 1.25E-10 5.58E-10 1.29E-10 5.31E-10
3.75E-10 3.04E-10 3.48E-10 1.56E-10 6.70E-10 3.51E-10 5.97E-10 4.48E-10
3.23E-10 7.61E-10 9.85E-10 5.22E-10 7.10E-10 1.51E-10 3.42E-10 5.58E-10
5.20E-10 7.01E-10 5.65E-08 6.95E-08 3.89E-07 4.28E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3933E-01 -9.3755E-01
-4.7173E-01 -4.7086E-01 -4.4454E-01 -4.4296E-01 -3.6215E-01 -3.5201E-01
-3.3964E-01 -3.3613E-01 -3.2464E-01 -3.1070E-01 -5.3082E-02 7.5461E-03
2.0649E-02 5.8192E-02 6.2963E-02 9.1486E-02 9.7949E-02 9.8230E-02
1.1015E-01 1.4348E-01 1.4597E-01 1.5832E-01 1.7447E-01 1.8170E-01
1.8577E-01 2.0708E-01 2.9683E-01 3.2855E-01 3.3016E-01 3.3237E-01
3.3358E-01 3.3417E-01
Non-SCF case, kpt 86 ( 0.47222 0.02778 -0.02778), residuals and eigenvalues=
6.36E-10 6.12E-10 8.99E-10 7.10E-10 5.17E-10 1.87E-10 4.54E-10 7.13E-10
4.16E-10 2.12E-10 2.80E-10 4.04E-10 4.87E-10 4.44E-10 5.81E-11 4.72E-10
2.79E-10 2.16E-10 1.16E-10 8.99E-10 8.03E-10 2.47E-10 3.29E-10 5.44E-10
7.51E-10 5.76E-10 8.26E-10 3.34E-10 3.74E-10 8.90E-10 2.57E-10 4.51E-10
6.36E-10 8.15E-10 7.61E-08 4.72E-08 3.05E-07 2.71E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3930E-01 -9.3752E-01
-4.7148E-01 -4.7084E-01 -4.4468E-01 -4.4272E-01 -3.6248E-01 -3.5228E-01
-3.3980E-01 -3.3548E-01 -3.2565E-01 -3.1075E-01 -5.3831E-02 7.3042E-03
2.0288E-02 5.7954E-02 6.2723E-02 9.1623E-02 9.7737E-02 9.8467E-02
1.0947E-01 1.4368E-01 1.4630E-01 1.5858E-01 1.7453E-01 1.8200E-01
1.8599E-01 2.0720E-01 2.9760E-01 3.2857E-01 3.3016E-01 3.3234E-01
3.3350E-01 3.3402E-01
Non-SCF case, kpt 87 ( 0.47778 0.02222 -0.02222), residuals and eigenvalues=
3.45E-10 5.77E-10 5.53E-10 3.49E-10 2.25E-10 9.95E-10 5.76E-10 4.23E-10
2.20E-10 7.26E-10 1.43E-10 2.25E-10 2.27E-10 2.91E-10 4.68E-10 3.73E-10
1.69E-10 8.45E-10 7.48E-10 6.58E-10 4.84E-10 9.00E-10 8.75E-10 2.57E-10
8.07E-10 7.80E-10 4.21E-10 7.23E-10 9.29E-10 5.30E-10 1.97E-10 7.55E-10
4.06E-10 9.63E-10 1.23E-07 3.95E-08 3.55E-07 2.02E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3927E-01 -9.3749E-01
-4.7128E-01 -4.7075E-01 -4.4477E-01 -4.4250E-01 -3.6273E-01 -3.5250E-01
-3.3991E-01 -3.3473E-01 -3.2663E-01 -3.1077E-01 -5.3834E-02 7.2485E-03
2.1189E-02 5.8436E-02 6.2843E-02 9.2196E-02 9.7933E-02 9.9260E-02
1.0967E-01 1.4454E-01 1.4765E-01 1.5903E-01 1.7502E-01 1.8282E-01
1.8630E-01 2.0758E-01 2.9862E-01 3.2860E-01 3.3020E-01 3.3234E-01
3.3347E-01 3.3399E-01
Non-SCF case, kpt 88 ( 0.48333 0.01667 -0.01667), residuals and eigenvalues=
7.05E-10 6.55E-10 8.08E-10 7.48E-10 1.23E-10 3.65E-10 8.07E-10 2.81E-10
1.17E-10 4.66E-10 6.81E-10 7.68E-10 1.10E-10 9.99E-10 1.83E-10 7.13E-10
4.26E-10 4.63E-10 3.27E-10 2.54E-10 2.74E-10 5.08E-10 9.79E-10 7.35E-10
5.94E-10 4.20E-10 7.80E-10 8.55E-10 2.42E-10 2.66E-10 2.83E-10 4.61E-10
7.22E-10 8.65E-10 4.17E-08 2.31E-08 3.12E-07 6.14E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3925E-01 -9.3747E-01
-4.7118E-01 -4.7061E-01 -4.4483E-01 -4.4233E-01 -3.6294E-01 -3.5267E-01
-3.4002E-01 -3.3399E-01 -3.2757E-01 -3.1079E-01 -5.3983E-02 7.3993E-03
2.1712E-02 5.8424E-02 6.3001E-02 9.2412E-02 9.8010E-02 1.0038E-01
1.0973E-01 1.4514E-01 1.4810E-01 1.5952E-01 1.7517E-01 1.8320E-01
1.8697E-01 2.0824E-01 2.9953E-01 3.2864E-01 3.3023E-01 3.3235E-01
3.3344E-01 3.3389E-01
Non-SCF case, kpt 89 ( 0.48889 0.01111 -0.01111), residuals and eigenvalues=
3.56E-10 9.62E-10 9.42E-10 4.04E-10 5.37E-10 5.76E-10 5.73E-10 5.02E-10
4.38E-10 1.78E-10 4.22E-10 4.06E-10 5.51E-10 8.93E-10 4.68E-10 3.88E-10
2.91E-10 4.08E-10 3.99E-10 7.23E-10 9.17E-10 2.02E-10 5.09E-10 8.16E-10
5.28E-10 8.27E-10 4.34E-10 8.97E-10 5.36E-10 9.74E-10 8.36E-10 4.92E-10
5.78E-10 8.34E-10 2.04E-08 1.46E-08 3.20E-07 2.28E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3923E-01 -9.3745E-01
-4.7111E-01 -4.7047E-01 -4.4488E-01 -4.4219E-01 -3.6309E-01 -3.5279E-01
-3.4010E-01 -3.3324E-01 -3.2841E-01 -3.1079E-01 -5.3392E-02 7.4483E-03
2.2799E-02 5.8421E-02 6.3124E-02 9.2841E-02 9.8462E-02 1.0179E-01
1.0952E-01 1.4637E-01 1.4970E-01 1.6028E-01 1.7636E-01 1.8405E-01
1.8751E-01 2.0891E-01 3.0077E-01 3.2866E-01 3.3030E-01 3.3235E-01
3.3348E-01 3.3383E-01
Non-SCF case, kpt 90 ( 0.49444 0.00556 -0.00556), residuals and eigenvalues=
2.51E-10 9.55E-10 6.70E-10 8.22E-10 7.12E-10 2.88E-10 4.89E-10 5.88E-10
2.15E-10 9.62E-10 9.31E-11 3.63E-10 2.13E-10 9.86E-11 8.23E-10 9.19E-10
4.71E-10 2.50E-10 1.84E-10 2.72E-10 2.25E-10 5.92E-10 4.92E-10 9.56E-10
7.43E-10 8.73E-10 6.45E-10 9.98E-10 6.75E-10 6.43E-10 8.62E-10 8.78E-10
9.46E-10 9.09E-10 1.24E-08 2.27E-08 9.57E-07 2.70E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3922E-01 -9.3744E-01
-4.7108E-01 -4.7040E-01 -4.4491E-01 -4.4212E-01 -3.6318E-01 -3.5286E-01
-3.4016E-01 -3.3263E-01 -3.2909E-01 -3.1081E-01 -5.3494E-02 7.3927E-03
2.3100E-02 5.8351E-02 6.3130E-02 9.2926E-02 9.8865E-02 1.0206E-01
1.0931E-01 1.4657E-01 1.4979E-01 1.6041E-01 1.7640E-01 1.8411E-01
1.8759E-01 2.0897E-01 3.0114E-01 3.2867E-01 3.3031E-01 3.3235E-01
3.3348E-01 3.3378E-01
Non-SCF case, kpt 91 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
4.23E-10 9.63E-10 9.22E-10 6.70E-10 4.20E-10 5.95E-10 4.65E-10 4.65E-10
8.73E-10 8.09E-10 4.22E-10 5.14E-10 3.13E-10 8.06E-10 8.90E-10 1.48E-10
9.36E-10 1.80E-10 5.76E-10 8.00E-10 5.32E-10 6.09E-10 3.65E-10 5.91E-10
3.76E-10 9.70E-10 6.18E-10 7.07E-10 7.50E-10 9.81E-10 6.08E-10 5.70E-10
9.53E-10 7.66E-10 5.84E-09 4.92E-08 1.57E-06 1.80E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3921E-01 -9.3744E-01
-4.7107E-01 -4.7038E-01 -4.4493E-01 -4.4210E-01 -3.6321E-01 -3.5289E-01
-3.4017E-01 -3.3237E-01 -3.2938E-01 -3.1081E-01 -5.3552E-02 7.3710E-03
2.3084E-02 5.8327E-02 6.3132E-02 9.2938E-02 9.8854E-02 1.0215E-01
1.0923E-01 1.4662E-01 1.4982E-01 1.6044E-01 1.7641E-01 1.8413E-01
1.8762E-01 2.0898E-01 3.0124E-01 3.2867E-01 3.3032E-01 3.3235E-01
3.3350E-01 3.3376E-01
Non-SCF case, kpt 92 ( 0.49219 0.00000 0.00000), residuals and eigenvalues=
8.88E-10 1.76E-10 5.14E-10 3.93E-10 5.66E-10 2.76E-10 4.57E-10 3.71E-10
8.67E-10 6.15E-10 3.77E-10 8.18E-10 3.92E-10 2.88E-10 1.91E-10 3.95E-10
2.12E-10 2.43E-10 3.00E-10 9.45E-10 8.89E-10 9.30E-11 3.20E-10 2.69E-10
8.24E-10 2.62E-10 6.70E-10 1.98E-10 5.45E-10 6.35E-10 6.52E-10 3.96E-10
9.14E-10 8.55E-10 2.43E-09 1.52E-08 3.36E-07 1.09E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3922E-01 -9.3744E-01
-4.7109E-01 -4.7037E-01 -4.4495E-01 -4.4212E-01 -3.6320E-01 -3.5285E-01
-3.4014E-01 -3.3234E-01 -3.2938E-01 -3.1081E-01 -5.3498E-02 7.3925E-03
2.3094E-02 5.8347E-02 6.3119E-02 9.2914E-02 9.8883E-02 1.0215E-01
1.0923E-01 1.4660E-01 1.4977E-01 1.6041E-01 1.7640E-01 1.8411E-01
1.8759E-01 2.0896E-01 3.0114E-01 3.2866E-01 3.3033E-01 3.3235E-01
3.3348E-01 3.3376E-01
Non-SCF case, kpt 93 ( 0.48438 0.00000 0.00000), residuals and eigenvalues=
8.62E-10 4.06E-10 3.79E-10 8.78E-10 2.87E-10 8.94E-10 5.51E-10 1.64E-10
5.93E-10 8.15E-10 8.28E-10 7.54E-10 5.21E-10 8.94E-10 9.40E-10 3.19E-10
2.55E-10 1.99E-10 1.60E-10 4.29E-10 7.61E-10 1.69E-10 8.54E-10 4.83E-10
2.32E-10 6.34E-10 6.65E-10 9.04E-10 4.70E-10 6.28E-10 2.80E-10 7.74E-10
9.48E-10 9.44E-10 5.56E-09 2.60E-08 4.73E-07 6.34E-09
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3923E-01 -9.3744E-01
-4.7120E-01 -4.7032E-01 -4.4504E-01 -4.4216E-01 -3.6315E-01 -3.5274E-01
-3.4005E-01 -3.3227E-01 -3.2938E-01 -3.1080E-01 -5.3480E-02 7.4391E-03
2.2412E-02 5.8405E-02 6.3080E-02 9.2755E-02 9.8109E-02 1.0215E-01
1.0924E-01 1.4644E-01 1.4960E-01 1.6024E-01 1.7636E-01 1.8405E-01
1.8752E-01 2.0883E-01 3.0072E-01 3.2863E-01 3.3037E-01 3.3236E-01
3.3348E-01 3.3378E-01
Non-SCF case, kpt 94 ( 0.47656 0.00000 0.00000), residuals and eigenvalues=
5.84E-10 5.80E-10 8.74E-10 7.07E-10 8.86E-10 8.57E-10 8.63E-10 9.20E-10
9.65E-11 4.41E-10 9.95E-10 1.71E-10 1.27E-10 1.98E-10 2.01E-10 3.93E-10
4.42E-10 3.76E-10 4.68E-10 2.83E-10 2.46E-10 8.67E-10 9.40E-10 5.04E-10
5.85E-10 8.85E-10 4.15E-10 3.58E-10 6.49E-10 8.58E-10 8.34E-10 5.29E-10
8.78E-10 8.85E-10 7.10E-09 2.73E-08 2.16E-07 1.30E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3926E-01 -9.3745E-01
-4.7132E-01 -4.7027E-01 -4.4518E-01 -4.4227E-01 -3.6310E-01 -3.5257E-01
-3.3989E-01 -3.3210E-01 -3.2939E-01 -3.1082E-01 -5.3466E-02 7.2930E-03
2.2020E-02 5.8311E-02 6.2786E-02 9.2086E-02 9.8111E-02 1.0156E-01
1.0922E-01 1.4631E-01 1.4660E-01 1.5906E-01 1.7538E-01 1.8254E-01
1.8728E-01 2.0828E-01 2.9912E-01 3.2856E-01 3.3035E-01 3.3237E-01
3.3343E-01 3.3378E-01
Non-SCF case, kpt 95 ( 0.46875 0.00000 0.00000), residuals and eigenvalues=
6.85E-10 5.93E-10 4.22E-10 3.38E-10 4.27E-10 9.96E-10 6.30E-10 9.01E-10
1.76E-10 6.79E-10 2.58E-10 2.73E-10 1.85E-10 3.65E-10 8.36E-10 2.60E-10
8.39E-10 5.32E-10 4.01E-10 3.72E-10 5.01E-10 5.26E-10 6.46E-10 7.64E-10
1.63E-10 4.00E-10 9.70E-10 6.88E-10 2.72E-10 9.23E-10 3.79E-10 7.78E-10
7.64E-10 8.90E-10 1.43E-08 6.18E-08 2.43E-07 9.34E-09
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3929E-01 -9.3746E-01
-4.7147E-01 -4.7017E-01 -4.4537E-01 -4.4238E-01 -3.6299E-01 -3.5232E-01
-3.3967E-01 -3.3187E-01 -3.2939E-01 -3.1081E-01 -5.3090E-02 7.4386E-03
2.2061E-02 5.8441E-02 6.2687E-02 9.1957E-02 9.8263E-02 1.0155E-01
1.0923E-01 1.4615E-01 1.4623E-01 1.5879E-01 1.7531E-01 1.8237E-01
1.8711E-01 2.0814E-01 2.9844E-01 3.2849E-01 3.3043E-01 3.3240E-01
3.3347E-01 3.3380E-01
Non-SCF case, kpt 96 ( 0.46094 0.00000 0.00000), residuals and eigenvalues=
5.64E-10 4.56E-10 7.18E-10 5.74E-10 8.51E-10 2.72E-10 1.87E-10 3.23E-10
3.76E-10 3.87E-10 2.71E-10 5.72E-10 4.93E-10 1.36E-10 9.16E-11 9.27E-10
1.36E-10 2.16E-10 5.19E-10 2.96E-10 7.78E-10 9.94E-10 7.80E-10 8.34E-10
3.39E-10 2.28E-10 4.01E-10 9.16E-10 9.69E-10 8.99E-10 8.30E-10 7.92E-10
9.57E-10 7.19E-10 8.81E-09 3.07E-08 2.61E-07 5.16E-09
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3933E-01 -9.3749E-01
-4.7172E-01 -4.7005E-01 -4.4565E-01 -4.4251E-01 -3.6286E-01 -3.5200E-01
-3.3942E-01 -3.3159E-01 -3.2938E-01 -3.1082E-01 -5.2563E-02 7.0225E-03
2.1025E-02 5.8325E-02 6.2114E-02 9.0729E-02 9.7834E-02 1.0140E-01
1.0861E-01 1.4545E-01 1.4545E-01 1.5823E-01 1.7559E-01 1.8211E-01
1.8588E-01 2.0757E-01 2.9722E-01 3.2836E-01 3.3053E-01 3.3245E-01
3.3351E-01 3.3381E-01
Non-SCF case, kpt 97 ( 0.45312 0.00000 0.00000), residuals and eigenvalues=
4.86E-10 6.13E-10 1.50E-10 8.15E-10 5.82E-10 5.50E-10 2.49E-10 4.35E-10
5.38E-10 8.12E-10 3.60E-10 6.90E-10 3.19E-10 7.50E-10 1.26E-10 8.68E-10
1.95E-10 3.05E-10 1.12E-10 4.87E-10 1.31E-10 2.35E-10 4.28E-10 2.57E-10
5.96E-10 3.10E-10 3.92E-10 8.98E-10 4.88E-10 3.32E-10 9.85E-10 6.34E-10
8.52E-10 9.45E-10 1.13E-08 4.78E-08 1.40E-07 3.12E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3937E-01 -9.3750E-01
-4.7195E-01 -4.6990E-01 -4.4594E-01 -4.4267E-01 -3.6270E-01 -3.5162E-01
-3.3908E-01 -3.3123E-01 -3.2938E-01 -3.1080E-01 -5.1989E-02 7.2435E-03
2.1126E-02 5.8528E-02 6.1931E-02 9.0476E-02 9.8066E-02 1.0138E-01
1.0864E-01 1.4489E-01 1.4515E-01 1.5787E-01 1.7548E-01 1.8184E-01
