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abinit/tests/tutoparal/Refs/tucalc_crpa_1_MPI24.abo

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.Version 9.11.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Tue 18 Jul 2023.
- ( at 23h43 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/TestBot_MPI24/tutoparal_tucalc_crpa_1_MPI24/tucalc_crpa_1.abi
- output file -> tucalc_crpa_1_MPI24.abo
- root for input files -> tucalc_crpa_1_MPI24i
- root for output files -> tucalc_crpa_1_MPI24o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/V.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/Sr.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/O.xml
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 2
mpw = 762 nfft = 13824 nkpt = 32
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 13.824 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 11.164 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 4
mpw = 780 nfft = 13824 nkpt = 87
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 14.267 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 31.066 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
ecut 1.20000000E+01 Hartree
- fftalg 312
getden1 -1
getden2 1
iatsph2 1 2 3 4 5
iscf1 17
iscf2 -2
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc -1012
jdtset 1 2
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.36111111E-01 2.36111111E-01 2.36111111E-01
2.22222222E-01 2.22222222E-01 2.22222222E-01
2.08333333E-01 2.08333333E-01 2.08333333E-01
1.94444444E-01 1.94444444E-01 1.94444444E-01
1.80555556E-01 1.80555556E-01 1.80555556E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
1.52777778E-01 1.52777778E-01 1.52777778E-01
1.38888889E-01 1.38888889E-01 1.38888889E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
1.11111111E-01 1.11111111E-01 1.11111111E-01
9.72222222E-02 9.72222222E-02 9.72222222E-02
8.33333333E-02 8.33333333E-02 8.33333333E-02
6.94444444E-02 6.94444444E-02 6.94444444E-02
5.55555556E-02 5.55555556E-02 5.55555556E-02
4.16666667E-02 4.16666667E-02 4.16666667E-02
2.77777778E-02 2.77777778E-02 2.77777778E-02
1.38888889E-02 1.38888889E-02 1.38888889E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-02 0.00000000E+00 0.00000000E+00
5.00000000E-02 0.00000000E+00 0.00000000E+00
7.50000000E-02 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
1.75000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
2.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
2.75000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
3.25000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
4.25000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
4.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-02 0.00000000E+00
5.00000000E-01 5.00000000E-02 0.00000000E+00
5.00000000E-01 7.50000000E-02 0.00000000E+00
5.00000000E-01 1.00000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.50000000E-01 0.00000000E+00
5.00000000E-01 1.75000000E-01 0.00000000E+00
5.00000000E-01 2.00000000E-01 0.00000000E+00
5.00000000E-01 2.25000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.75000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 -4
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen1 2.90420000E+01
kptrlen2 3.00000000E+01
kssform1 1
kssform2 3
P mkmem1 2
P mkmem2 4
natom 5
natsph2 5
nband1 30
nband2 30
nbandkss1 0
nbandkss2 2
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 24 24 24
ngfftdg 30 30 30
nkpt1 32
nkpt2 87
nline 3
nnsclo 3
nstep 40
nsym 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
pawecutdg 2.00000000E+01 Hartree
pawfatbnd1 0
pawfatbnd2 1
pawprtvol 3
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
tolwfr 1.00000000E-15
tsmear 3.80017850E-03 Hartree
typat 1 2 3 3 3
useylm 1
wtk1 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
znucl 23.00000 38.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 32, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 762, }
cutoff_energies: {ecut: 12.0, pawecutdg: 20.0, }
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.80017850E-03, }
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)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
Unit cell volume ucvol= 3.8273624E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.11977
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05246
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/V.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/V.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/V.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 910 , AA= 0.60796E-03 BB= 0.13983E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.02290427
mmax= 910
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 744 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 /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/Sr.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20669967
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.22443E-03 BB= 0.85283E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.81361893
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 1337 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 /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/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
2.42644211E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 756.500 756.488
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 40, nline: 3, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -152.11582256306 -1.521E+02 7.159E-02 1.857E+01
ETOT 2 -152.31485996925 -1.990E-01 8.393E-03 1.326E+02
ETOT 3 -151.96970506559 3.452E-01 2.648E-03 4.107E+00
ETOT 4 -151.93933816130 3.037E-02 1.660E-03 1.140E+00
ETOT 5 -151.92929541682 1.004E-02 1.812E-04 1.225E-01
ETOT 6 -151.92856232170 7.331E-04 3.223E-05 3.008E-03
ETOT 7 -151.92853813152 2.419E-05 1.625E-05 1.263E-03
ETOT 8 -151.92852625691 1.187E-05 9.680E-06 1.548E-04
ETOT 9 -151.92852568602 5.709E-07 1.507E-05 7.742E-05
ETOT 10 -151.92852511749 5.685E-07 8.061E-06 5.033E-06
ETOT 11 -151.92852507862 3.886E-08 1.570E-05 2.297E-08
ETOT 12 -151.92852507848 1.471E-10 7.221E-06 2.133E-11
ETOT 13 -151.92852507848 -3.126E-13 1.787E-05 5.724E-12
ETOT 14 -151.92852507848 5.684E-14 7.558E-06 6.838E-13
ETOT 15 -151.92852507848 4.547E-13 1.902E-05 5.275E-14