1.8561E-01 2.0733E-01 2.9618E-01 3.2825E-01 3.3066E-01 3.3250E-01
3.3356E-01 3.3384E-01
Non-SCF case, kpt 98 ( 0.44531 0.00000 0.00000), residuals and eigenvalues=
6.50E-10 7.01E-10 2.52E-10 8.93E-10 8.03E-10 3.87E-10 5.12E-10 1.54E-10
8.29E-10 3.28E-10 3.80E-10 9.21E-10 8.38E-10 5.47E-10 1.69E-10 2.89E-10
3.56E-10 8.92E-10 4.89E-10 6.11E-10 1.91E-10 8.15E-10 5.41E-10 8.46E-10
6.01E-10 3.64E-10 6.85E-10 4.77E-10 5.11E-10 6.12E-10 2.21E-10 4.92E-10
7.91E-10 9.90E-10 1.16E-08 5.79E-08 3.96E-08 1.20E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3943E-01 -9.3752E-01
-4.7220E-01 -4.6977E-01 -4.4628E-01 -4.4286E-01 -3.6252E-01 -3.5117E-01
-3.3863E-01 -3.3083E-01 -3.2939E-01 -3.1077E-01 -5.1539E-02 7.4801E-03
2.0668E-02 5.8791E-02 6.2236E-02 9.0135E-02 9.9053E-02 1.0006E-01
1.0931E-01 1.4420E-01 1.4481E-01 1.5809E-01 1.7532E-01 1.8153E-01
1.8528E-01 2.0655E-01 2.9550E-01 3.2813E-01 3.3088E-01 3.3257E-01
3.3370E-01 3.3388E-01
Non-SCF case, kpt 99 ( 0.43750 0.00000 0.00000), residuals and eigenvalues=
6.66E-10 9.64E-10 3.79E-10 7.17E-10 8.88E-10 6.10E-10 3.81E-10 9.79E-10
9.16E-10 7.83E-10 1.64E-10 3.36E-10 4.66E-10 9.13E-10 4.76E-10 1.24E-10
3.86E-10 7.31E-10 1.88E-10 8.82E-10 2.22E-10 5.31E-10 9.82E-10 7.80E-10
5.96E-10 3.08E-10 3.15E-10 8.73E-10 7.17E-10 7.02E-10 8.83E-10 7.32E-10
6.14E-10 6.91E-10 2.59E-08 1.66E-07 6.52E-08 5.75E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3949E-01 -9.3754E-01
-4.7251E-01 -4.6956E-01 -4.4666E-01 -4.4306E-01 -3.6230E-01 -3.5067E-01
-3.3818E-01 -3.3036E-01 -3.2938E-01 -3.1074E-01 -5.0773E-02 7.7806E-03
2.0858E-02 5.9068E-02 6.1964E-02 8.9888E-02 9.9253E-02 1.0003E-01
1.0931E-01 1.4356E-01 1.4435E-01 1.5768E-01 1.7517E-01 1.8119E-01
1.8491E-01 2.0623E-01 2.9414E-01 3.2799E-01 3.3105E-01 3.3264E-01
3.3369E-01 3.3376E-01
Non-SCF case, kpt 100 ( 0.42969 0.00000 0.00000), residuals and eigenvalues=
9.54E-10 8.35E-10 7.17E-10 8.07E-10 8.92E-10 3.12E-10 9.28E-10 7.18E-10
6.72E-10 8.05E-10 3.41E-10 1.99E-10 2.74E-10 4.97E-10 9.45E-10 7.24E-10
7.83E-10 5.75E-10 9.18E-10 6.93E-10 8.68E-10 3.97E-10 5.44E-10 6.60E-10
9.72E-10 9.05E-10 4.12E-10 6.66E-10 5.57E-10 8.34E-10 4.90E-10 5.17E-10
6.75E-10 9.80E-10 3.10E-08 1.49E-07 2.85E-08 6.63E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3955E-01 -9.3757E-01
-4.7286E-01 -4.6932E-01 -4.4708E-01 -4.4327E-01 -3.6206E-01 -3.5012E-01
-3.3767E-01 -3.2985E-01 -3.2938E-01 -3.1072E-01 -4.9911E-02 8.1214E-03
2.1091E-02 5.9380E-02 6.1663E-02 8.9654E-02 9.9434E-02 9.9997E-02
1.0929E-01 1.4289E-01 1.4383E-01 1.5722E-01 1.7501E-01 1.8082E-01
1.8449E-01 2.0587E-01 2.9263E-01 3.2783E-01 3.3124E-01 3.3272E-01
3.3341E-01 3.3381E-01
Non-SCF case, kpt 101 ( 0.42188 0.00000 0.00000), residuals and eigenvalues=
4.47E-10 7.43E-10 8.13E-10 5.35E-10 2.14E-10 7.16E-10 8.23E-10 5.57E-10
8.05E-10 1.46E-10 1.43E-10 7.17E-10 1.80E-10 5.72E-10 4.30E-10 8.90E-10
6.44E-10 4.17E-10 1.80E-10 4.50E-10 9.86E-11 2.99E-10 5.53E-10 6.32E-10
7.23E-10 6.26E-10 3.17E-10 6.27E-10 4.32E-10 5.76E-10 8.42E-10 4.64E-10
9.90E-10 9.77E-10 9.66E-08 1.40E-07 1.33E-08 2.54E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3963E-01 -9.3760E-01
-4.7324E-01 -4.6906E-01 -4.4752E-01 -4.4354E-01 -3.6180E-01 -3.4952E-01
-3.3711E-01 -3.2938E-01 -3.2932E-01 -3.1067E-01 -4.9041E-02 8.4291E-03
2.1384E-02 5.8837E-02 6.1377E-02 8.9401E-02 9.9724E-02 9.9970E-02
1.0906E-01 1.4234E-01 1.4325E-01 1.5663E-01 1.7474E-01 1.8157E-01
1.8296E-01 2.0323E-01 2.9095E-01 3.2766E-01 3.3140E-01 3.3281E-01
3.3310E-01 3.3386E-01
Non-SCF case, kpt 102 ( 0.41406 0.00000 0.00000), residuals and eigenvalues=
9.67E-10 6.40E-10 6.03E-10 4.77E-10 5.08E-10 9.97E-10 7.15E-10 4.55E-10
2.81E-10 3.15E-10 1.35E-10 4.04E-10 1.19E-10 4.05E-10 1.72E-10 5.59E-10
3.18E-10 2.89E-10 1.09E-10 4.51E-10 5.69E-10 2.07E-10 4.61E-10 7.73E-10
3.88E-10 8.44E-10 4.63E-10 8.33E-10 9.48E-10 3.98E-10 6.49E-10 4.08E-10
5.49E-10 8.50E-10 1.17E-07 4.59E-09 9.80E-08 6.23E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3971E-01 -9.3763E-01
-4.7366E-01 -4.6877E-01 -4.4801E-01 -4.4378E-01 -3.6150E-01 -3.4889E-01
-3.3651E-01 -3.2938E-01 -3.2872E-01 -3.1064E-01 -4.8400E-02 8.8486E-03
2.1624E-02 5.9211E-02 6.1009E-02 8.9203E-02 9.9357E-02 9.9946E-02
1.0876E-01 1.4136E-01 1.4261E-01 1.5611E-01 1.7401E-01 1.8099E-01
1.8245E-01 2.0271E-01 2.8918E-01 3.2748E-01 3.3161E-01 3.3275E-01
3.3292E-01 3.3389E-01
Non-SCF case, kpt 103 ( 0.40625 0.00000 0.00000), residuals and eigenvalues=
5.09E-10 8.66E-10 7.31E-10 9.54E-10 5.69E-10 2.61E-10 4.34E-10 3.18E-10
2.46E-10 3.27E-10 5.26E-10 1.74E-10 1.25E-10 3.55E-10 2.83E-10 5.89E-10
1.72E-10 8.20E-10 7.46E-10 6.68E-10 2.31E-10 7.44E-10 6.90E-10 7.24E-10
8.33E-10 7.14E-10 3.74E-10 3.32E-10 5.74E-10 1.94E-10 2.62E-10 5.96E-10
7.04E-10 8.57E-10 8.98E-08 9.85E-10 1.85E-07 7.51E-08
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3980E-01 -9.3766E-01
-4.7410E-01 -4.6844E-01 -4.4852E-01 -4.4401E-01 -3.6116E-01 -3.4821E-01
-3.3587E-01 -3.2938E-01 -3.2808E-01 -3.1060E-01 -4.7197E-02 9.9974E-03
2.2404E-02 5.9806E-02 6.0628E-02 8.9148E-02 9.9487E-02 9.9971E-02
1.0863E-01 1.4206E-01 1.4239E-01 1.5632E-01 1.7384E-01 1.8092E-01
1.8224E-01 2.0263E-01 2.8762E-01 3.2733E-01 3.3185E-01 3.3237E-01
3.3305E-01 3.3395E-01
Non-SCF case, kpt 104 ( 0.39844 0.00000 0.00000), residuals and eigenvalues=
5.29E-10 7.16E-10 7.92E-10 4.01E-10 2.26E-10 7.33E-10 3.99E-10 2.07E-10
1.54E-10 2.45E-10 7.24E-10 1.10E-10 7.79E-11 3.16E-10 1.43E-10 1.30E-10
1.11E-10 3.90E-10 5.86E-10 2.97E-10 7.11E-10 4.18E-10 7.42E-10 4.09E-10
5.83E-10 7.70E-10 7.93E-10 6.64E-10 2.69E-10 6.83E-10 6.97E-10 5.23E-10
6.48E-10 9.25E-10 8.21E-10 1.05E-07 1.67E-07 1.06E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.3990E-01 -9.3770E-01
-4.7458E-01 -4.6810E-01 -4.4905E-01 -4.4426E-01 -3.6081E-01 -3.4751E-01
-3.3519E-01 -3.2938E-01 -3.2740E-01 -3.1056E-01 -4.5986E-02 1.0489E-02
2.2854E-02 6.0184E-02 6.0242E-02 8.8991E-02 9.9525E-02 9.9955E-02
1.0843E-01 1.4133E-01 1.4178E-01 1.5571E-01 1.7360E-01 1.8046E-01
1.8163E-01 2.0210E-01 2.8561E-01 3.2714E-01 3.3195E-01 3.3210E-01
3.3318E-01 3.3397E-01
Non-SCF case, kpt 105 ( 0.39062 0.00000 0.00000), residuals and eigenvalues=
5.78E-10 3.74E-10 7.73E-10 4.64E-10 3.17E-10 8.28E-10 2.13E-10 2.64E-10
6.57E-10 9.04E-10 4.43E-10 3.32E-10 5.78E-10 2.24E-10 1.66E-10 7.85E-10
7.26E-10 2.32E-10 3.25E-10 2.16E-10 2.96E-10 2.00E-10 3.26E-10 7.39E-10
5.96E-10 2.79E-10 9.86E-10 3.48E-10 9.41E-10 4.54E-10 6.33E-10 7.11E-10
5.53E-10 9.22E-10 4.13E-09 3.63E-07 2.67E-07 1.93E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4000E-01 -9.3773E-01
-4.7515E-01 -4.6773E-01 -4.4960E-01 -4.4451E-01 -3.6044E-01 -3.4678E-01
-3.3448E-01 -3.2938E-01 -3.2670E-01 -3.1053E-01 -4.4508E-02 1.0978E-02
2.2056E-02 5.9686E-02 6.0688E-02 8.8733E-02 9.9850E-02 1.0003E-01
1.0808E-01 1.3959E-01 1.4049E-01 1.5503E-01 1.7377E-01 1.7998E-01
1.8095E-01 2.0147E-01 2.8330E-01 3.2689E-01 3.3149E-01 3.3231E-01
3.3325E-01 3.3389E-01
Non-SCF case, kpt 106 ( 0.38281 0.00000 0.00000), residuals and eigenvalues=
5.21E-10 4.96E-10 3.62E-10 3.67E-10 9.98E-11 3.90E-10 9.47E-10 1.81E-10
2.52E-10 4.37E-10 4.23E-10 4.45E-10 1.52E-10 7.67E-10 2.98E-10 5.61E-10
1.27E-10 5.37E-10 4.03E-10 9.98E-10 3.50E-10 4.39E-10 4.14E-10 2.24E-10
8.60E-10 3.05E-10 7.69E-10 6.63E-10 5.15E-10 5.09E-10 2.86E-10 6.65E-10
5.75E-10 5.21E-10 1.84E-09 1.78E-07 1.01E-07 2.84E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4011E-01 -9.3777E-01
-4.7570E-01 -4.6735E-01 -4.5015E-01 -4.4476E-01 -3.6004E-01 -3.4604E-01
-3.3376E-01 -3.2940E-01 -3.2598E-01 -3.1049E-01 -4.3394E-02 1.1521E-02
2.2493E-02 5.9132E-02 6.0090E-02 8.8400E-02 9.9616E-02 9.9693E-02
1.0752E-01 1.3872E-01 1.3963E-01 1.5389E-01 1.7349E-01 1.7934E-01
1.8023E-01 2.0005E-01 2.8067E-01 3.2669E-01 3.3098E-01 3.3256E-01
3.3338E-01 3.3388E-01
Non-SCF case, kpt 107 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
8.50E-10 6.33E-10 6.58E-10 7.75E-10 7.91E-10 6.36E-10 3.22E-10 5.72E-10
2.37E-10 9.87E-10 8.71E-10 3.30E-10 3.61E-10 2.89E-10 2.91E-10 4.97E-10
7.48E-10 3.41E-10 5.75E-10 2.76E-10 8.27E-10 4.24E-10 2.54E-10 3.98E-10
2.43E-10 6.34E-10 3.96E-10 4.27E-10 5.88E-10 8.03E-10 9.57E-10 2.45E-10
8.89E-10 6.75E-10 1.20E-08 3.62E-07 2.76E-07 8.97E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4023E-01 -9.3782E-01
-4.7628E-01 -4.6695E-01 -4.5071E-01 -4.4501E-01 -3.5962E-01 -3.4528E-01
-3.3302E-01 -3.2941E-01 -3.2523E-01 -3.1045E-01 -4.1956E-02 1.2019E-02
2.2979E-02 5.8529E-02 5.9470E-02 8.7360E-02 9.9397E-02 9.9610E-02
1.0719E-01 1.3727E-01 1.3855E-01 1.5312E-01 1.7316E-01 1.7868E-01
1.7912E-01 1.9909E-01 2.7818E-01 3.2645E-01 3.3045E-01 3.3275E-01
3.3352E-01 3.3385E-01
Non-SCF case, kpt 108 ( 0.36719 0.00000 0.00000), residuals and eigenvalues=
6.18E-10 7.29E-10 3.87E-10 7.07E-10 5.94E-10 3.53E-10 2.73E-10 1.33E-10
2.29E-10 9.17E-10 5.46E-10 2.05E-10 4.38E-10 3.76E-10 2.33E-10 1.26E-10
2.27E-10 3.13E-10 3.45E-10 1.99E-10 7.99E-10 9.21E-10 2.17E-10 4.86E-10
2.95E-10 8.82E-10 4.35E-10 3.53E-10 5.62E-10 9.75E-10 7.65E-10 9.96E-10
6.43E-10 8.35E-10 7.27E-10 1.00E-07 1.53E-07 6.35E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4035E-01 -9.3786E-01
-4.7687E-01 -4.6651E-01 -4.5126E-01 -4.4523E-01 -3.5918E-01 -3.4452E-01
-3.3226E-01 -3.2942E-01 -3.2444E-01 -3.1042E-01 -4.0328E-02 1.2647E-02
2.3840E-02 5.7955E-02 5.9994E-02 8.7480E-02 9.9533E-02 9.9614E-02
1.0685E-01 1.3683E-01 1.3757E-01 1.5253E-01 1.7308E-01 1.7823E-01
1.7833E-01 1.9852E-01 2.7583E-01 3.2627E-01 3.2987E-01 3.3301E-01
3.3366E-01 3.3380E-01
Non-SCF case, kpt 109 ( 0.35938 0.00000 0.00000), residuals and eigenvalues=
7.91E-10 3.09E-10 2.92E-10 4.29E-10 2.57E-10 2.64E-10 7.89E-10 1.05E-10
8.73E-10 1.69E-10 4.81E-10 7.15E-10 7.49E-10 8.16E-10 7.46E-10 7.81E-10
6.08E-10 1.82E-10 8.37E-10 9.10E-10 7.08E-10 3.77E-10 7.02E-10 7.37E-10
1.79E-10 4.65E-10 4.83E-10 3.96E-10 8.38E-10 3.06E-10 7.34E-10 8.22E-10
4.28E-10 3.76E-10 1.90E-09 1.51E-07 7.42E-07 1.62E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4048E-01 -9.3790E-01
-4.7748E-01 -4.6602E-01 -4.5181E-01 -4.4543E-01 -3.5870E-01 -3.4373E-01
-3.3151E-01 -3.2943E-01 -3.2360E-01 -3.1038E-01 -3.8605E-02 1.3338E-02
2.4668E-02 5.7733E-02 6.0550E-02 8.7571E-02 9.9417E-02 1.0029E-01
1.0650E-01 1.3655E-01 1.3823E-01 1.5196E-01 1.7312E-01 1.7755E-01
1.7778E-01 1.9783E-01 2.7469E-01 3.2610E-01 3.2927E-01 3.3333E-01
3.3374E-01 3.3382E-01
Non-SCF case, kpt 110 ( 0.35156 0.00000 0.00000), residuals and eigenvalues=
6.91E-10 5.44E-10 5.03E-10 8.59E-10 7.68E-10 2.06E-10 1.89E-10 9.86E-11
4.36E-10 5.17E-10 1.32E-10 6.13E-10 7.20E-10 2.35E-10 2.64E-10 3.10E-10
2.58E-10 4.69E-10 1.76E-10 6.30E-10 3.42E-10 3.49E-10 5.38E-10 9.34E-10
2.45E-10 2.33E-10 6.37E-10 9.60E-10 3.54E-10 8.98E-10 3.87E-10 7.16E-10
6.41E-10 7.66E-10 9.12E-09 3.65E-07 9.22E-07 6.23E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4061E-01 -9.3795E-01