ETOT 16 -151.92852507848 -5.684E-14 7.456E-06 4.915E-15
ETOT 17 -151.92852507848 -8.527E-14 1.897E-05 1.785E-16
ETOT 18 -151.92852507848 5.684E-14 6.941E-06 7.364E-17
ETOT 19 -151.92852507848 -1.990E-13 1.777E-05 3.152E-17
ETOT 20 -151.92852507848 -1.990E-13 6.145E-06 1.177E-18
ETOT 21 -151.92852507848 3.979E-13 1.568E-05 3.504E-19
ETOT 22 -151.92852507848 2.558E-13 5.214E-06 7.684E-20
ETOT 23 -151.92852507848 -4.263E-13 1.314E-05 3.747E-21
ETOT 24 -151.92852507848 1.421E-13 4.254E-06 6.764E-22
ETOT 25 -151.92852507848 -3.979E-13 1.058E-05 4.344E-21
ETOT 26 -151.92852507848 -8.527E-14 3.350E-06 5.407E-21
ETOT 27 -151.92852507848 8.527E-14 8.257E-06 7.399E-21
ETOT 28 -151.92852507848 2.842E-14 2.563E-06 1.016E-20
ETOT 29 -151.92852507848 -1.705E-13 6.282E-06 1.258E-20
ETOT 30 -151.92852507848 1.137E-13 1.917E-06 1.503E-20
ETOT 31 -151.92852507848 0.000E+00 4.685E-06 1.800E-20
ETOT 32 -151.92852507848 -1.990E-13 1.409E-06 2.678E-20
ETOT 33 -151.92852507848 4.547E-13 3.441E-06 2.126E-20
ETOT 34 -151.92852507848 -8.527E-14 1.023E-06 2.690E-20
ETOT 35 -151.92852507848 -1.421E-13 2.498E-06 3.258E-20
ETOT 36 -151.92852507848 -8.527E-14 7.355E-07 3.321E-20
ETOT 37 -151.92852507848 5.684E-14 1.798E-06 5.160E-20
ETOT 38 -151.92852507848 2.274E-13 5.254E-07 2.434E-20
ETOT 39 -151.92852507848 -5.969E-13 1.286E-06 2.779E-20
ETOT 40 -151.92852507848 3.695E-13 3.735E-07 2.277E-20
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09025506E-03 sigma(3 2)= -4.16222992E-12
sigma(2 2)= 2.09025501E-03 sigma(3 1)= 2.24049389E-12
sigma(3 3)= 2.09025499E-03 sigma(2 1)= 3.48202455E-12
scprqt: WARNING -
nstep= 40 was not enough SCF cycles to converge;
maximum residual= 3.735E-07 exceeds tolwfr= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.2605000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.2605000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.2605000, ]
lattice_lengths: [ 7.26050, 7.26050, 7.26050, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8273624E+02
convergence: {deltae: 3.695E-13, res2: 2.277E-20, residm: 3.735E-07, diffor: null, }
etotal : -1.51928525E+02
entropy : 0.00000000E+00
fermie : 2.85506715E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.09025506E-03, 3.48202455E-12, 2.24049389E-12, ]
- [ 3.48202455E-12, 2.09025501E-03, -4.16222992E-12, ]
- [ 2.24049389E-12, -4.16222992E-12, 2.09025499E-03, ]
pressure_GPa: -6.1497E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ -7.78852621E-10, 2.34590052E-09, 1.33123869E-09, ]
- [ 1.53249452E-10, -6.75364571E-10, -1.60328930E-10, ]
- [ 7.47791664E-11, -9.55018593E-10, -5.48461467E-10, ]
- [ 1.14881676E-10, -2.39556714E-10, -3.52517399E-10, ]
- [ 4.35942326E-10, -4.75960642E-10, -2.69930894E-10, ]
force_length_stats: {min: 4.41422400E-10, max: 2.80750015E-09, mean: 1.15264350E-09, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20000 11.28156602
2 2.20670 7.30899373
3 1.41465 4.59018910
4 1.41465 4.59018909
5 1.41465 4.59018910
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.992988567680230
Compensation charge over fine fft grid = 5.993719845813092
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.52901 0.07215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.07215 0.02108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07746 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 ...
... only 12 components have been written...
Atom # 5
0.59758 -1.75345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.75345 5.20994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30242 0.00000 0.00000 0.88079 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372
0.00000 0.00000 0.87372 0.00000 0.00000 0.11628 0.00000 0.00000
0.00000 0.00000 0.00000 0.88079 0.00000 0.00000 0.08202 0.00000
0.00000 0.00000 0.00000 0.00000 0.87372 0.00000 0.00000 0.11628
Augmentation waves occupancies Rhoij:
Atom # 1
1.99247 -0.06313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.06313 1.04593 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82648 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 ...
... only 12 components have been written...
Atom # 5
1.97791 0.02387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02387 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.94314 0.00000 0.00000 0.05969 0.00000 0.00000
0.00000 0.00000 0.00000 1.96636 0.00000 0.00000 0.07003 0.00000
0.00000 0.00000 0.00000 0.00000 1.94314 0.00000 0.00000 0.05969
0.00000 0.00000 0.05969 0.00000 0.00000 0.00192 0.00000 0.00000
0.00000 0.00000 0.00000 0.07003 0.00000 0.00000 0.00265 0.00000
0.00000 0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00192
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.474E-11; max= 37.353E-08
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
rms dE/dt= 6.7198E-09; max dE/dt= 6.9114E-09; dE/dt below (all hartree)
1 0.000000006911 -0.000000022007 -0.000000010475
2 0.000000000144 -0.000000000071 0.000000000355
3 0.000000000714 0.000000001959 0.000000003173
4 0.000000000422 -0.000000003235 0.000000001750
5 -0.000000001909 -0.000000001519 0.000000001151
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.92104556148385 1.92104556148385 1.92104556148385
3 1.92104556148385 0.00000000000000 0.00000000000000
4 0.00000000000000 1.92104556148385 0.00000000000000
5 0.00000000000000 0.00000000000000 1.92104556148385
cartesian forces (hartree/bohr) at end:
1 -0.00000000077885 0.00000000234590 0.00000000133124
2 0.00000000015325 -0.00000000067536 -0.00000000016033
3 0.00000000007478 -0.00000000095502 -0.00000000054846
4 0.00000000011488 -0.00000000023956 -0.00000000035252
5 0.00000000043594 -0.00000000047596 -0.00000000026993
frms,max,avg= 8.2825633E-10 2.3459005E-09 -1.731E-10 6.852E-10 1.114E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000004005021 0.00000012063104 0.00000006845504
2 0.00000000788040 -0.00000003472864 -0.00000000824444
3 0.00000000384530 -0.00000004910903 -0.00000002820302
4 0.00000000590745 -0.00000001231850 -0.00000001812717
5 0.00000002241705 -0.00000002447488 -0.00000001388040
frms,max,avg= 4.2590649E-08 1.2063104E-07 -8.899E-09 3.523E-08 5.731E-09 e/A
length scales= 7.260500000000 7.260500000000 7.260500000000 bohr
= 3.842091122968 3.842091122968 3.842091122968 angstroms