-4.7811E-01 -4.6548E-01 -4.5233E-01 -4.4562E-01 -3.5821E-01 -3.4296E-01
-3.3076E-01 -3.2944E-01 -3.2277E-01 -3.1034E-01 -3.6801E-02 1.4102E-02
2.5609E-02 5.7111E-02 6.1339E-02 8.7718E-02 9.9954E-02 1.0033E-01
1.0636E-01 1.3643E-01 1.3723E-01 1.5266E-01 1.7288E-01 1.7669E-01
1.7750E-01 1.9753E-01 2.7296E-01 3.2595E-01 3.2869E-01 3.3360E-01
3.3375E-01 3.3402E-01
Non-SCF case, kpt 111 ( 0.34375 0.00000 0.00000), residuals and eigenvalues=
5.62E-10 4.89E-10 8.23E-10 6.54E-10 7.08E-10 1.98E-10 3.57E-10 3.68E-10
6.15E-10 6.95E-10 2.30E-10 1.48E-10 6.93E-10 4.85E-10 8.03E-10 4.12E-10
5.23E-10 7.46E-10 2.96E-10 2.07E-10 3.30E-10 8.85E-10 7.53E-10 1.90E-10
4.08E-10 9.33E-10 3.68E-10 9.14E-10 6.96E-10 3.21E-10 6.85E-10 8.76E-10
5.30E-10 9.02E-10 1.24E-08 1.01E-06 4.13E-07 8.37E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4075E-01 -9.3800E-01
-4.7878E-01 -4.6497E-01 -4.5285E-01 -4.4579E-01 -3.5770E-01 -3.4221E-01
-3.3002E-01 -3.2946E-01 -3.2191E-01 -3.1032E-01 -3.5100E-02 1.4828E-02
2.6629E-02 5.6431E-02 6.1927E-02 8.7674E-02 9.9729E-02 1.0037E-01
1.0602E-01 1.3609E-01 1.3616E-01 1.5208E-01 1.7252E-01 1.7579E-01
1.7706E-01 1.9675E-01 2.7035E-01 3.2577E-01 3.2797E-01 3.3365E-01
3.3387E-01 3.3416E-01
Non-SCF case, kpt 112 ( 0.33594 0.00000 0.00000), residuals and eigenvalues=
8.93E-10 7.49E-10 8.45E-10 8.35E-10 3.64E-10 7.14E-10 7.27E-10 2.85E-10
6.57E-10 6.25E-10 4.18E-10 2.11E-10 8.52E-10 1.39E-10 3.63E-10 5.56E-10
8.39E-10 2.31E-10 4.54E-10 3.54E-10 4.32E-10 2.15E-10 9.16E-10 2.96E-10
5.92E-10 1.36E-10 4.71E-10 3.07E-10 4.37E-10 5.34E-10 7.11E-10 3.25E-10
3.38E-10 7.51E-10 3.22E-09 1.32E-06 3.44E-07 3.51E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4089E-01 -9.3806E-01
-4.7948E-01 -4.6444E-01 -4.5335E-01 -4.4594E-01 -3.5717E-01 -3.4146E-01
-3.2948E-01 -3.2931E-01 -3.2104E-01 -3.1029E-01 -3.3345E-02 1.5582E-02
2.7751E-02 5.5722E-02 6.2534E-02 8.7642E-02 9.9490E-02 1.0042E-01
1.0569E-01 1.3492E-01 1.3595E-01 1.5153E-01 1.7215E-01 1.7484E-01
1.7664E-01 1.9593E-01 2.6769E-01 3.2560E-01 3.2720E-01 3.3353E-01
3.3414E-01 3.3429E-01
Non-SCF case, kpt 113 ( 0.32812 0.00000 0.00000), residuals and eigenvalues=
3.91E-10 3.72E-10 7.09E-10 8.05E-10 5.76E-10 4.36E-10 6.25E-10 3.03E-10
9.01E-10 8.56E-10 8.60E-10 2.42E-10 7.90E-10 1.99E-10 6.39E-10 7.28E-10
9.50E-10 3.36E-10 5.89E-10 5.45E-10 6.00E-10 3.08E-10 9.95E-10 9.38E-10
8.05E-10 1.34E-10 5.73E-10 2.24E-10 5.84E-10 7.83E-10 1.67E-10 3.52E-10
7.82E-10 4.29E-10 3.61E-09 1.56E-06 4.39E-07 4.98E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4104E-01 -9.3811E-01
-4.8020E-01 -4.6390E-01 -4.5383E-01 -4.4606E-01 -3.5663E-01 -3.4074E-01
-3.2951E-01 -3.2862E-01 -3.2015E-01 -3.1028E-01 -3.1538E-02 1.6361E-02
2.8976E-02 5.4988E-02 6.3158E-02 8.7620E-02 9.9249E-02 1.0049E-01
1.0539E-01 1.3372E-01 1.3579E-01 1.5100E-01 1.7177E-01 1.7386E-01
1.7624E-01 1.9509E-01 2.6498E-01 3.2542E-01 3.2637E-01 3.3340E-01
3.3441E-01 3.3442E-01
Non-SCF case, kpt 114 ( 0.32031 0.00000 0.00000), residuals and eigenvalues=
6.33E-10 5.22E-10 9.28E-10 8.82E-10 7.71E-10 7.01E-10 3.56E-10 4.01E-10
3.50E-10 6.59E-10 7.31E-11 9.79E-10 9.03E-10 2.71E-10 1.10E-10 1.32E-10
1.28E-10 4.27E-10 5.09E-10 8.95E-10 8.43E-10 3.04E-10 6.33E-10 5.46E-10
9.36E-10 1.79E-10 4.09E-10 9.15E-10 7.51E-10 7.37E-10 2.36E-10 5.19E-10
6.48E-10 9.04E-10 5.02E-09 1.83E-06 1.16E-06 7.42E-07
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4119E-01 -9.3816E-01
-4.8094E-01 -4.6333E-01 -4.5427E-01 -4.4616E-01 -3.5606E-01 -3.4002E-01
-3.2954E-01 -3.2797E-01 -3.1920E-01 -3.1026E-01 -2.9421E-02 1.7163E-02
3.0602E-02 5.5117E-02 6.3796E-02 8.7873E-02 9.9022E-02 1.0058E-01
1.0533E-01 1.3249E-01 1.3567E-01 1.5049E-01 1.7137E-01 1.7283E-01
1.7585E-01 1.9445E-01 2.6222E-01 3.2526E-01 3.2550E-01 3.3325E-01
3.3455E-01 3.3469E-01
Non-SCF case, kpt 115 ( 0.31250 0.00000 0.00000), residuals and eigenvalues=
8.70E-10 7.93E-10 4.40E-10 6.93E-10 2.52E-10 9.23E-10 1.55E-10 8.22E-10
6.55E-10 2.22E-10 4.53E-10 3.68E-10 9.89E-10 1.98E-10 2.10E-10 7.16E-10
3.17E-10 6.06E-10 7.30E-10 4.31E-10 8.68E-10 4.78E-10 8.64E-10 4.08E-10
8.27E-10 8.13E-10 8.28E-10 6.71E-10 9.64E-10 9.12E-10 7.46E-10 5.17E-10
7.34E-10 7.42E-10 3.24E-08 1.09E-08 4.35E-05 1.32E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4135E-01 -9.3822E-01
-4.8170E-01 -4.6275E-01 -4.5467E-01 -4.4622E-01 -3.5548E-01 -3.3934E-01
-3.2958E-01 -3.2736E-01 -3.1829E-01 -3.1026E-01 -2.7531E-02 1.7987E-02
3.2047E-02 5.4332E-02 6.4446E-02 8.7855E-02 9.8806E-02 1.0070E-01
1.0510E-01 1.3126E-01 1.3560E-01 1.5001E-01 1.7094E-01 1.7178E-01
1.7548E-01 1.9356E-01 2.5943E-01 3.2456E-01 3.2509E-01 3.3306E-01
3.3503E-01 3.3545E-01
Non-SCF case, kpt 116 ( 0.30469 0.00000 0.00000), residuals and eigenvalues=
7.41E-10 6.29E-10 3.66E-10 7.33E-10 4.64E-10 2.91E-10 8.42E-10 6.27E-10
3.68E-10 5.80E-10 4.04E-10 5.84E-10 8.00E-10 9.33E-10 8.02E-10 9.95E-10
2.65E-10 4.98E-10 4.92E-10 5.83E-10 7.97E-10 4.06E-10 6.46E-10 3.15E-10
2.33E-10 2.36E-10 5.88E-10 3.26E-10 7.55E-10 6.74E-10 6.89E-10 4.49E-10
8.37E-10 5.66E-10 5.56E-08 9.89E-09 2.02E-05 4.03E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4151E-01 -9.3828E-01
-4.8249E-01 -4.6217E-01 -4.5505E-01 -4.4627E-01 -3.5489E-01 -3.3869E-01
-3.2963E-01 -3.2680E-01 -3.1736E-01 -3.1030E-01 -2.5741E-02 1.8103E-02
3.3462E-02 5.3445E-02 6.4700E-02 8.7814E-02 9.7707E-02 1.0083E-01
1.0427E-01 1.2969E-01 1.3512E-01 1.4925E-01 1.7023E-01 1.7032E-01
1.7512E-01 1.9262E-01 2.5643E-01 3.2356E-01 3.2488E-01 3.3282E-01
3.3525E-01 3.3562E-01
Non-SCF case, kpt 117 ( 0.29688 0.00000 0.00000), residuals and eigenvalues=
7.86E-10 4.62E-10 2.96E-10 9.33E-10 8.62E-10 2.21E-10 5.69E-10 6.92E-10
3.26E-10 6.83E-10 8.72E-10 7.75E-10 9.09E-10 8.35E-10 9.72E-10 9.96E-10
2.18E-10 3.54E-10 6.72E-10 3.47E-10 6.14E-10 9.33E-10 4.64E-10 7.42E-10
9.24E-10 6.60E-10 3.65E-10 2.30E-10 4.33E-10 5.20E-10 5.28E-10 7.05E-10
2.97E-10 5.02E-10 2.65E-08 2.03E-08 5.37E-06 2.52E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4167E-01 -9.3834E-01
-4.8329E-01 -4.6156E-01 -4.5537E-01 -4.4628E-01 -3.5428E-01 -3.3807E-01
-3.2968E-01 -3.2629E-01 -3.1642E-01 -3.1034E-01 -2.3785E-02 1.8938E-02
3.5122E-02 5.2650E-02 6.5358E-02 8.7762E-02 9.7574E-02 1.0100E-01
1.0414E-01 1.2845E-01 1.3507E-01 1.4884E-01 1.6911E-01 1.6985E-01
1.7480E-01 1.9168E-01 2.5357E-01 3.2251E-01 3.2471E-01 3.3260E-01
3.3563E-01 3.3678E-01
Non-SCF case, kpt 118 ( 0.28906 0.00000 0.00000), residuals and eigenvalues=
6.66E-10 9.99E-10 8.74E-10 7.36E-10 6.48E-10 1.82E-10 3.64E-10 3.68E-10
8.34E-10 9.42E-10 5.77E-10 8.22E-10 6.32E-10 5.07E-10 2.58E-10 8.91E-10
1.58E-10 2.42E-10 9.61E-10 1.17E-10 5.03E-10 6.35E-10 3.04E-10 8.76E-10
8.26E-10 7.57E-10 2.20E-10 6.85E-10 3.28E-10 7.46E-10 3.90E-10 7.51E-10
4.93E-10 9.52E-10 8.37E-08 2.42E-08 2.22E-06 4.01E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4184E-01 -9.3840E-01
-4.8411E-01 -4.6093E-01 -4.5566E-01 -4.4625E-01 -3.5367E-01 -3.3747E-01
-3.2973E-01 -3.2582E-01 -3.1547E-01 -3.1039E-01 -2.1796E-02 1.9784E-02
3.6885E-02 5.1860E-02 6.6022E-02 8.7682E-02 9.7511E-02 1.0119E-01
1.0406E-01 1.2723E-01 1.3504E-01 1.4845E-01 1.6795E-01 1.6935E-01
1.7450E-01 1.9073E-01 2.5069E-01 3.2139E-01 3.2454E-01 3.3236E-01
3.3587E-01 3.3868E-01
Non-SCF case, kpt 119 ( 0.28125 0.00000 0.00000), residuals and eigenvalues=
5.30E-10 8.43E-10 5.28E-10 6.21E-10 7.68E-10 9.08E-10 7.93E-10 1.69E-10
8.52E-10 5.53E-10 8.38E-10 4.63E-10 2.43E-10 2.26E-10 1.95E-10 5.98E-10
8.84E-10 8.60E-10 9.06E-10 6.11E-10 3.12E-10 9.45E-10 9.39E-10 4.82E-10
6.49E-10 6.12E-10 6.24E-10 5.67E-10 2.15E-10 4.87E-10 2.83E-10 9.66E-10
7.28E-10 8.11E-10 1.75E-07 3.32E-08 1.14E-06 3.02E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4200E-01 -9.3847E-01
-4.8495E-01 -4.6021E-01 -4.5590E-01 -4.4617E-01 -3.5301E-01 -3.3692E-01
-3.2978E-01 -3.2541E-01 -3.1452E-01 -3.1045E-01 -1.9084E-02 2.0659E-02
3.8927E-02 5.1228E-02 6.6994E-02 8.7589E-02 9.7805E-02 1.0230E-01
1.0453E-01 1.2668E-01 1.3508E-01 1.4810E-01 1.6676E-01 1.6886E-01
1.7430E-01 1.8982E-01 2.4848E-01 3.2022E-01 3.2443E-01 3.3209E-01
3.3609E-01 3.3914E-01
Non-SCF case, kpt 120 ( 0.27344 0.00000 0.00000), residuals and eigenvalues=
4.21E-10 7.61E-10 4.15E-10 7.18E-10 4.69E-10 5.45E-10 5.19E-10 1.24E-10
5.40E-10 1.68E-10 5.21E-10 3.31E-10 1.27E-10 1.07E-10 9.51E-10 2.05E-10
4.80E-10 4.39E-10 1.77E-10 2.11E-10 3.53E-10 6.37E-10 7.16E-10 2.48E-10
9.68E-10 4.90E-10 1.96E-10 7.40E-10 8.89E-10 3.03E-10 1.77E-10 4.20E-10
6.42E-10 6.30E-10 1.73E-07 2.98E-08 3.93E-07 4.42E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4217E-01 -9.3853E-01
-4.8579E-01 -4.5956E-01 -4.5609E-01 -4.4608E-01 -3.5237E-01 -3.3639E-01
-3.2984E-01 -3.2506E-01 -3.1357E-01 -3.1054E-01 -1.7030E-02 2.1525E-02
4.0872E-02 5.0470E-02 6.7670E-02 8.7438E-02 9.7920E-02 1.0252E-01
1.0456E-01 1.2551E-01 1.3507E-01 1.4776E-01 1.6555E-01 1.6831E-01
1.7405E-01 1.8885E-01 2.4552E-01 3.1899E-01 3.2426E-01 3.3179E-01
3.3630E-01 3.3961E-01
Non-SCF case, kpt 121 ( 0.26562 0.00000 0.00000), residuals and eigenvalues=
8.18E-10 6.93E-10 8.56E-10 7.94E-10 5.36E-10 4.43E-10 1.88E-10 8.89E-10
8.22E-10 6.16E-10 1.99E-10 1.19E-10 5.09E-10 8.08E-10 4.15E-10 3.72E-10
2.14E-10 8.50E-10 2.07E-10 6.69E-10 9.11E-10 3.39E-10 4.38E-10 6.52E-10
3.50E-10 8.36E-10 3.64E-10 3.34E-10 5.63E-10 5.43E-10 6.32E-10 8.48E-10
4.80E-10 6.38E-10 1.03E-07 6.43E-08 3.91E-07 4.09E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4234E-01 -9.3860E-01
-4.8671E-01 -4.5890E-01 -4.5624E-01 -4.4597E-01 -3.5172E-01 -3.3590E-01
-3.2992E-01 -3.2479E-01 -3.1264E-01 -3.1067E-01 -1.4953E-02 2.2356E-02
4.1808E-02 4.9189E-02 6.8343E-02 8.6863E-02 9.7494E-02 1.0269E-01
1.0415E-01 1.2438E-01 1.3507E-01 1.4732E-01 1.6429E-01 1.6772E-01
1.7381E-01 1.8785E-01 2.4225E-01 3.1766E-01 3.2399E-01 3.3145E-01
3.3649E-01 3.3779E-01
Non-SCF case, kpt 122 ( 0.25781 0.00000 0.00000), residuals and eigenvalues=
7.55E-10 8.51E-10 5.12E-10 5.48E-10 6.63E-10 6.69E-10 1.70E-10 7.85E-10
2.06E-10 3.08E-10 4.60E-10 3.02E-10 1.13E-10 1.36E-10 4.00E-10 9.44E-10
5.14E-10 1.61E-10 2.21E-10 4.92E-10 2.93E-10 4.44E-10 5.09E-10 3.23E-10
6.13E-10 2.86E-10 6.32E-10 7.68E-10 4.84E-10 3.32E-10 5.85E-10 8.04E-10
6.47E-10 3.30E-10 8.36E-09 3.79E-08 8.94E-06 2.91E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4251E-01 -9.3866E-01
-4.8757E-01 -4.5818E-01 -4.5634E-01 -4.4579E-01 -3.5107E-01 -3.3545E-01
-3.3000E-01 -3.2456E-01 -3.1168E-01 -3.1081E-01 -1.2659E-02 2.3273E-02
4.4018E-02 4.8486E-02 7.0789E-02 8.7930E-02 9.7860E-02 1.0314E-01
1.0435E-01 1.2334E-01 1.3535E-01 1.4714E-01 1.6304E-01 1.6714E-01
1.7377E-01 1.8706E-01 2.3937E-01 3.1633E-01 3.2385E-01 3.3109E-01
3.3663E-01 3.3671E-01
Non-SCF case, kpt 123 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
9.14E-10 6.61E-10 8.07E-10 7.32E-10 9.40E-10 3.33E-10 5.74E-10 4.43E-10
7.11E-10 2.68E-10 7.88E-10 6.68E-10 2.82E-10 4.73E-10 5.53E-10 1.65E-10