prteigrs : about to open file tucalc_crpa_1_MPI24o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28551 Average Vxc (hartree)= -0.43944
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29802 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28265 0.28265 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54661
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.69768 1.35946 1.35946 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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 : 4.22101241860118E+01
hartree : 3.42935069757337E+01
xc : -1.94923332649527E+01
Ewald energy : -1.14220316979058E+02
psp_core : 6.33972391350157E+00
local_psp : -1.09494361865392E+02
spherical_terms : 8.43865527678062E+00
internal : -1.51925001757375E+02
'-kT*entropy' : -3.52332107437469E-03
total_energy : -1.51928525078449E+02
total_energy_eV : -4.13418541519331E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.47235259000886E+01
Ewald energy : -1.14220316979058E+02
psp_core : 6.33972391350157E+00
xc_dc : -3.05330261649846E+01
spherical_terms : 1.21214337322564E+00
internal : -1.51925001757404E+02
'-kT*entropy' : -3.52332107437469E-03
total_energy_dc : -1.51928525078478E+02
total_energy_dc_eV : -4.13418541519410E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09025506E-03 sigma(3 2)= -4.16222992E-12
sigma(2 2)= 2.09025501E-03 sigma(3 1)= 2.24049389E-12
sigma(3 3)= 2.09025499E-03 sigma(2 1)= 3.48202455E-12
-Cartesian components of stress tensor (GPa) [Pressure= -6.1497E+01 GPa]
- sigma(1 1)= 6.14974166E+01 sigma(3 2)= -1.22457011E-07
- sigma(2 2)= 6.14974152E+01 sigma(3 1)= 6.59175949E-08
- sigma(3 3)= 6.14974145E+01 sigma(2 1)= 1.02444682E-07
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 5, nkpt: 87, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 780, }
cutoff_energies: {ecut: 12.0, pawecutdg: 20.0, }
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.80017850E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
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)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
Unit cell volume ucvol= 3.8273624E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.11977
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05246
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tucalc_crpa_1_MPI24o_DS2_EIG
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
3.69E-16 3.31E-16 5.20E-16 6.71E-16 8.83E-16 5.50E-16 3.38E-16 8.75E-16
3.57E-16 2.56E-16 7.51E-16 6.13E-16 1.80E-16 2.07E-16 1.79E-16 7.19E-16
7.25E-16 6.17E-16 1.86E-16 4.08E-16 4.45E-16 8.48E-16 5.85E-16 6.53E-16
4.38E-16 7.62E-16 8.63E-16 8.00E-16 1.10E-12 4.07E-10
-2.1011E+00 -1.1525E+00 -1.1525E+00 -1.1525E+00 -9.6414E-01 -4.1814E-01
-3.8620E-01 -3.8620E-01 -3.0437E-01 -3.0437E-01 -2.9017E-01 5.5942E-02
8.4192E-02 8.4192E-02 1.0360E-01 1.0360E-01 1.0389E-01 1.8559E-01
1.8559E-01 1.9774E-01 3.1202E-01 3.1566E-01 3.1566E-01 4.2568E-01
4.2568E-01 5.0246E-01 5.0246E-01 5.1376E-01 5.6237E-01 5.6237E-01
Non-SCF case, kpt 2 ( 0.23611 0.23611 0.23611), residuals and eigenvalues=
4.33E-16 4.97E-16 4.41E-16 4.39E-16 9.55E-16 8.18E-16 2.80E-16 2.99E-16
5.36E-16 2.66E-16 7.31E-16 8.64E-16 8.15E-16 2.22E-16 2.52E-16 8.06E-16