6.21E-10 1.09E-10 7.25E-10 1.71E-10 3.93E-10 1.50E-10 3.90E-10 1.39E-10
2.58E-10 5.25E-10 9.80E-10 4.58E-10 4.72E-10 4.89E-10 2.91E-10 6.33E-10
9.18E-10 5.74E-10 5.32E-08 1.97E-07 4.01E-07 5.37E-05
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4268E-01 -9.3873E-01
-4.8844E-01 -4.5741E-01 -4.5639E-01 -4.4559E-01 -3.5041E-01 -3.3503E-01
-3.3008E-01 -3.2436E-01 -3.1098E-01 -3.1073E-01 -1.0495E-02 2.4358E-02
4.6262E-02 4.7846E-02 7.1506E-02 8.7635E-02 9.9485E-02 1.0350E-01
1.0453E-01 1.2348E-01 1.3564E-01 1.4690E-01 1.6175E-01 1.6673E-01
1.7360E-01 1.8669E-01 2.3709E-01 3.1494E-01 3.2368E-01 3.3093E-01
3.3689E-01 3.4132E-01
Non-SCF case, kpt 124 ( 0.24219 0.00000 0.00000), residuals and eigenvalues=
4.88E-10 3.88E-10 6.45E-10 4.91E-10 7.29E-10 5.61E-10 5.03E-10 8.13E-10
3.89E-10 7.46E-10 6.29E-10 9.50E-10 1.28E-10 4.02E-10 6.08E-10 5.81E-10
5.76E-10 1.18E-10 4.67E-10 9.86E-10 7.78E-10 3.20E-10 5.03E-10 5.14E-10
8.87E-10 4.77E-10 2.47E-10 2.22E-10 5.15E-10 6.44E-10 5.80E-10 8.60E-10
9.64E-10 3.30E-10 2.90E-08 6.02E-08 9.62E-07 4.66E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4285E-01 -9.3880E-01
-4.8932E-01 -4.5675E-01 -4.5641E-01 -4.4537E-01 -3.4976E-01 -3.3467E-01
-3.3018E-01 -3.2425E-01 -3.1119E-01 -3.0984E-01 -9.6072E-03 2.5093E-02
4.7209E-02 4.7730E-02 7.1330E-02 8.6893E-02 9.9053E-02 1.0356E-01
1.0404E-01 1.2207E-01 1.3495E-01 1.4464E-01 1.6044E-01 1.6531E-01
1.7252E-01 1.8474E-01 2.3359E-01 3.1342E-01 3.2340E-01 3.3044E-01
3.3702E-01 3.3954E-01
Non-SCF case, kpt 125 ( 0.23438 0.00000 0.00000), residuals and eigenvalues=
9.52E-10 4.26E-10 9.86E-10 8.79E-10 8.23E-11 4.05E-10 1.17E-10 1.18E-10
7.75E-10 1.48E-10 5.21E-10 9.64E-11 4.41E-10 8.10E-10 4.02E-10 6.95E-10
2.38E-10 1.80E-10 6.32E-10 7.91E-10 3.99E-10 5.87E-10 3.47E-10 4.53E-10
7.72E-10 8.92E-10 9.73E-10 2.32E-10 2.68E-10 4.08E-10 4.63E-10 4.16E-10
5.35E-10 7.75E-10 2.83E-08 3.57E-08 4.17E-05 1.27E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4303E-01 -9.3887E-01
-4.9024E-01 -4.5640E-01 -4.5606E-01 -4.4510E-01 -3.4910E-01 -3.3433E-01
-3.3028E-01 -3.2422E-01 -3.1145E-01 -3.0893E-01 -7.5176E-03 2.5903E-02
4.5739E-02 4.8935E-02 7.1839E-02 8.6340E-02 9.9281E-02 1.0364E-01
1.0366E-01 1.2111E-01 1.3350E-01 1.4403E-01 1.5892E-01 1.6441E-01
1.7194E-01 1.8360E-01 2.2975E-01 3.1189E-01 3.2314E-01 3.2989E-01
3.3600E-01 3.3716E-01
Non-SCF case, kpt 126 ( 0.22656 0.00000 0.00000), residuals and eigenvalues=
6.36E-10 6.39E-10 5.97E-10 8.14E-10 5.25E-10 7.97E-10 4.69E-10 3.04E-10
3.19E-10 4.90E-10 4.89E-10 9.11E-10 7.89E-10 8.86E-10 4.90E-10 9.03E-10
1.38E-10 4.22E-10 6.93E-10 3.09E-10 6.50E-10 7.80E-10 8.27E-10 7.20E-10
9.71E-10 9.33E-10 7.12E-10 3.92E-10 7.36E-10 3.07E-10 8.33E-10 7.15E-10
1.90E-10 6.34E-10 8.51E-08 4.51E-08 6.45E-05 2.86E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4320E-01 -9.3893E-01
-4.9111E-01 -4.5632E-01 -4.5533E-01 -4.4480E-01 -3.4844E-01 -3.3402E-01
-3.3039E-01 -3.2423E-01 -3.1170E-01 -3.0797E-01 -5.1398E-03 2.6753E-02
4.5226E-02 5.1920E-02 7.2390E-02 8.6146E-02 1.0053E-01 1.0383E-01
1.0434E-01 1.1941E-01 1.3350E-01 1.4322E-01 1.5736E-01 1.6338E-01
1.7179E-01 1.8262E-01 2.2681E-01 3.1046E-01 3.2296E-01 3.2933E-01
3.3595E-01 3.3731E-01
Non-SCF case, kpt 127 ( 0.21875 0.00000 0.00000), residuals and eigenvalues=
5.82E-10 5.51E-10 7.96E-10 8.73E-10 3.39E-10 3.37E-10 5.68E-10 5.92E-10
5.79E-10 2.87E-10 1.74E-10 8.86E-10 8.66E-10 1.78E-10 8.97E-11 1.89E-10
2.04E-10 6.29E-10 4.68E-10 4.42E-10 4.59E-10 7.04E-10 6.96E-10 8.22E-10
3.81E-10 5.23E-10 8.52E-10 1.64E-10 8.78E-10 6.72E-10 9.20E-10 3.93E-10
9.02E-10 7.80E-10 2.87E-07 4.06E-08 3.59E-04 1.79E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4337E-01 -9.3900E-01
-4.9200E-01 -4.5624E-01 -4.5461E-01 -4.4444E-01 -3.4778E-01 -3.3376E-01
-3.3050E-01 -3.2431E-01 -3.1203E-01 -3.0710E-01 -3.0231E-03 2.7846E-02
4.4343E-02 5.4425E-02 7.3031E-02 8.5836E-02 1.0126E-01 1.0461E-01
1.0540E-01 1.1905E-01 1.3238E-01 1.4303E-01 1.5610E-01 1.6266E-01
1.7081E-01 1.8195E-01 2.2361E-01 3.0887E-01 3.2270E-01 3.2870E-01
3.3662E-01 3.3741E-01
Non-SCF case, kpt 128 ( 0.21094 0.00000 0.00000), residuals and eigenvalues=
5.55E-10 6.72E-10 9.76E-10 7.73E-10 8.20E-10 9.97E-10 5.58E-10 7.93E-10
5.68E-10 3.10E-10 3.74E-10 4.35E-10 3.85E-10 4.83E-10 1.63E-10 2.33E-10
3.19E-10 9.52E-10 3.98E-10 6.11E-10 3.91E-10 3.64E-10 4.44E-10 4.06E-10
2.78E-10 2.53E-10 5.05E-10 5.41E-10 2.71E-10 6.03E-10 9.56E-10 6.08E-10
4.02E-10 8.45E-10 5.03E-07 3.51E-08 4.36E-04 1.11E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4354E-01 -9.3907E-01
-4.9285E-01 -4.5608E-01 -4.5392E-01 -4.4407E-01 -3.4712E-01 -3.3353E-01
-3.3062E-01 -3.2443E-01 -3.1235E-01 -3.0624E-01 -9.1945E-04 2.8627E-02
4.3955E-02 5.6862E-02 7.3626E-02 8.5476E-02 1.0232E-01 1.0499E-01
1.0585E-01 1.1840E-01 1.3236E-01 1.4287E-01 1.5475E-01 1.6178E-01
1.7058E-01 1.8102E-01 2.2051E-01 3.0725E-01 3.2248E-01 3.2800E-01
3.3698E-01 3.3756E-01
Non-SCF case, kpt 129 ( 0.20312 0.00000 0.00000), residuals and eigenvalues=
6.38E-10 8.61E-10 3.24E-10 7.42E-10 3.05E-10 7.98E-10 5.53E-10 2.39E-10
5.11E-10 2.27E-10 5.78E-10 5.66E-10 6.45E-10 2.05E-10 3.14E-10 3.63E-10
4.78E-10 1.48E-10 6.80E-10 8.82E-10 6.20E-10 4.54E-10 7.42E-10 5.83E-10
3.56E-10 2.95E-10 5.85E-10 6.59E-10 8.30E-10 9.59E-10 6.01E-10 9.43E-10
6.81E-10 7.56E-10 6.09E-07 4.14E-08 4.12E-04 1.79E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4370E-01 -9.3913E-01
-4.9370E-01 -4.5588E-01 -4.5322E-01 -4.4368E-01 -3.4647E-01 -3.3334E-01
-3.3074E-01 -3.2460E-01 -3.1268E-01 -3.0541E-01 1.1773E-03 2.9382E-02
4.3631E-02 5.9288E-02 7.4209E-02 8.5162E-02 1.0350E-01 1.0540E-01
1.0632E-01 1.1784E-01 1.3234E-01 1.4273E-01 1.5339E-01 1.6085E-01
1.7037E-01 1.8010E-01 2.1741E-01 3.0561E-01 3.2227E-01 3.2723E-01
3.3712E-01 3.3769E-01
Non-SCF case, kpt 130 ( 0.19531 0.00000 0.00000), residuals and eigenvalues=
9.61E-10 8.26E-10 3.69E-10 4.90E-10 3.72E-10 2.45E-10 4.78E-10 3.53E-10
6.69E-10 5.92E-10 8.90E-10 5.61E-10 5.97E-10 6.48E-10 3.68E-10 1.72E-10
8.03E-10 2.85E-10 9.75E-10 2.65E-10 2.82E-10 3.20E-10 9.47E-10 5.72E-10
7.59E-10 4.77E-10 9.22E-10 2.36E-10 7.38E-10 9.71E-10 8.01E-10 7.04E-10
3.35E-10 7.83E-10 7.35E-07 6.87E-08 3.09E-04 1.92E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4386E-01 -9.3919E-01
-4.9453E-01 -4.5563E-01 -4.5243E-01 -4.4322E-01 -3.4582E-01 -3.3318E-01
-3.3086E-01 -3.2481E-01 -3.1304E-01 -3.0459E-01 3.6033E-03 3.1780E-02
4.3816E-02 6.1707E-02 7.4964E-02 8.5576E-02 1.0508E-01 1.0717E-01
1.0787E-01 1.1825E-01 1.3269E-01 1.4305E-01 1.5215E-01 1.6029E-01
1.7038E-01 1.7951E-01 2.1486E-01 3.0404E-01 3.2208E-01 3.2644E-01
3.3665E-01 3.3781E-01
Non-SCF case, kpt 131 ( 0.18750 0.00000 0.00000), residuals and eigenvalues=
7.68E-10 5.31E-10 9.23E-10 8.05E-10 5.34E-10 3.04E-10 8.00E-10 3.56E-10
5.77E-10 6.90E-10 4.05E-10 2.14E-10 9.71E-10 2.44E-10 6.68E-10 2.83E-10
2.42E-10 4.85E-10 8.71E-10 8.11E-10 6.15E-10 4.75E-10 4.59E-10 4.28E-10
5.66E-10 3.09E-10 1.92E-10 5.16E-10 3.28E-10 3.61E-10 9.55E-10 3.00E-10
8.55E-10 8.70E-10 1.59E-05 9.29E-10 2.46E-04 4.71E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4402E-01 -9.3926E-01
-4.9534E-01 -4.5537E-01 -4.5175E-01 -4.4277E-01 -3.4519E-01 -3.3306E-01
-3.3100E-01 -3.2508E-01 -3.1342E-01 -3.0381E-01 5.6751E-03 3.2507E-02
4.3602E-02 6.4010E-02 7.5519E-02 8.5424E-02 1.0650E-01 1.0769E-01
1.0833E-01 1.1786E-01 1.3264E-01 1.4294E-01 1.5079E-01 1.5927E-01
1.7019E-01 1.7863E-01 2.1174E-01 3.0237E-01 3.2188E-01 3.2551E-01
3.3602E-01 3.3800E-01
Non-SCF case, kpt 132 ( 0.17969 0.00000 0.00000), residuals and eigenvalues=
5.32E-10 8.67E-10 5.54E-10 6.82E-10 6.68E-10 4.08E-10 3.16E-10 3.99E-10
3.89E-10 3.93E-10 5.85E-10 1.80E-10 5.85E-10 9.58E-10 2.88E-10 8.59E-10
2.35E-10 4.03E-10 1.65E-10 5.04E-10 8.24E-10 2.85E-10 2.50E-10 8.45E-10
3.25E-10 5.91E-10 8.45E-10 7.70E-10 8.05E-10 2.75E-10 3.95E-10 5.47E-10
9.79E-10 9.47E-10 2.98E-07 5.95E-09 7.64E-06 3.90E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4418E-01 -9.3932E-01
-4.9615E-01 -4.5507E-01 -4.5107E-01 -4.4230E-01 -3.4456E-01 -3.3298E-01
-3.3113E-01 -3.2538E-01 -3.1383E-01 -3.0305E-01 7.7257E-03 3.3199E-02
4.3451E-02 6.6193E-02 7.6061E-02 8.5408E-02 1.0805E-01 1.0822E-01
1.0880E-01 1.1757E-01 1.3258E-01 1.4287E-01 1.4945E-01 1.5821E-01
1.7002E-01 1.7778E-01 2.0863E-01 3.0071E-01 3.2165E-01 3.2449E-01
3.3578E-01 3.3783E-01
Non-SCF case, kpt 133 ( 0.17188 0.00000 0.00000), residuals and eigenvalues=
5.75E-10 7.45E-10 8.82E-10 9.08E-10 3.41E-10 9.81E-10 9.48E-10 3.82E-10
9.91E-10 8.42E-10 4.69E-10 1.49E-10 3.95E-10 7.18E-10 1.32E-10 8.59E-10
9.29E-10 2.67E-10 1.06E-10 3.73E-10 6.75E-10 1.62E-10 5.71E-10 2.24E-10
4.80E-10 3.47E-10 8.73E-10 3.98E-10 5.67E-10 1.85E-10 3.08E-10 4.72E-10
6.52E-10 5.53E-10 2.46E-07 2.74E-09 4.45E-06 3.76E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4434E-01 -9.3938E-01
-4.9693E-01 -4.5475E-01 -4.5040E-01 -4.4181E-01 -3.4394E-01 -3.3293E-01
-3.3127E-01 -3.2572E-01 -3.1425E-01 -3.0232E-01 9.7503E-03 3.3852E-02
4.3363E-02 6.8198E-02 7.6590E-02 8.5579E-02 1.0877E-01 1.0927E-01
1.0972E-01 1.1740E-01 1.3252E-01 1.4282E-01 1.4813E-01 1.5712E-01
1.6986E-01 1.7696E-01 2.0555E-01 2.9905E-01 3.2143E-01 3.2338E-01
3.3580E-01 3.3789E-01
Non-SCF case, kpt 134 ( 0.16406 0.00000 0.00000), residuals and eigenvalues=
6.13E-10 4.88E-10 7.92E-10 9.81E-10 1.87E-10 4.69E-10 7.81E-10 8.68E-10
8.79E-10 7.63E-10 7.09E-10 5.65E-10 7.85E-10 1.21E-10 5.49E-10 9.59E-10
7.99E-10 2.98E-10 7.00E-10 1.74E-10 5.67E-10 1.49E-10 9.64E-10 8.96E-10
5.35E-10 2.02E-10 4.92E-10 2.55E-10 3.55E-10 1.52E-10 7.46E-10 5.50E-10
3.83E-10 7.96E-10 1.28E-07 9.49E-10 2.87E-06 3.74E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4449E-01 -9.3944E-01
-4.9769E-01 -4.5439E-01 -4.4974E-01 -4.4130E-01 -3.4334E-01 -3.3291E-01
-3.3142E-01 -3.2610E-01 -3.1467E-01 -3.0161E-01 1.1768E-02 3.4527E-02
4.3535E-02 6.9976E-02 7.7117E-02 8.6368E-02 1.0940E-01 1.1003E-01
1.1213E-01 1.1751E-01 1.3294E-01 1.4306E-01 1.4688E-01 1.5692E-01
1.7104E-01 1.7623E-01 2.0249E-01 2.9745E-01 3.2122E-01 3.2220E-01
3.3582E-01 3.3794E-01
Non-SCF case, kpt 135 ( 0.15625 0.00000 0.00000), residuals and eigenvalues=
6.44E-10 6.91E-10 5.26E-10 6.13E-10 3.33E-10 9.24E-10 4.62E-10 5.62E-10
5.64E-10 4.60E-10 7.88E-10 4.33E-10 6.28E-10 1.50E-10 2.55E-10 1.54E-10
6.41E-10 2.44E-10 5.79E-10 7.52E-10 6.87E-10 7.00E-10 6.55E-10 7.52E-10
7.01E-10 8.39E-10 2.99E-10 6.37E-10 7.38E-10 7.03E-10 5.81E-10 7.00E-10
2.12E-10 4.27E-10 7.25E-10 1.22E-07 1.83E-06 3.62E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4463E-01 -9.3950E-01
-4.9842E-01 -4.5402E-01 -4.4910E-01 -4.4077E-01 -3.4275E-01 -3.3293E-01
-3.3156E-01 -3.2651E-01 -3.1511E-01 -3.0094E-01 1.3723E-02 3.5089E-02
4.3564E-02 7.1413E-02 7.7620E-02 8.7086E-02 1.0996E-01 1.1050E-01
1.1402E-01 1.1758E-01 1.3288E-01 1.4307E-01 1.4561E-01 1.5579E-01
1.7088E-01 1.7546E-01 1.9944E-01 2.9583E-01 3.2093E-01 3.2100E-01