3.34E-16 3.68E-16 7.97E-16 5.41E-16 7.35E-16 4.36E-16 5.55E-16 7.80E-16
7.12E-16 7.40E-16 6.98E-16 9.47E-16 2.83E-13 1.07E-09
-2.1011E+00 -1.1524E+00 -1.1524E+00 -1.1524E+00 -9.6427E-01 -4.1995E-01
-3.8643E-01 -3.8643E-01 -3.0392E-01 -3.0392E-01 -2.9019E-01 5.8117E-02
8.6371E-02 8.6371E-02 1.0725E-01 1.0725E-01 1.1021E-01 1.8474E-01
1.8474E-01 1.9574E-01 3.0833E-01 3.1223E-01 3.1223E-01 4.1945E-01
4.1945E-01 4.9700E-01 4.9700E-01 5.1263E-01 5.6192E-01 5.6192E-01
Non-SCF case, kpt 3 ( 0.22222 0.22222 0.22222), residuals and eigenvalues=
9.75E-16 3.63E-16 8.71E-16 4.92E-16 7.08E-16 4.70E-16 2.51E-16 6.99E-16
7.86E-16 7.06E-16 7.95E-16 3.93E-16 4.00E-16 8.01E-16 3.62E-16 8.55E-16
4.07E-16 5.70E-16 6.38E-16 2.08E-16 3.94E-16 6.57E-16 6.94E-16 5.20E-16
4.31E-16 7.87E-16 3.84E-16 9.07E-16 3.93E-14 1.03E-09
-2.1011E+00 -1.1524E+00 -1.1523E+00 -1.1523E+00 -9.6440E-01 -4.2159E-01
-3.8660E-01 -3.8660E-01 -3.0358E-01 -3.0358E-01 -2.9050E-01 6.0198E-02
8.8383E-02 8.8383E-02 1.1060E-01 1.1060E-01 1.1655E-01 1.8423E-01
1.8423E-01 1.9338E-01 3.0458E-01 3.0855E-01 3.0855E-01 4.1307E-01
4.1307E-01 4.9106E-01 4.9106E-01 5.1108E-01 5.6102E-01 5.6102E-01
Non-SCF case, kpt 4 ( 0.20833 0.20833 0.20833), residuals and eigenvalues=
4.70E-16 7.64E-16 2.69E-16 3.15E-16 5.29E-16 4.31E-16 7.63E-16 4.37E-16
4.00E-16 6.13E-16 4.11E-16 5.68E-16 3.45E-16 3.98E-16 5.68E-16 1.81E-16
3.75E-16 2.59E-16 4.58E-16 6.75E-16 4.37E-16 3.79E-16 3.16E-16 8.53E-16
2.13E-16 6.68E-16 9.11E-16 6.07E-16 3.88E-16 5.30E-08
-2.1011E+00 -1.1523E+00 -1.1523E+00 -1.1523E+00 -9.6453E-01 -4.2304E-01
-3.8670E-01 -3.8670E-01 -3.0334E-01 -3.0334E-01 -2.9106E-01 6.3010E-02
9.0410E-02 9.0410E-02 1.1484E-01 1.1484E-01 1.2416E-01 1.8486E-01
1.8486E-01 1.9147E-01 3.0098E-01 3.0500E-01 3.0500E-01 4.0688E-01
4.0688E-01 4.8500E-01 4.8500E-01 5.0926E-01 5.5985E-01 5.5985E-01
Non-SCF case, kpt 5 ( 0.19444 0.19444 0.19444), residuals and eigenvalues=
4.22E-16 8.66E-16 7.64E-16 8.02E-16 3.76E-16 8.41E-16 6.06E-16 5.44E-16
8.62E-16 8.35E-16 3.47E-16 2.99E-16 2.48E-16 3.23E-16 7.45E-16 1.86E-16
2.60E-16 3.29E-16 2.29E-16 3.29E-16 2.36E-16 7.33E-16 4.48E-16 3.71E-16
3.74E-16 6.53E-16 8.93E-16 5.22E-16 9.71E-16 1.79E-08
-2.1011E+00 -1.1523E+00 -1.1522E+00 -1.1522E+00 -9.6466E-01 -4.2433E-01
-3.8675E-01 -3.8675E-01 -3.0323E-01 -3.0323E-01 -2.9185E-01 6.5675E-02
9.1620E-02 9.1620E-02 1.1914E-01 1.1914E-01 1.3202E-01 1.8497E-01
1.8497E-01 1.8953E-01 2.9728E-01 3.0137E-01 3.0137E-01 4.0049E-01
4.0049E-01 4.7878E-01 4.7878E-01 5.0706E-01 5.5805E-01 5.5805E-01
Non-SCF case, kpt 6 ( 0.18056 0.18056 0.18056), residuals and eigenvalues=
6.00E-16 9.23E-16 9.88E-16 1.71E-16 4.34E-16 8.77E-16 4.74E-16 4.21E-16
7.85E-16 8.11E-16 7.88E-16 3.19E-16 6.18E-16 4.85E-16 8.49E-16 1.99E-16
4.96E-16 4.31E-16 7.59E-16 2.91E-16 2.43E-16 3.47E-16 3.89E-16 5.54E-16
4.13E-16 7.69E-16 7.54E-16 4.12E-16 6.05E-16 1.37E-07
-2.1011E+00 -1.1522E+00 -1.1522E+00 -1.1522E+00 -9.6479E-01 -4.2545E-01
-3.8674E-01 -3.8674E-01 -3.0321E-01 -3.0321E-01 -2.9284E-01 6.8918E-02
9.3316E-02 9.3316E-02 1.2369E-01 1.2369E-01 1.3891E-01 1.8576E-01