3.3584E-01 3.3797E-01
Non-SCF case, kpt 136 ( 0.14844 0.00000 0.00000), residuals and eigenvalues=
4.12E-10 6.86E-10 8.34E-10 3.09E-10 3.27E-10 4.38E-10 6.77E-10 7.18E-10
2.47E-10 2.45E-10 5.11E-10 2.04E-10 2.38E-10 1.01E-10 8.39E-10 9.17E-10
3.80E-10 2.38E-10 2.98E-10 3.23E-10 3.28E-10 2.11E-10 7.43E-10 4.03E-10
6.62E-10 7.32E-10 1.56E-10 7.44E-10 3.15E-10 8.03E-10 8.96E-10 4.09E-10
6.09E-10 8.52E-10 1.66E-08 2.07E-07 2.77E-06 5.02E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4478E-01 -9.3956E-01
-4.9913E-01 -4.5363E-01 -4.4847E-01 -4.4023E-01 -3.4218E-01 -3.3298E-01
-3.3171E-01 -3.2694E-01 -3.1556E-01 -3.0029E-01 1.5638E-02 3.5607E-02
4.3646E-02 7.2512E-02 7.8112E-02 8.8133E-02 1.1052E-01 1.1097E-01
1.1600E-01 1.1776E-01 1.3283E-01 1.4311E-01 1.4436E-01 1.5465E-01
1.7073E-01 1.7471E-01 1.9643E-01 2.9423E-01 3.1959E-01 3.2079E-01
3.3586E-01 3.3800E-01
Non-SCF case, kpt 137 ( 0.14062 0.00000 0.00000), residuals and eigenvalues=
9.44E-10 3.17E-10 4.65E-10 9.85E-10 5.83E-10 6.61E-10 4.79E-10 3.73E-10
5.40E-10 7.89E-10 1.91E-10 4.42E-10 4.96E-10 2.50E-10 8.44E-10 4.45E-10
3.63E-10 3.57E-10 3.00E-10 4.23E-10 2.17E-10 6.80E-10 4.24E-10 2.17E-10
2.82E-10 7.07E-10 4.33E-10 2.85E-10 8.51E-10 3.55E-10 4.47E-10 4.13E-10
5.95E-10 5.37E-10 9.52E-10 7.59E-08 1.99E-06 3.97E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4491E-01 -9.3961E-01
-4.9982E-01 -4.5324E-01 -4.4786E-01 -4.3968E-01 -3.4163E-01 -3.3306E-01
-3.3186E-01 -3.2740E-01 -3.1600E-01 -2.9968E-01 1.7507E-02 3.6081E-02
4.3779E-02 7.3273E-02 7.8593E-02 8.9502E-02 1.1106E-01 1.1143E-01
1.1806E-01 1.1806E-01 1.3277E-01 1.4316E-01 1.4319E-01 1.5350E-01
1.7059E-01 1.7400E-01 1.9345E-01 2.9267E-01 3.1820E-01 3.2058E-01
3.3588E-01 3.3800E-01
Non-SCF case, kpt 138 ( 0.13281 0.00000 0.00000), residuals and eigenvalues=
6.82E-10 9.05E-10 9.84E-10 1.67E-10 8.96E-10 7.48E-10 6.81E-10 9.73E-10
4.31E-10 4.72E-10 9.26E-10 4.43E-10 6.49E-10 2.37E-10 1.64E-10 7.06E-10
9.21E-10 2.79E-10 7.76E-11 5.66E-10 8.98E-10 2.41E-10 2.27E-10 7.23E-10
5.09E-10 8.95E-10 9.87E-10 2.88E-10 2.90E-10 3.28E-10 4.88E-10 6.10E-10
5.76E-10 7.51E-10 3.76E-09 9.14E-08 6.91E-07 2.36E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4505E-01 -9.3967E-01
-5.0047E-01 -4.5283E-01 -4.4727E-01 -4.3912E-01 -3.4109E-01 -3.3318E-01
-3.3200E-01 -3.2787E-01 -3.1644E-01 -2.9911E-01 1.9327E-02 3.6512E-02
4.3956E-02 7.3740E-02 7.9062E-02 9.1147E-02 1.1160E-01 1.1188E-01
1.1848E-01 1.2018E-01 1.3271E-01 1.4200E-01 1.4330E-01 1.5236E-01
1.7047E-01 1.7330E-01 1.9049E-01 2.9116E-01 3.1676E-01 3.2037E-01
3.3590E-01 3.3800E-01
Non-SCF case, kpt 139 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
7.16E-10 8.76E-10 7.42E-10 5.32E-10 3.20E-10 2.38E-10 9.96E-10 4.35E-10
3.61E-10 5.04E-10 9.85E-10 7.03E-10 3.74E-10 2.07E-10 5.32E-10 5.12E-10
8.87E-10 3.49E-10 3.89E-10 1.85E-10 6.67E-10 4.40E-10 4.70E-10 9.82E-10
8.25E-10 5.11E-10 7.40E-10 4.77E-10 3.11E-10 1.97E-10 4.20E-10 6.51E-10
7.08E-10 5.62E-10 1.57E-09 7.38E-08 3.83E-06 3.61E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4517E-01 -9.3972E-01
-5.0110E-01 -4.5241E-01 -4.4677E-01 -4.3857E-01 -3.4058E-01 -3.3332E-01
-3.3216E-01 -3.2836E-01 -3.1686E-01 -2.9855E-01 2.0350E-02 3.5127E-02
4.4250E-02 7.3780E-02 7.9680E-02 9.2979E-02 1.1145E-01 1.1157E-01
1.1904E-01 1.2266E-01 1.3249E-01 1.4168E-01 1.4441E-01 1.5143E-01
1.7102E-01 1.7273E-01 1.8749E-01 2.8959E-01 3.1529E-01 3.2015E-01
3.3592E-01 3.3802E-01
Non-SCF case, kpt 140 ( 0.11719 0.00000 0.00000), residuals and eigenvalues=
2.64E-10 7.86E-10 7.27E-10 5.33E-10 9.38E-10 3.16E-10 7.04E-10 4.10E-10
1.56E-10 1.99E-10 3.69E-10 2.80E-10 7.38E-10 1.35E-10 1.72E-10 3.10E-10
2.16E-10 1.96E-10 9.77E-10 5.33E-10 7.74E-10 7.62E-10 5.25E-10 6.98E-10
4.80E-10 4.46E-10 4.94E-10 2.09E-10 4.85E-10 3.78E-10 4.86E-10 2.15E-10
5.11E-10 3.66E-10 1.19E-08 3.37E-08 1.89E-06 6.12E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4529E-01 -9.3977E-01
-5.0166E-01 -4.5199E-01 -4.4619E-01 -4.3800E-01 -3.4008E-01 -3.3349E-01
-3.3229E-01 -3.2885E-01 -3.1727E-01 -2.9803E-01 2.2077E-02 3.5499E-02
4.4511E-02 7.3904E-02 8.0136E-02 9.5044E-02 1.1227E-01 1.1302E-01
1.2001E-01 1.2483E-01 1.3272E-01 1.4081E-01 1.4460E-01 1.5085E-01
1.7095E-01 1.7247E-01 1.8639E-01 2.8830E-01 3.1382E-01 3.1996E-01
3.3593E-01 3.3797E-01
Non-SCF case, kpt 141 ( 0.10938 0.00000 0.00000), residuals and eigenvalues=
5.00E-10 5.69E-10 4.88E-10 5.47E-10 9.32E-10 9.90E-10 3.52E-10 2.13E-10
8.75E-10 4.77E-10 5.25E-10 1.05E-10 5.10E-10 4.13E-10 3.55E-10 4.94E-10
7.12E-10 7.71E-10 9.14E-10 3.91E-10 4.34E-10 8.40E-10 2.37E-10 7.06E-10
2.29E-10 4.15E-10 3.73E-10 2.82E-10 5.33E-10 3.75E-10 3.27E-10 8.89E-10
8.58E-10 9.91E-10 2.57E-09 1.73E-07 2.25E-06 5.42E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4540E-01 -9.3982E-01
-5.0222E-01 -4.5158E-01 -4.4567E-01 -4.3745E-01 -3.3961E-01 -3.3369E-01
-3.3243E-01 -3.2934E-01 -3.1767E-01 -2.9755E-01 2.3701E-02 3.5799E-02
4.4794E-02 7.3821E-02 8.0580E-02 9.7152E-02 1.1264E-01 1.1345E-01
1.2072E-01 1.2695E-01 1.3267E-01 1.3980E-01 1.4483E-01 1.4982E-01
1.7086E-01 1.7183E-01 1.8351E-01 2.8694E-01 3.1234E-01 3.1975E-01
3.3592E-01 3.3796E-01
Non-SCF case, kpt 142 ( 0.10156 0.00000 0.00000), residuals and eigenvalues=
9.81E-10 6.27E-10 9.77E-10 8.27E-10 2.97E-10 3.93E-10 9.42E-10 4.49E-10
2.96E-10 8.00E-10 1.23E-10 1.55E-10 4.46E-10 1.64E-10 2.10E-10 9.50E-10
2.95E-10 3.19E-10 4.88E-10 8.55E-10 5.45E-10 9.09E-10 4.14E-10 5.29E-10
3.40E-10 4.53E-10 7.70E-10 5.29E-10 4.60E-10 8.59E-10 7.01E-10 4.62E-10
6.11E-10 7.68E-10 1.59E-08 3.88E-07 2.26E-06 6.98E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4551E-01 -9.3986E-01
-5.0275E-01 -4.5118E-01 -4.4517E-01 -4.3691E-01 -3.3917E-01 -3.3391E-01
-3.3257E-01 -3.2983E-01 -3.1804E-01 -2.9710E-01 2.5256E-02 3.6065E-02
4.5099E-02 7.3654E-02 8.1012E-02 9.9308E-02 1.1299E-01 1.1383E-01
1.2152E-01 1.2900E-01 1.3262E-01 1.3887E-01 1.4510E-01 1.4889E-01
1.7077E-01 1.7121E-01 1.8068E-01 2.8566E-01 3.1090E-01 3.1955E-01
3.3591E-01 3.3793E-01
Non-SCF case, kpt 143 ( 0.09375 0.00000 0.00000), residuals and eigenvalues=
6.39E-10 4.10E-10 5.30E-10 2.55E-10 5.92E-10 9.04E-10 3.31E-10 7.52E-10
7.61E-10 7.81E-10 2.43E-10 4.16E-10 8.36E-10 3.27E-10 1.64E-10 2.37E-10
5.40E-10 5.37E-10 9.66E-10 3.78E-10 4.39E-10 1.55E-10 5.95E-10 3.42E-10
4.40E-10 6.36E-10 2.22E-10 7.14E-10 7.08E-10 2.96E-10 8.37E-10 6.55E-10
5.08E-10 5.11E-10 4.10E-09 1.40E-07 2.35E-06 2.08E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4561E-01 -9.3990E-01
-5.0324E-01 -4.5078E-01 -4.4470E-01 -4.3639E-01 -3.3876E-01 -3.3414E-01
-3.3270E-01 -3.3031E-01 -3.1839E-01 -2.9669E-01 2.6736E-02 3.6300E-02
4.5419E-02 7.3431E-02 8.1431E-02 1.0148E-01 1.1332E-01 1.1416E-01
1.2239E-01 1.3089E-01 1.3258E-01 1.3801E-01 1.4541E-01 1.4811E-01
1.7061E-01 1.7069E-01 1.7789E-01 2.8444E-01 3.0949E-01 3.1935E-01
3.3587E-01 3.3790E-01
Non-SCF case, kpt 144 ( 0.08594 0.00000 0.00000), residuals and eigenvalues=
5.78E-10 6.58E-10 7.83E-10 8.81E-10 4.10E-10 1.09E-10 4.25E-10 5.40E-10
7.39E-10 7.58E-10 6.76E-10 8.96E-10 8.02E-10 3.00E-10 4.31E-10 5.14E-10
8.48E-10 1.74E-10 9.64E-10 6.66E-10 8.46E-10 6.84E-10 3.28E-10 6.03E-10
8.25E-10 4.41E-10 2.89E-10 6.05E-10 4.98E-10 6.90E-10 3.29E-10 7.47E-10
8.27E-10 8.93E-10 7.79E-09 3.58E-07 5.53E-06 1.68E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4571E-01 -9.3994E-01
-5.0373E-01 -4.5040E-01 -4.4427E-01 -4.3591E-01 -3.3838E-01 -3.3439E-01
-3.3284E-01 -3.3077E-01 -3.1871E-01 -2.9631E-01 2.8084E-02 3.5025E-02
4.5111E-02 7.2896E-02 8.1799E-02 1.0324E-01 1.1237E-01 1.1398E-01
1.2109E-01 1.3216E-01 1.3230E-01 1.3643E-01 1.4569E-01 1.4711E-01
1.6979E-01 1.7060E-01 1.7453E-01 2.8328E-01 3.0812E-01 3.1915E-01
3.3575E-01 3.3784E-01
Non-SCF case, kpt 145 ( 0.07812 0.00000 0.00000), residuals and eigenvalues=
7.33E-10 8.09E-10 5.59E-10 8.84E-10 6.94E-10 3.21E-10 7.04E-10 8.38E-10
9.83E-10 5.85E-10 6.58E-10 1.79E-10 9.90E-10 1.70E-10 5.86E-10 7.20E-10
1.56E-10 3.59E-10 2.46E-10 9.21E-10 7.56E-10 3.84E-10 9.81E-10 9.10E-10
9.18E-10 5.46E-10 5.93E-10 4.83E-10 1.77E-10 6.37E-10 6.15E-10 2.17E-10
9.84E-10 6.09E-10 6.60E-09 7.89E-07 1.12E-05 1.63E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4579E-01 -9.3998E-01
-5.0415E-01 -4.5005E-01 -4.4383E-01 -4.3542E-01 -3.3801E-01 -3.3464E-01
-3.3296E-01 -3.3121E-01 -3.1901E-01 -2.9596E-01 2.9470E-02 3.5164E-02
4.4509E-02 7.2688E-02 8.2191E-02 1.0449E-01 1.1341E-01 1.1466E-01
1.2204E-01 1.3242E-01 1.3271E-01 1.3581E-01 1.4592E-01 1.4747E-01
1.6974E-01 1.7039E-01 1.7276E-01 2.8224E-01 3.0685E-01 3.1896E-01
3.3565E-01 3.3779E-01
Non-SCF case, kpt 146 ( 0.07031 0.00000 0.00000), residuals and eigenvalues=
3.25E-10 7.19E-10 9.37E-10 7.96E-10 2.42E-10 3.65E-10 9.36E-10 7.30E-10
8.15E-10 3.15E-10 7.81E-10 2.30E-10 6.30E-10 6.13E-10 8.27E-10 2.52E-10
2.63E-10 7.28E-10 7.89E-10 2.79E-10 1.42E-10 8.89E-10 7.44E-10 9.99E-10
1.13E-10 2.09E-10 5.60E-10 9.17E-10 8.56E-10 5.74E-10 3.66E-10 3.32E-10
3.40E-10 4.77E-10 7.35E-10 1.74E-06 1.98E-05 4.51E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4587E-01 -9.4001E-01
-5.0452E-01 -4.4966E-01 -4.4330E-01 -4.3496E-01 -3.3768E-01 -3.3487E-01
-3.3305E-01 -3.3161E-01 -3.1924E-01 -2.9563E-01 3.1954E-02 3.7434E-02
4.5082E-02 7.2534E-02 8.4110E-02 1.0687E-01 1.1490E-01 1.1520E-01
1.2314E-01 1.3332E-01 1.3477E-01 1.3550E-01 1.4839E-01 1.4847E-01
1.6951E-01 1.7038E-01 1.7158E-01 2.8140E-01 3.0566E-01 3.1880E-01
3.3565E-01 3.3779E-01
Non-SCF case, kpt 147 ( 0.06250 0.00000 0.00000), residuals and eigenvalues=
6.68E-10 7.71E-10 9.97E-10 5.61E-10 4.73E-10 9.76E-10 6.03E-10 3.52E-10
7.70E-10 9.33E-10 5.22E-10 3.42E-10 5.82E-10 9.55E-10 1.70E-10 3.84E-10
5.30E-10 7.72E-10 2.12E-10 2.68E-10 5.80E-10 7.14E-10 5.32E-10 7.13E-10
5.11E-10 3.08E-10 3.16E-10 2.78E-10 5.66E-10 9.78E-10 2.67E-10 8.91E-10
9.14E-10 3.27E-10 5.59E-09 1.04E-07 6.83E-05 2.07E-05
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4594E-01 -9.4004E-01
-5.0487E-01 -4.4935E-01 -4.4297E-01 -4.3454E-01 -3.3739E-01 -3.3511E-01
-3.3316E-01 -3.3199E-01 -3.1948E-01 -2.9535E-01 3.3082E-02 3.7557E-02
4.5388E-02 7.2225E-02 8.4453E-02 1.0887E-01 1.1506E-01 1.1533E-01
1.2408E-01 1.3328E-01 1.3476E-01 1.3494E-01 1.4903E-01 1.4928E-01
1.6783E-01 1.6896E-01 1.7153E-01 2.8052E-01 3.0457E-01 3.1858E-01
3.3553E-01 3.3811E-01
Non-SCF case, kpt 148 ( 0.05469 0.00000 0.00000), residuals and eigenvalues=
8.36E-10 4.86E-10 8.45E-10 9.59E-10 2.21E-10 5.53E-10 8.91E-10 9.92E-10
9.22E-10 6.01E-10 3.15E-10 2.59E-10 5.59E-10 1.46E-10 2.59E-10 2.47E-10
2.09E-10 2.95E-10 9.20E-10 6.78E-10 3.85E-10 8.40E-10 4.36E-10 8.80E-10
7.02E-10 2.12E-10 8.21E-10 2.91E-10 6.29E-10 4.60E-10 1.68E-10 9.04E-10
9.25E-10 9.74E-10 3.93E-10 5.04E-08 5.69E-05 1.34E-05
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4600E-01 -9.4006E-01
-5.0517E-01 -4.4907E-01 -4.4278E-01 -4.3417E-01 -3.3713E-01 -3.3535E-01
-3.3326E-01 -3.3235E-01 -3.1969E-01 -2.9510E-01 3.3233E-02 3.6451E-02
4.5657E-02 7.1884E-02 8.4728E-02 1.1073E-01 1.1514E-01 1.1540E-01
1.2484E-01 1.3317E-01 1.3367E-01 1.3435E-01 1.4822E-01 1.4992E-01
1.6537E-01 1.6840E-01 1.7142E-01 2.7969E-01 3.0355E-01 3.1837E-01
3.3444E-01 3.3779E-01
Non-SCF case, kpt 149 ( 0.04688 0.00000 0.00000), residuals and eigenvalues=
8.20E-10 9.30E-10 7.19E-10 7.29E-10 2.23E-10 3.98E-10 7.46E-10 9.40E-10
7.35E-10 2.41E-10 1.46E-10 7.23E-10 1.02E-10 2.61E-10 7.68E-10 7.15E-10
1.62E-10 5.30E-10 6.08E-10 5.96E-10 2.66E-10 4.95E-10 9.29E-10 9.29E-10
1.38E-10 5.66E-10 6.84E-10 1.70E-10 8.02E-10 3.33E-10 9.03E-10 5.37E-10
7.63E-10 7.06E-10 8.40E-10 3.94E-08 2.75E-05 9.88E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4606E-01 -9.4008E-01
-5.0543E-01 -4.4880E-01 -4.4251E-01 -4.3383E-01 -3.3690E-01 -3.3557E-01
-3.3334E-01 -3.3266E-01 -3.1986E-01 -2.9488E-01 3.4120E-02 3.8062E-02
4.5928E-02 7.1613E-02 8.5132E-02 1.1360E-01 1.1537E-01 1.1546E-01
1.2572E-01 1.3345E-01 1.3349E-01 1.3397E-01 1.4899E-01 1.5211E-01
1.6302E-01 1.6800E-01 1.7152E-01 2.7903E-01 3.0268E-01 3.1819E-01
3.3326E-01 3.3768E-01
Non-SCF case, kpt 150 ( 0.03906 0.00000 0.00000), residuals and eigenvalues=
9.97E-10 7.59E-10 6.09E-10 7.55E-10 8.38E-10 2.00E-10 4.47E-10 7.11E-10
2.71E-10 9.97E-10 9.49E-10 7.18E-10 2.69E-10 2.18E-10 1.70E-10 4.94E-10
5.20E-10 8.30E-10 3.41E-10 4.42E-10 9.55E-10 3.39E-10 5.88E-10 5.70E-10
3.59E-10 4.79E-10 7.13E-10 1.39E-10 6.08E-10 9.84E-10 6.95E-10 5.05E-10
5.89E-10 8.61E-10 3.13E-09 6.14E-08 1.41E-05 1.46E-05
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4611E-01 -9.4010E-01
-5.0567E-01 -4.4860E-01 -4.4231E-01 -4.3354E-01 -3.3671E-01 -3.3577E-01
-3.3343E-01 -3.3294E-01 -3.2001E-01 -2.9471E-01 3.4870E-02 3.6512E-02
4.6147E-02 7.1329E-02 8.5331E-02 1.1439E-01 1.1533E-01 1.1548E-01
1.2447E-01 1.3238E-01 1.3331E-01 1.3365E-01 1.4965E-01 1.5157E-01
1.6072E-01 1.6742E-01 1.7139E-01 2.7844E-01 3.0192E-01 3.1798E-01
3.3207E-01 3.3755E-01
Non-SCF case, kpt 151 ( 0.03125 0.00000 0.00000), residuals and eigenvalues=
7.35E-10 6.18E-10 7.27E-10 3.95E-10 4.41E-10 1.85E-10 4.99E-10 4.26E-10
6.33E-10 5.68E-10 5.94E-10 1.70E-10 2.86E-10 4.56E-10 1.46E-10 3.29E-10
3.18E-10 2.43E-10 2.03E-10 8.74E-10 5.61E-10 3.78E-10 2.55E-10 2.24E-10
5.50E-10 9.09E-10 4.16E-10 4.96E-10 4.30E-10 7.11E-10 5.40E-10 2.12E-10
4.19E-10 5.22E-10 9.71E-10 1.28E-08 7.67E-06 4.30E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4615E-01 -9.4012E-01
-5.0585E-01 -4.4841E-01 -4.4213E-01 -4.3330E-01 -3.3655E-01 -3.3594E-01
-3.3348E-01 -3.3317E-01 -3.2013E-01 -2.9456E-01 3.5505E-02 3.6532E-02
4.6347E-02 7.1122E-02 8.5540E-02 1.1541E-01 1.1548E-01 1.1601E-01
1.2510E-01 1.3155E-01 1.3331E-01 1.3341E-01 1.5061E-01 1.5259E-01
1.5863E-01 1.6704E-01 1.7136E-01 2.7796E-01 3.0130E-01 3.1779E-01
3.3109E-01 3.3747E-01
Non-SCF case, kpt 152 ( 0.02344 0.00000 0.00000), residuals and eigenvalues=
5.98E-10 4.27E-10 5.51E-10 5.81E-10 8.70E-10 2.39E-10 7.98E-10 1.37E-10
6.34E-10 3.31E-10 3.01E-10 9.65E-10 4.60E-10 5.37E-10 1.59E-10 8.73E-10
1.97E-10 2.96E-10 2.95E-10 5.23E-10 4.64E-10 9.07E-10 7.27E-10 7.04E-10
5.90E-10 6.93E-10 5.44E-10 2.15E-10 4.87E-10 5.07E-10 4.31E-10 4.90E-10
2.68E-10 6.89E-10 7.10E-10 2.11E-08 3.45E-06 4.33E-06
-3.8859E+00 -2.3402E+00 -2.3401E+00 -2.3266E+00 -9.4618E-01 -9.4013E-01
-5.0601E-01 -4.4827E-01 -4.4200E-01 -4.3311E-01 -3.3642E-01 -3.3608E-01
-3.3353E-01 -3.3335E-01 -3.2022E-01 -2.9445E-01 3.5938E-02 3.6512E-02
4.6508E-02 7.0928E-02 8.5707E-02 1.1547E-01 1.1548E-01 1.1729E-01
1.2483E-01 1.2901E-01 1.3322E-01 1.3333E-01 1.5157E-01 1.5345E-01
1.5666E-01 1.6668E-01 1.7134E-01 2.7758E-01 3.0081E-01 3.1762E-01
3.3030E-01 3.3742E-01
Non-SCF case, kpt 153 ( 0.01562 0.00000 0.00000), residuals and eigenvalues=
9.50E-10 8.42E-10 4.44E-10 7.81E-10 2.92E-10 1.21E-10 3.60E-10 1.64E-10
2.87E-10 1.55E-10 9.98E-10 5.23E-10 5.09E-10 9.20E-10 6.89E-10 3.25E-10
9.21E-10 5.39E-10 8.32E-10 2.10E-10 8.12E-10 5.21E-10 4.19E-10 2.31E-10
3.83E-10 8.07E-10 1.80E-10 4.09E-10 6.94E-10 9.59E-10 8.33E-10 2.01E-10
4.34E-10 8.48E-10 1.66E-09 4.30E-08 2.19E-06 1.92E-05
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4620E-01 -9.4014E-01
-5.0612E-01 -4.4816E-01 -4.4190E-01 -4.3297E-01 -3.3633E-01 -3.3618E-01
-3.3356E-01 -3.3348E-01 -3.2029E-01 -2.9437E-01 3.6297E-02 3.6515E-02
4.6628E-02 7.0822E-02 8.5831E-02 1.1547E-01 1.1552E-01 1.1866E-01
1.2520E-01 1.2804E-01 1.3310E-01 1.3336E-01 1.5254E-01 1.5410E-01
1.5509E-01 1.6647E-01 1.7132E-01 2.7730E-01 3.0046E-01 3.1748E-01
3.2972E-01 3.3740E-01
Non-SCF case, kpt 154 ( 0.00781 0.00000 0.00000), residuals and eigenvalues=
6.72E-10 2.92E-10 4.68E-10 6.55E-10 4.40E-10 1.42E-10 3.04E-10 7.28E-10
5.32E-10 5.10E-10 2.02E-10 2.12E-10 4.93E-10 8.02E-10 3.41E-10 6.85E-10
4.29E-10 3.68E-10 6.05E-10 9.90E-11 1.78E-10 4.82E-10 6.68E-10 8.78E-10
6.04E-10 6.64E-10 7.27E-10 5.59E-10 3.68E-10 2.18E-10 9.41E-10 2.53E-10
9.50E-10 5.94E-10 6.16E-10 8.95E-09 2.03E-06 1.70E-05
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4621E-01 -9.4015E-01
-5.0618E-01 -4.4809E-01 -4.4183E-01 -4.3288E-01 -3.3628E-01 -3.3624E-01
-3.3358E-01 -3.3356E-01 -3.2033E-01 -2.9432E-01 3.6508E-02 3.6510E-02
4.6705E-02 7.0770E-02 8.5907E-02 1.1547E-01 1.1556E-01 1.1977E-01
1.2540E-01 1.2719E-01 1.3303E-01 1.3341E-01 1.5239E-01 1.5449E-01
1.5494E-01 1.6639E-01 1.7131E-01 2.7713E-01 3.0025E-01 3.1740E-01
3.2935E-01 3.3739E-01
Non-SCF case, kpt 155 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
5.08E-10 8.11E-10 8.05E-10 9.61E-10 4.90E-10 8.47E-10 2.74E-10 1.95E-10
7.62E-10 5.66E-10 3.57E-10 7.84E-10 1.98E-10 3.99E-10 4.27E-10 7.32E-10
6.85E-10 2.87E-10 5.15E-10 1.17E-10 3.96E-10 3.19E-10 8.93E-10 2.20E-10
1.93E-10 7.91E-10 5.31E-10 6.78E-10 3.01E-10 6.55E-10 7.13E-10 8.51E-10
9.39E-10 5.44E-10 3.57E-07 1.52E-06 2.17E-05 1.01E-04
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4621E-01 -9.4015E-01
-5.0624E-01 -4.4808E-01 -4.4185E-01 -4.3286E-01 -3.3628E-01 -3.3628E-01
-3.3359E-01 -3.3359E-01 -3.2033E-01 -2.9429E-01 3.6449E-02 3.6449E-02
4.6549E-02 7.1353E-02 8.5938E-02 1.1469E-01 1.1469E-01 1.2013E-01
1.2511E-01 1.2511E-01 1.3391E-01 1.3391E-01 1.5165E-01 1.5279E-01
1.5279E-01 1.6613E-01 1.7598E-01 2.7711E-01 3.0018E-01 3.1734E-01
3.2947E-01 3.3754E-01
Non-SCF case, kpt 156 ( -0.01923 0.01923 0.01923), residuals and eigenvalues=
8.71E-10 3.27E-10 6.40E-10 7.49E-10 5.39E-10 5.72E-10 3.99E-10 5.48E-10
3.40E-10 4.07E-10 6.53E-10 9.17E-10 2.95E-10 3.24E-10 2.15E-10 9.67E-10
3.06E-10 3.74E-10 2.37E-10 6.30E-10 2.62E-10 7.95E-10 7.43E-10 6.85E-10
4.25E-10 5.42E-10 4.81E-10 4.18E-10 2.84E-10 4.30E-10 1.27E-10 8.26E-10
6.81E-10 4.25E-10 7.19E-10 3.55E-09 2.02E-06 1.10E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4621E-01 -9.4016E-01
-5.0621E-01 -4.4814E-01 -4.4186E-01 -4.3283E-01 -3.3632E-01 -3.3632E-01
-3.3355E-01 -3.3355E-01 -3.2034E-01 -2.9434E-01 3.6434E-02 3.6434E-02
4.7073E-02 7.0800E-02 8.5943E-02 1.1478E-01 1.1478E-01 1.2040E-01
1.2626E-01 1.2626E-01 1.3332E-01 1.3332E-01 1.5128E-01 1.5128E-01
1.5156E-01 1.6575E-01 1.7128E-01 2.7685E-01 3.0040E-01 3.1732E-01
3.2925E-01 3.3739E-01
Non-SCF case, kpt 157 ( -0.03846 0.03846 0.03846), residuals and eigenvalues=
9.11E-10 3.93E-10 8.74E-10 5.67E-10 1.58E-10 7.23E-10 6.90E-10 9.55E-10
3.29E-10 4.97E-10 2.00E-10 3.18E-10 2.67E-10 4.13E-10 1.77E-10 2.14E-10
8.24E-10 9.12E-10 8.69E-10 4.91E-10 5.49E-10 3.63E-10 3.73E-10 2.35E-10
8.31E-10 2.26E-10 2.23E-10 9.88E-10 2.36E-10 8.72E-10 9.59E-10 7.26E-10
3.86E-10 7.77E-10 9.77E-10 7.26E-09 4.49E-06 1.11E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4620E-01 -9.4018E-01
-5.0619E-01 -4.4824E-01 -4.4186E-01 -4.3272E-01 -3.3642E-01 -3.3642E-01
-3.3345E-01 -3.3345E-01 -3.2031E-01 -2.9444E-01 3.6411E-02 3.6411E-02
4.7239E-02 7.0966E-02 8.5969E-02 1.1470E-01 1.1470E-01 1.2039E-01
1.2630E-01 1.2630E-01 1.3329E-01 1.3329E-01 1.5132E-01 1.5132E-01
1.5156E-01 1.6455E-01 1.7207E-01 2.7624E-01 3.0104E-01 3.1730E-01
3.2925E-01 3.3740E-01
Non-SCF case, kpt 158 ( -0.05769 0.05769 0.05769), residuals and eigenvalues=
3.78E-10 8.11E-10 9.12E-10 9.48E-10 4.93E-10 6.83E-10 6.57E-10 2.32E-10
1.08E-10 9.65E-11 3.90E-10 5.04E-10 4.05E-10 6.08E-10 6.18E-10 6.96E-10
7.33E-10 8.78E-10 3.17E-10 5.33E-10 7.02E-11 7.78E-10 8.12E-10 7.32E-10
5.96E-10 6.77E-10 5.83E-10 7.46E-10 4.37E-10 8.65E-10 1.61E-10 3.30E-10
5.93E-10 2.30E-10 3.37E-10 9.34E-09 4.11E-06 1.25E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4617E-01 -9.4020E-01
-5.0616E-01 -4.4840E-01 -4.4186E-01 -4.3255E-01 -3.3658E-01 -3.3658E-01
-3.3329E-01 -3.3329E-01 -3.2026E-01 -2.9461E-01 3.6378E-02 3.6378E-02
4.7514E-02 7.1246E-02 8.6012E-02 1.1452E-01 1.1452E-01 1.2039E-01
1.2623E-01 1.2623E-01 1.3348E-01 1.3348E-01 1.5139E-01 1.5139E-01
1.5156E-01 1.6296E-01 1.7306E-01 2.7530E-01 3.0202E-01 3.1727E-01
3.2923E-01 3.3739E-01
Non-SCF case, kpt 159 ( -0.07692 0.07692 0.07692), residuals and eigenvalues=
6.85E-10 2.73E-10 9.08E-10 3.43E-10 2.15E-10 3.32E-10 4.30E-10 6.66E-10
7.20E-10 8.86E-10 2.78E-10 2.27E-10 5.84E-10 8.79E-10 5.74E-10 2.47E-10
9.26E-10 8.08E-10 7.16E-10 4.81E-10 7.96E-10 2.56E-10 2.57E-10 3.53E-10
2.42E-10 3.14E-10 4.26E-10 4.39E-10 8.96E-11 2.44E-10 4.43E-10 4.92E-10
7.54E-10 5.39E-10 9.39E-10 9.30E-09 2.46E-07 9.42E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4613E-01 -9.4023E-01
-5.0608E-01 -4.4859E-01 -4.4181E-01 -4.3230E-01 -3.3674E-01 -3.3674E-01
-3.3309E-01 -3.3309E-01 -3.2018E-01 -2.9483E-01 3.6491E-02 3.6491E-02
4.7908E-02 7.1780E-02 8.6074E-02 1.1461E-01 1.1461E-01 1.2060E-01
1.2642E-01 1.2642E-01 1.3433E-01 1.3433E-01 1.5248E-01 1.5511E-01
1.5511E-01 1.6119E-01 1.7432E-01 2.7411E-01 3.0327E-01 3.1726E-01
3.2919E-01 3.3732E-01
Non-SCF case, kpt 160 ( -0.09615 0.09615 0.09615), residuals and eigenvalues=
4.12E-10 5.63E-10 6.64E-10 3.58E-10 7.70E-10 1.88E-10 7.34E-10 3.78E-10
2.64E-10 5.16E-10 6.63E-10 6.51E-10 1.80E-10 2.81E-10 8.76E-11 7.52E-10
1.42E-10 4.16E-10 8.87E-10 7.46E-10 5.60E-10 8.45E-10 8.60E-10 9.39E-11
4.06E-10 4.91E-10 2.41E-10 2.54E-10 8.44E-10 6.27E-10 7.77E-10 9.11E-10
9.81E-10 4.43E-10 4.81E-10 7.68E-09 2.13E-07 4.04E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4609E-01 -9.4028E-01
-5.0602E-01 -4.4885E-01 -4.4181E-01 -4.3201E-01 -3.3696E-01 -3.3696E-01
-3.3286E-01 -3.3286E-01 -3.2009E-01 -2.9513E-01 3.6444E-02 3.6444E-02
4.8395E-02 7.2283E-02 8.6151E-02 1.1421E-01 1.1421E-01 1.2060E-01
1.2613E-01 1.2613E-01 1.3500E-01 1.3500E-01 1.5248E-01 1.5519E-01
1.5519E-01 1.5925E-01 1.7530E-01 2.7273E-01 3.0472E-01 3.1717E-01
3.2914E-01 3.3735E-01
Non-SCF case, kpt 161 ( -0.11538 0.11538 0.11538), residuals and eigenvalues=
3.22E-10 2.66E-10 4.40E-10 9.49E-10 2.77E-10 3.40E-10 3.28E-10 7.36E-10
4.46E-10 8.19E-10 6.81E-10 6.99E-10 3.32E-10 4.77E-10 4.24E-10 2.07E-10
1.40E-10 9.42E-10 1.24E-10 4.88E-10 9.91E-10 4.09E-10 4.17E-10 3.28E-10
5.72E-10 7.40E-10 6.80E-10 7.72E-10 8.25E-10 2.79E-10 3.21E-10 4.52E-10
4.44E-10 6.12E-10 8.76E-10 5.60E-10 4.74E-09 3.32E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4603E-01 -9.4034E-01
-5.0594E-01 -4.4915E-01 -4.4181E-01 -4.3168E-01 -3.3719E-01 -3.3719E-01
-3.3262E-01 -3.3262E-01 -3.1998E-01 -2.9549E-01 3.6389E-02 3.6389E-02
4.8984E-02 7.2890E-02 8.6243E-02 1.1377E-01 1.1377E-01 1.2059E-01
1.2580E-01 1.2580E-01 1.3579E-01 1.3579E-01 1.5249E-01 1.5527E-01
1.5527E-01 1.5720E-01 1.7622E-01 2.7124E-01 3.0630E-01 3.1704E-01
3.2907E-01 3.3733E-01
Non-SCF case, kpt 162 ( -0.13462 0.13462 0.13462), residuals and eigenvalues=
3.31E-10 3.32E-10 5.21E-10 3.43E-10 5.37E-10 1.66E-10 9.14E-10 3.62E-10
6.85E-10 8.45E-10 6.80E-10 7.24E-10 3.03E-10 6.18E-10 9.83E-10 4.86E-10
1.27E-10 1.20E-10 1.70E-10 4.44E-10 5.36E-10 3.93E-10 4.07E-10 3.69E-10
4.56E-10 5.74E-10 3.79E-10 9.59E-10 1.80E-10 3.85E-10 3.19E-10 3.48E-10
3.92E-10 6.71E-10 5.32E-10 1.04E-09 6.16E-08 7.97E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4597E-01 -9.4041E-01
-5.0589E-01 -4.4949E-01 -4.4181E-01 -4.3132E-01 -3.3742E-01 -3.3742E-01
-3.3237E-01 -3.3237E-01 -3.1984E-01 -2.9591E-01 3.6327E-02 3.6327E-02
4.9017E-02 7.3507E-02 8.6349E-02 1.1330E-01 1.1330E-01 1.2059E-01
1.2545E-01 1.2545E-01 1.3665E-01 1.3665E-01 1.5249E-01 1.5469E-01
1.5535E-01 1.5535E-01 1.7684E-01 2.6967E-01 3.0796E-01 3.1682E-01
3.2897E-01 3.3742E-01
Non-SCF case, kpt 163 ( -0.15385 0.15385 0.15385), residuals and eigenvalues=
4.83E-10 6.19E-10 8.25E-10 7.61E-10 4.91E-10 2.30E-10 9.23E-10 3.76E-10
3.93E-10 7.35E-10 5.92E-10 6.22E-10 1.40E-10 4.61E-10 1.32E-10 4.72E-10
1.72E-10 8.67E-10 9.63E-11 6.17E-10 6.13E-10 7.57E-10 8.09E-10 8.78E-11
6.77E-10 6.85E-10 5.77E-10 6.14E-10 7.46E-10 8.61E-10 7.80E-10 7.82E-10
7.24E-10 4.13E-10 7.96E-10 9.21E-09 2.65E-07 9.21E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4590E-01 -9.4049E-01
-5.0579E-01 -4.4985E-01 -4.4181E-01 -4.3093E-01 -3.3766E-01 -3.3766E-01
-3.3212E-01 -3.3212E-01 -3.1968E-01 -2.9638E-01 3.6257E-02 3.6257E-02
4.9801E-02 7.4301E-02 8.6469E-02 1.1280E-01 1.1280E-01 1.2060E-01
1.2509E-01 1.2509E-01 1.3757E-01 1.3757E-01 1.5248E-01 1.5249E-01
1.5544E-01 1.5544E-01 1.7757E-01 2.6808E-01 3.0967E-01 3.1654E-01
3.2889E-01 3.3745E-01
Non-SCF case, kpt 164 ( -0.17308 0.17308 0.17308), residuals and eigenvalues=
9.14E-10 3.28E-10 9.11E-10 5.16E-10 1.50E-10 4.62E-10 2.35E-10 3.32E-10
2.51E-10 1.56E-10 2.22E-10 9.25E-10 3.43E-10 2.96E-10 2.73E-10 2.03E-10
4.63E-10 5.81E-10 3.31E-10 3.73E-10 7.78E-11 2.61E-10 2.87E-10 2.54E-10
3.56E-10 4.11E-10 3.09E-10 3.89E-10 4.06E-10 1.10E-10 5.10E-10 6.18E-10
3.49E-10 3.38E-10 8.99E-10 1.50E-08 7.31E-07 9.60E-06
-3.8859E+00 -2.3401E+00 -2.3401E+00 -2.3266E+00 -9.4581E-01 -9.4058E-01
-5.0569E-01 -4.5022E-01 -4.4181E-01 -4.3052E-01 -3.3790E-01 -3.3790E-01
-3.3186E-01 -3.3186E-01 -3.1950E-01 -2.9691E-01 3.6183E-02 3.6183E-02
5.0674E-02 7.5180E-02 8.6602E-02 1.1229E-01 1.1229E-01 1.2060E-01
1.2474E-01 1.2474E-01 1.3851E-01 1.3851E-01 1.5022E-01 1.5250E-01
1.5553E-01 1.5553E-01 1.7824E-01 2.6648E-01 3.1139E-01 3.1618E-01
3.2881E-01 3.3750E-01
Non-SCF case, kpt 165 ( -0.19231 0.19231 0.19231), residuals and eigenvalues=
8.48E-10 5.49E-10 4.53E-10 9.72E-10 9.09E-10 3.72E-10 3.02E-10 8.91E-10
2.42E-10 5.28E-10 1.84E-10 1.75E-10 8.50E-10 6.68E-10 1.55E-10 3.14E-10
3.31E-10 4.39E-10 2.06E-10 3.78E-10 9.43E-10 2.54E-10 9.29E-10 5.82E-10
2.56E-10 8.58E-10 5.79E-10 9.34E-10 8.65E-10 1.24E-10 2.95E-10 6.35E-10
3.74E-10 8.28E-10 6.60E-09 1.72E-08 1.19E-06 1.21E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4572E-01 -9.4068E-01
-5.0557E-01 -4.5058E-01 -4.4187E-01 -4.3009E-01 -3.3815E-01 -3.3815E-01
-3.3162E-01 -3.3162E-01 -3.1922E-01 -2.9751E-01 3.5141E-02 3.5141E-02
5.1517E-02 7.5985E-02 8.4883E-02 1.1152E-01 1.1152E-01 1.2026E-01
1.2317E-01 1.2317E-01 1.3959E-01 1.3959E-01 1.4913E-01 1.5249E-01
1.5560E-01 1.5560E-01 1.8014E-01 2.6478E-01 3.1303E-01 3.1568E-01
3.2873E-01 3.3767E-01
Non-SCF case, kpt 166 ( -0.21154 0.21154 0.21154), residuals and eigenvalues=
2.21E-10 4.45E-10 8.52E-10 2.77E-10 4.05E-10 3.86E-10 3.88E-10 9.72E-10
6.08E-10 5.11E-10 1.15E-10 1.75E-10 2.25E-10 2.80E-10 3.28E-10 5.74E-10
4.14E-10 3.73E-10 5.98E-10 4.61E-10 6.80E-10 3.91E-10 3.89E-10 3.63E-10
5.32E-10 8.51E-10 2.16E-10 2.97E-10 8.90E-10 1.90E-10 3.33E-10 6.32E-10
6.48E-10 9.30E-10 3.19E-09 6.00E-09 3.15E-07 1.57E-05
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4563E-01 -9.4079E-01
-5.0544E-01 -4.5099E-01 -4.4184E-01 -4.2963E-01 -3.3838E-01 -3.3838E-01
-3.3138E-01 -3.3138E-01 -3.1896E-01 -2.9816E-01 3.4323E-02 3.4323E-02
5.2427E-02 7.7399E-02 8.5730E-02 1.1058E-01 1.1058E-01 1.2013E-01
1.2284E-01 1.2284E-01 1.3997E-01 1.3997E-01 1.4635E-01 1.5200E-01
1.5466E-01 1.5466E-01 1.8252E-01 2.6330E-01 3.1486E-01 3.1541E-01
3.2871E-01 3.3772E-01
Non-SCF case, kpt 167 ( -0.23077 0.23077 0.23077), residuals and eigenvalues=
3.99E-10 6.55E-10 8.26E-10 3.64E-10 6.82E-10 9.22E-10 5.88E-10 5.34E-10
2.13E-10 1.96E-10 8.83E-11 6.56E-10 4.84E-10 4.02E-10 3.14E-10 1.70E-10
5.51E-10 8.14E-10 9.73E-10 9.94E-10 3.32E-10 4.83E-10 4.92E-10 9.01E-11
5.17E-10 7.72E-10 3.61E-10 4.80E-10 8.48E-10 8.61E-10 3.18E-10 6.29E-10
6.75E-10 8.23E-10 3.21E-09 1.03E-08 2.28E-07 5.36E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4552E-01 -9.4090E-01
-5.0532E-01 -4.5137E-01 -4.4184E-01 -4.2922E-01 -3.3860E-01 -3.3860E-01
-3.3114E-01 -3.3114E-01 -3.1867E-01 -2.9883E-01 3.4205E-02 3.4205E-02
5.3535E-02 7.8462E-02 8.5831E-02 1.1011E-01 1.1011E-01 1.2013E-01
1.2248E-01 1.2248E-01 1.4092E-01 1.4092E-01 1.4401E-01 1.5200E-01
1.5472E-01 1.5472E-01 1.8280E-01 2.6180E-01 3.1472E-01 3.1650E-01
3.2864E-01 3.3776E-01
Non-SCF case, kpt 168 ( -0.25000 0.25000 0.25000), residuals and eigenvalues=
6.95E-13 2.12E-12 2.11E-12 1.83E-12 6.12E-14 5.45E-14 1.15E-12 6.87E-12
1.04E-12 7.81E-12 3.97E-13 3.92E-13 5.47E-13 5.46E-13 2.41E-12 4.39E-12
3.57E-12 3.98E-12 7.52E-12 1.70E-11 1.16E-11 1.33E-11 1.33E-11 8.30E-12
1.79E-11 1.75E-11 1.60E-11 1.22E-11 1.23E-11 6.09E-12 1.92E-11 1.96E-11
8.44E-12 2.91E-12 3.71E-12 2.80E-12 1.12E-11 7.57E-06
-3.8859E+00 -2.3402E+00 -2.3402E+00 -2.3266E+00 -9.4540E-01 -9.4102E-01
-5.0521E-01 -4.5173E-01 -4.4184E-01 -4.2882E-01 -3.3881E-01 -3.3881E-01
-3.3091E-01 -3.3091E-01 -3.1835E-01 -2.9955E-01 3.4087E-02 3.4087E-02
5.4703E-02 7.9570E-02 8.5939E-02 1.0966E-01 1.0966E-01 1.2013E-01
1.2214E-01 1.2214E-01 1.4166E-01 1.4185E-01 1.4185E-01 1.5200E-01
1.5477E-01 1.5477E-01 1.8301E-01 2.6037E-01 3.1395E-01 3.1808E-01
3.2859E-01 3.3787E-01
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.6077606, 3.6077606, -12.4780469, ]
- [ -3.6077606, 3.6077606, 12.4780469, ]
- [ 3.6077606, -3.6077606, 12.4780469, ]
lattice_lengths: [ 13.48086, 13.48086, 13.48086, ]
lattice_angles: [ 44.478, 148.954, 148.954, ] # degrees, (23, 13, 12)
lattice_volume: 6.4965387E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.997E-10, diffor: 0.000E+00, }
etotal : -3.26775839E+02
entropy : 0.00000000E+00
fermie : 3.01096621E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 3.6122E-01, 3.6122E-01, La]
- [ 1.0000E+00, 6.3878E-01, 6.3878E-01, La]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, O]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, O]
- [ 0.0000E+00, 1.8569E-01, 1.8569E-01, O]
- [ 1.0000E+00, 8.1431E-01, 8.1431E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.51647 7.89527903
2 2.51647 7.89527903
3 2.02226 17.46958179
4 1.41465 4.53919280
5 1.41465 4.53919280
6 1.41465 4.46670345
7 1.41465 4.46670345
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 11.046111100815878
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (eV):
Atom # 1
11.32128 -2.42583 0.00000 0.00790 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 0.00092 0.00000 ...
-2.42583 0.22236 0.00000 -0.00110 0.00000 0.00000 0.00064 0.00000 0.00000 0.00000 -0.00053 0.00000 ...
0.00000 0.00000 -5.48257 0.00000 0.00000 0.97367 0.00000 0.00000 0.00000 0.00159 0.00000 0.00000 ...
0.00790 -0.00110 0.00000 -5.47701 0.00000 0.00000 0.95779 0.00000 0.00000 0.00000 0.00470 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -5.48257 0.00000 0.00000 0.97367 0.00000 0.00000 0.00000 0.00159 ...
0.00000 0.00000 0.97367 0.00000 0.00000 8.13676 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 ...
-0.00139 0.00064 0.00000 0.95779 0.00000 0.00000 8.13405 0.00000 0.00000 0.00000 0.00096 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.97367 0.00000 0.00000 8.13676 0.00000 0.00000 0.00000 -0.00072 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.59416 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00159 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 -1.59462 0.00000 0.00000 ...
0.00092 -0.00053 0.00000 0.00470 0.00000 0.00000 0.00096 0.00000 0.00000 0.00000 -1.59402 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00159 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 -1.59462 ...
... only 12 components have been written...
Atom # 7
16.53324 -48.63085 0.00000 0.00320 0.00000 0.00000 -0.02147 0.00000
-48.63085 144.88369 0.00000 -0.00813 0.00000 0.00000 0.05532 0.00000
0.00000 0.00000 -8.57819 0.00000 0.00000 25.83719 0.00000 0.00000
0.00320 -0.00813 0.00000 -8.58126 0.00000 0.00000 25.85026 0.00000
0.00000 0.00000 0.00000 0.00000 -8.57819 0.00000 0.00000 25.83719
0.00000 0.00000 25.83719 0.00000 0.00000 -7.60321 0.00000 0.00000
-0.02147 0.05532 0.00000 25.85026 0.00000 0.00000 -7.65490 0.00000
0.00000 0.00000 0.00000 0.00000 25.83719 0.00000 0.00000 -7.60321
Augmentation waves occupancies Rhoij:
Atom # 1
2.02528 -0.06726 0.00000 -0.00336 0.00000 0.00000 0.00266 0.00000 0.00000 0.00000 -0.03237 0.00000 ...
-0.06726 0.14768 0.00000 0.01014 0.00000 0.00000 -0.00489 0.00000 0.00000 0.00000 0.04006 0.00000 ...
0.00000 0.00000 2.02761 0.00000 0.00000 -0.00949 0.00000 0.00000 0.00000 -0.01486 0.00000 0.00000 ...
-0.00336 0.01014 0.00000 2.05566 0.00000 0.00000 -0.02739 0.00000 0.00000 0.00000 0.06400 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.02761 0.00000 0.00000 -0.00949 0.00000 0.00000 0.00000 -0.01486 ...
0.00000 0.00000 -0.00949 0.00000 0.00000 0.01307 0.00000 0.00000 0.00000 0.00446 0.00000 0.00000 ...
0.00266 -0.00489 0.00000 -0.02739 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 -0.02282 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00949 0.00000 0.00000 0.01307 0.00000 0.00000 0.00000 0.00446 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10950 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01486 0.00000 0.00000 0.00446 0.00000 0.00000 0.00000 0.12038 0.00000 0.00000 ...
-0.03237 0.04006 0.00000 0.06400 0.00000 0.00000 -0.02282 0.00000 0.00000 0.00000 0.18471 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01486 0.00000 0.00000 0.00446 0.00000 0.00000 0.00000 0.12038 ...
... only 12 components have been written...
Atom # 7
1.99615 0.01939 0.00000 -0.01996 0.00000 0.00000 -0.00205 0.00000
0.01939 0.00072 0.00000 -0.00219 0.00000 0.00000 -0.00017 0.00000
0.00000 0.00000 2.06305 0.00000 0.00000 0.09374 0.00000 0.00000
-0.01996 -0.00219 0.00000 2.12393 0.00000 0.00000 0.09667 0.00000
0.00000 0.00000 0.00000 0.00000 2.06305 0.00000 0.00000 0.09374
0.00000 0.00000 0.09374 0.00000 0.00000 0.00430 0.00000 0.00000
-0.00205 -0.00017 0.00000 0.09667 0.00000 0.00000 0.00453 0.00000
0.00000 0.00000 0.00000 0.00000 0.09374 0.00000 0.00000 0.00430
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.439E-11; max= 99.967E-11
reduced coordinates (array xred) for 7 atoms
0.000000000000 0.361215589245 0.361215589245
1.000000000000 0.638784410755 0.638784410755
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.185687379826 0.185687379826
1.000000000000 0.814312620174 0.814312620174
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 4.77028389397762
2 1.90914468802682 1.90914468802683 1.83281413944578
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 1.90914468802683 0.00000000000000
5 1.90914468802683 0.00000000000000 0.00000000000000
6 0.00000000000000 -0.00000000000000 2.45222394512096
7 1.90914468802683 1.90914468802682 4.15087408830244
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file tw90_6_MPI4o_DS4_EIG
Eigenvalues ( eV ) for nkpt= 168 k points:
kpt# 1, nband= 38, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-105.74041 -63.67900 -63.67900 -63.30909 -25.74773 -25.58289 -13.77540 -12.19280
-12.02328 -11.77872 -9.15075 -9.15075 -9.07753 -9.07753 -8.71670 -8.00796
0.99184 0.99184 1.26667 1.94162 2.33849 3.12074 3.12074 3.26882
3.40445 3.40445 3.64389 3.64389 4.12672 4.15751 4.15751 4.52051
4.78870 7.54055 8.16834 8.63518 8.96539 9.18499
kpt# 2, nband= 38, wtk= 1.00000, kpt= 0.0056 0.0056 -0.0056 (reduced coord)
-105.74042 -63.67902 -63.67850 -63.30961 -25.74773 -25.58276 -13.77382 -12.19368
-12.02352 -11.77952 -9.15057 -9.15025 -9.07742 -9.07654 -8.71667 -8.00886
0.99227 0.99320 1.27951 1.92656 2.33768 3.12422 3.14368 3.25520
3.44301 3.45751 3.63132 3.63284 4.11628 4.13912 4.20135 4.52588
4.66011 7.54098 8.17028 8.63623 8.96262 9.18062
kpt# 3, nband= 38, wtk= 1.00000, kpt= 0.0111 0.0111 -0.0111 (reduced coord)
-105.74039 -63.67852 -63.67846 -63.30963 -25.74736 -25.58252 -13.77172 -12.19504
-12.02454 -11.78157 -9.15055 -9.14935 -9.07702 -9.07408 -8.71549 -8.01018
0.98676 0.99651 1.27747 1.92970 2.33568 3.14209 3.14689 3.22244
3.43446 3.49499 3.63180 3.63396 4.12266 4.21345 4.23480 4.53134
4.66172 7.54556 8.17609 8.63918 8.97269 9.18102
kpt# 4, nband= 38, wtk= 1.00000, kpt= 0.0167 0.0167 -0.0167 (reduced coord)
-105.74040 -63.67854 -63.67848 -63.30965 -25.74677 -25.58228 -13.76891 -12.19819
-12.02713 -11.78544 -9.15113 -9.14842 -9.07660 -9.07003 -8.71369 -8.01242
0.97554 0.99777 1.27406 1.93236 2.33243 3.13817 3.14985 3.18440
3.41977 3.52430 3.63371 3.63424 4.08386 4.21331 4.27412 4.53820
4.66225 7.55301 8.18571 8.64289 8.98882 9.18150
kpt# 5, nband= 38, wtk= 1.00000, kpt= 0.0222 0.0222 -0.0222 (reduced coord)
-105.74038 -63.67848 -63.67827 -63.30967 -25.74589 -25.58194 -13.76448 -12.20271
-12.03011 -11.79080 -9.15196 -9.14713 -9.07600 -9.06425 -8.71118 -8.01531
0.96262 0.99972 1.26938 1.93751 2.32808 3.13276 3.14351 3.15394
3.46665 3.55898 3.63480 3.63720 4.04327 4.21311 4.31426 4.55192
4.66297 7.56337 8.19923 8.64763 9.01134 9.18233
kpt# 6, nband= 38, wtk= 1.00000, kpt= 0.0278 0.0278 -0.0278 (reduced coord)
-105.74038 -63.67849 -63.67829 -63.30967 -25.74484 -25.58150 -13.75942 -12.20899
-12.03394 -11.79763 -9.15304 -9.14548 -9.07525 -9.05719 -8.70795 -8.01930
0.94292 1.00184 1.26343 1.94263 2.32278 3.10091 3.12591 3.15890
3.44153 3.58716 3.63563 3.64236 4.00158 4.21308 4.35110 4.57034
4.66388 7.57658 8.21620 8.65306 9.03968 9.18335
kpt# 7, nband= 38, wtk= 1.00000, kpt= 0.0333 0.0333 -0.0333 (reduced coord)
-105.74036 -63.67849 -63.67800 -63.30967 -25.74353 -25.58097 -13.75324 -12.21713
-12.03630 -11.80583 -9.15430 -9.14347 -9.07435 -9.04845 -8.70402 -8.02409
0.94781 1.00439 1.25645 1.94926 2.31728 3.05717 3.11763 3.16558
3.41962 3.61325 3.63675 3.65166 3.98967 4.21367 4.38286 4.59759
4.66614 7.59328 8.23718 8.65894 9.07449 9.18457
kpt# 8, nband= 38, wtk= 1.00000, kpt= 0.0389 0.0389 -0.0389 (reduced coord)
-105.74033 -63.67826 -63.67801 -63.30967 -25.74198 -25.58039 -13.74602 -12.22763
-12.04150 -11.81539 -9.15578 -9.14105 -9.07303 -9.03895 -8.69943 -8.02959
0.91477 1.03134 1.24839 1.95500 2.30936 3.02423 3.10927 3.17017
3.38882 3.63672 3.64022 3.65884 3.94772 4.23496 4.41019 4.63263
4.66750 7.61193 8.26101 8.66471 9.18970 9.19272
kpt# 9, nband= 38, wtk= 1.00000, kpt= 0.0444 0.0444 -0.0444 (reduced coord)
-105.74033 -63.67826 -63.67805 -63.30966 -25.74026 -25.57969 -13.73763 -12.24037
-12.04496 -11.82637 -9.15764 -9.13835 -9.07183 -9.02809 -8.69413 -8.03588
0.88360 1.03470 1.23869 1.96119 2.30209 2.97828 3.09830 3.17577
3.35793 3.64186 3.65681 3.66935 3.90218 4.23794 4.42922 4.66908
4.67469 7.63329 8.28794 8.67076 9.19053 9.19584
kpt# 10, nband= 38, wtk= 1.00000, kpt= 0.0500 0.0500 -0.0500 (reduced coord)
-105.74046 -63.67914 -63.67856 -63.30991 -25.73854 -25.57901 -13.72899 -12.25583
-12.04902 -11.83938 -9.16010 -9.13538 -9.07094 -9.01657 -8.68874 -8.04359
0.81357 1.01488 1.22367 1.96413 2.28315 2.90536 3.08322 3.13533
3.28798 3.63796 3.65244 3.67242 3.80029 4.22638 4.42811 4.64254
4.67184 7.65427 8.31712 8.67555 9.19021 9.19806
kpt# 11, nband= 38, wtk= 1.00000, kpt= 0.0556 0.0556 -0.0556 (reduced coord)
-105.74042 -63.67899 -63.67829 -63.30990 -25.73634 -25.57816 -13.71847 -12.27300
-12.05081 -11.85278 -9.16240 -9.13192 -9.06941 -9.00371 -8.68211 -8.05123
0.79497 1.03616 1.21181 1.97019 2.27684 2.87061 3.07146 3.14132
3.26719 3.64337 3.66830 3.68479 3.75903 4.26404 4.45336 4.64530
4.71965 7.68075 8.34937 8.68163 9.19146 9.20168
kpt# 12, nband= 38, wtk= 1.00000, kpt= 0.0611 0.0611 -0.0611 (reduced coord)
-105.74048 -63.67927 -63.67859 -63.30993 -25.73403 -25.57733 -13.70713 -12.29351
-12.05218 -11.86739 -9.16513 -9.12828 -9.06786 -8.99052 -8.67495 -8.05946
0.73322 1.02071 1.19832 1.97352 2.26559 2.80132 3.05482 3.14114
3.23943 3.63866 3.68147 3.68416 3.69910 4.25750 4.45698 4.64375
4.77007 7.70882 8.38345 8.68671 9.19241 9.20343
kpt# 13, nband= 38, wtk= 1.00000, kpt= 0.0667 0.0667 -0.0667 (reduced coord)
-105.74046 -63.67890 -63.67861 -63.31010 -25.73148 -25.57634 -13.69385 -12.31512
-12.05299 -11.88301 -9.16884 -9.12439 -9.06626 -8.97618 -8.66726 -8.06808
0.70818 1.01872 1.20788 1.97987 2.21210 2.76943 3.03426 3.15965
3.24706 3.64017 3.65963 3.67693 3.69982 4.26987 4.46179 4.64217
4.83603 7.73743 8.42005 8.69267 9.19430 9.20498
kpt# 14, nband= 38, wtk= 1.00000, kpt= 0.0722 0.0722 -0.0722 (reduced coord)
-105.74048 -63.67902 -63.67866 -63.31011 -25.72880 -25.57532 -13.68022 -12.33908
-12.05285 -11.89964 -9.17221 -9.12014 -9.06449 -8.96193 -8.65878 -8.07714
0.66313 1.02307 1.19292 1.98210 2.20288 2.72207 3.01762 3.16057
3.22384 3.60791 3.64271 3.67411 3.71875 4.28515 4.46925 4.64495
4.89033 7.77026 8.45772 8.69844 9.19574 9.20861
kpt# 15, nband= 38, wtk= 1.00000, kpt= 0.0778 0.0778 -0.0778 (reduced coord)
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0.98662 0.98662 1.35516 2.02183 2.35295 3.06946 3.06946 3.28158
3.40394 3.40394 3.74339 3.74339 4.14923 4.14951 4.22980 4.22980
4.83205 7.29478 8.42644 8.61356 8.94962 9.18247
kpt# 164, nband= 38, wtk= 1.00000, kpt= -0.1731 0.1731 0.1731 (reduced coord)
-105.74038 -63.67846 -63.67846 -63.30968 -25.73690 -25.59441 -13.76060 -12.25099
-12.02228 -11.71518 -9.19469 -9.19469 -9.03043 -9.03043 -8.69395 -8.07945
0.98459 0.98459 1.37891 2.04576 2.35655 3.05562 3.05562 3.28165
3.39441 3.39441 3.76911 3.76911 4.08762 4.14965 4.23220 4.23220
4.85009 7.25125 8.47324 8.60366 8.94744 9.18387
kpt# 165, nband= 38, wtk= 1.00000, kpt= -0.1923 0.1923 0.1923 (reduced coord)
-105.74043 -63.67873 -63.67873 -63.30972 -25.73438 -25.59732 -13.75720 -12.26102
-12.02380 -11.70347 -9.20149 -9.20149 -9.02381 -9.02381 -8.68643 -8.09579
0.95624 0.95624 1.40186 2.06766 2.30978 3.03469 3.03469 3.27236
3.35172 3.35172 3.79842 3.79842 4.05803 4.14947 4.23422 4.23422
4.90177 7.20491 8.51791 8.59006 8.94507 9.18857
kpt# 166, nband= 38, wtk= 1.00000, kpt= -0.2115 0.2115 0.2115 (reduced coord)
-105.74046 -63.67903 -63.67903 -63.30956 -25.73179 -25.60008 -13.75367 -12.27205
-12.02308 -11.69081 -9.20779 -9.20779 -9.01721 -9.01721 -8.67929 -8.11326
0.93398 0.93398 1.42662 2.10613 2.33282 3.00910 3.00910 3.26896
3.34258 3.34258 3.80888 3.80888 3.98250 4.13607 4.20864 4.20864
4.96674 7.16472 8.56784 8.58284 8.94457 9.18972
kpt# 167, nband= 38, wtk= 1.00000, kpt= -0.2308 0.2308 0.2308 (reduced coord)
-105.74047 -63.67904 -63.67904 -63.30960 -25.72885 -25.60316 -13.75054 -12.28232
-12.02310 -11.67965 -9.21372 -9.21372 -9.01079 -9.01079 -8.67155 -8.13170
0.93077 0.93077 1.45676 2.13505 2.33559 2.99632 2.99632 3.26887
3.33288 3.33288 3.83455 3.83455 3.91878 4.13602 4.21022 4.21022
4.97423 7.12404 8.56404 8.61235 8.94275 9.19086
kpt# 168, nband= 38, wtk= 1.00000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-105.74047 -63.67904 -63.67904 -63.30963 -25.72571 -25.60644 -13.74734 -12.29233
-12.02311 -11.66875 -9.21937 -9.21937 -9.00464 -9.00464 -8.66287 -8.15120
0.92754 0.92754 1.48855 2.16522 2.33853 2.98399 2.98399 3.26882
3.32372 3.32372 3.85478 3.85987 3.85987 4.13600 4.21159 4.21159
4.98005 7.08505 8.54290 8.65534 8.94127 9.19398
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.38905500E+02 6.35460000E+01 1.59994000E+01
diemac1 1.20000000E+01
diemac2 1.00000000E+06
diemac3 1.00000000E+06
diemac4 1.00000000E+06
ecut 1.00000000E+01 Hartree
enunit1 0
enunit2 0
enunit3 0
enunit4 1
etotal1 -3.2677583939E+02
fcart1 3.3376915153E-18 8.5271467143E-19 8.3820795985E-03
-4.5767797125E-18 -3.4656059909E-18 -8.3820795985E-03
2.4781763943E-19 5.2257826389E-19 -0.0000000000E+00
2.4781763943E-19 5.2257826389E-19 -0.0000000000E+00
2.4781763942E-19 5.2257826389E-19 -1.2643980437E-31
7.3575129625E-19 1.1196995935E-18 -4.2769752645E-03
-2.4011601740E-19 -7.4543065712E-20 4.2769752645E-03
- fftalg 512
getden1 0
getden2 1
getden3 2
getden4 -2
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 -2
iscf1 17
iscf2 -2
iscf3 -2
iscf4 -2
istwfk2 2 0 0 0 3 0 0 0 0 0
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0 0 0 0 0 0 0 0 9
istwfk3 1 0 0 0 1 0 0 0 0 0
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istwfk4 2 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 2 0 0 0 0 0
0 0 0 0 0 0 0 0
ixc -1012
jdtset 1 2 3 4
kpt1 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
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8.33333333E-02 2.50000000E-01 8.33333333E-02
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8.33333333E-02 4.16666667E-01 8.33333333E-02
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4.16666667E-01 -4.16666667E-01 8.33333333E-02
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8.33333333E-02 -8.33333333E-02 8.33333333E-02
2.50000000E-01 -8.33333333E-02 8.33333333E-02
4.16666667E-01 -8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
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4.16666667E-01 -4.16666667E-01 4.16666667E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
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3.75000000E-01 0.00000000E+00 0.00000000E+00
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kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptopt2 1
kptopt3 3
kptopt4 -4
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kptrlatt2 8 0 0 0 8 0 0 0 8
kptrlatt3 8 0 0 0 8 0 0 0 8
kptrlen1 4.32931273E+01
kptrlen2 5.77241697E+01
kptrlen3 5.77241697E+01
kptrlen4 3.00000000E+01
P mkmem1 7
P mkmem2 15
P mkmem3 128
P mkmem4 42
natom 7
nband1 38
nband2 38
nband3 38
nband4 38
nbdbuf 4
ndtset 4
ndivsm1 0
ndivsm2 0
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ngfft 40 40 40
ngfftdg 54 54 54
nkpt1 28
nkpt2 59
nkpt3 512
nkpt4 168
nstep1 100
nstep2 100
nstep3 0
nstep4 30
nsym 16
ntypat 3
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pawecutdg 1.80000000E+01 Hartree
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prtvol2 1
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prtwant1 0
prtwant2 0
prtwant3 2
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rprim 3.6077606084E+00 3.6077606084E+00 -1.2478046912E+01
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spgroup 139
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typat 1 1 2 3 3 3 3
useylm 1
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0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
w90iniprj1 1
w90iniprj2 1
w90iniprj3 2
w90iniprj4 1
xangst -2.3602959038E-17 2.3602959038E-17 4.7702838940E+00
1.9091446880E+00 1.9091446880E+00 1.8328141394E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9091446880E+00 0.0000000000E+00
1.9091446880E+00 0.0000000000E+00 0.0000000000E+00
2.5394965475E-17 -2.5394965475E-17 2.4522239451E+00
1.9091446880E+00 1.9091446880E+00 4.1508740883E+00
xcart -4.4603128507E-17 4.4603128507E-17 9.0145301357E+00
3.6077606084E+00 3.6077606084E+00 3.4635167760E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6077606084E+00 0.0000000000E+00
3.6077606084E+00 0.0000000000E+00 0.0000000000E+00
4.7989529902E-17 -4.7989529902E-17 4.6340316728E+00
3.6077606084E+00 3.6077606084E+00 7.8440152390E+00
xred 0.0000000000E+00 3.6121558925E-01 3.6121558925E-01
1.0000000000E+00 6.3878441075E-01 6.3878441075E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 1.8568737983E-01 1.8568737983E-01
1.0000000000E+00 8.1431262017E-01 8.1431262017E-01
znucl 57.00000 29.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Plane-wave based electronic structure calculations for correlated materials.
- using dynamical mean-field theory and projected local orbitals,
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
- Phys. Rev. B 77, 205112 (2008).
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [4] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [5] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 243.5 wall= 262.7
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 983.4 wall= 1048.8
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