1.8576E-01 1.8777E-01 2.9347E-01 2.9770E-01 2.9770E-01 3.9422E-01
3.9422E-01 4.7249E-01 4.7249E-01 5.0437E-01 5.5612E-01 5.5612E-01
Non-SCF case, kpt 7 ( 0.16667 0.16667 0.16667), residuals and eigenvalues=
8.69E-16 5.56E-16 7.51E-16 4.32E-16 9.44E-16 2.73E-16 3.02E-16 4.16E-16
7.18E-16 4.12E-16 4.95E-16 2.05E-16 1.45E-16 3.87E-16 7.18E-16 5.20E-16
2.98E-16 3.79E-16 7.22E-16 5.21E-16 7.22E-16 5.79E-16 4.63E-16 9.76E-16
5.54E-16 8.45E-16 9.74E-16 9.78E-16 7.52E-16 1.03E-05
-2.1011E+00 -1.1522E+00 -1.1521E+00 -1.1521E+00 -9.6492E-01 -4.2640E-01
-3.8668E-01 -3.8668E-01 -3.0328E-01 -3.0328E-01 -2.9398E-01 7.2370E-02
9.4869E-02 9.4869E-02 1.2845E-01 1.2845E-01 1.4772E-01 1.8610E-01
1.8725E-01 1.8725E-01 2.8997E-01 2.9399E-01 2.9399E-01 3.8808E-01
3.8808E-01 4.6620E-01 4.6620E-01 5.0134E-01 5.5396E-01 5.5406E-01
Non-SCF case, kpt 8 ( 0.15278 0.15278 0.15278), residuals and eigenvalues=
6.96E-16 6.70E-16 3.88E-16 5.43E-16 7.26E-16 2.79E-16 2.87E-16 3.56E-16
4.34E-16 9.51E-16 2.97E-16 4.20E-16 2.18E-16 2.85E-16 5.20E-16 4.88E-16
2.36E-16 2.65E-16 2.74E-16 8.55E-16 2.72E-16 3.14E-16 7.67E-16 5.32E-16
8.87E-16 6.39E-16 7.83E-16 6.80E-16 5.21E-16 4.40E-06
-2.1011E+00 -1.1521E+00 -1.1521E+00 -1.1521E+00 -9.6504E-01 -4.2720E-01
-3.8659E-01 -3.8659E-01 -3.0344E-01 -3.0344E-01 -2.9527E-01 7.5858E-02
9.5443E-02 9.5443E-02 1.3250E-01 1.3250E-01 1.5426E-01 1.8356E-01
1.8845E-01 1.8845E-01 2.8618E-01 2.9010E-01 2.9010E-01 3.8181E-01
3.8181E-01 4.5988E-01 4.5988E-01 4.9764E-01 5.5127E-01 5.5130E-01
Non-SCF case, kpt 9 ( 0.13889 0.13889 0.13889), residuals and eigenvalues=
5.98E-16 6.27E-16 5.70E-16 7.46E-16 7.74E-16 3.21E-16 5.82E-16 7.99E-16
4.42E-16 2.82E-16 2.87E-16 5.02E-16 2.64E-16 5.75E-16 7.28E-16 5.06E-16
5.25E-16 3.63E-16 7.01E-16 4.41E-16 6.23E-16 6.04E-16 4.12E-16 6.25E-16
7.84E-16 8.34E-16 2.54E-16 4.84E-16 7.65E-16 1.48E-05
-2.1011E+00 -1.1521E+00 -1.1521E+00 -1.1521E+00 -9.6516E-01 -4.2786E-01
-3.8646E-01 -3.8646E-01 -3.0366E-01 -3.0366E-01 -2.9663E-01 7.9393E-02
9.6640E-02 9.6640E-02 1.3743E-01 1.3743E-01 1.6110E-01 1.8207E-01
1.9029E-01 1.9029E-01 2.8251E-01 2.8631E-01 2.8631E-01 3.7595E-01
3.7595E-01 4.5383E-01 4.5383E-01 4.9345E-01 5.4887E-01 5.4914E-01
Non-SCF case, kpt 10 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
8.40E-16 5.63E-16 5.60E-16 8.04E-16 3.66E-16 4.16E-16 3.79E-16 6.98E-16
9.79E-16 2.51E-16 6.64E-16 5.73E-16 8.21E-16 7.11E-16 3.65E-16 7.91E-16
5.07E-16 1.91E-16 6.40E-16 3.87E-16 4.13E-16 6.06E-16 4.08E-16 2.88E-16
5.74E-16 9.24E-16 8.23E-16 7.30E-16 3.92E-16 4.99E-06
-2.1011E+00 -1.1520E+00 -1.1520E+00 -1.1520E+00 -9.6527E-01 -4.2839E-01
-3.8629E-01 -3.8629E-01 -3.0392E-01 -3.0392E-01 -2.9802E-01 8.3124E-02
9.7742E-02 9.7742E-02 1.4333E-01 1.4333E-01 1.6821E-01 1.8079E-01
1.9240E-01 1.9240E-01 2.7895E-01 2.8265E-01 2.8265E-01 3.7033E-01
3.7033E-01 4.4811E-01 4.4811E-01 4.8883E-01 5.4658E-01 5.4817E-01
Non-SCF case, kpt 11 ( 0.11111 0.11111 0.11111), residuals and eigenvalues=
6.26E-16 9.93E-16 4.54E-16 4.40E-16 1.50E-16 1.76E-16 2.60E-16 1.93E-16
2.96E-16 6.91E-16 2.05E-16 1.14E-16 3.67E-16 4.98E-16 7.51E-16 9.31E-16
7.20E-16 8.93E-16 7.30E-16 6.98E-16 9.07E-16 3.50E-16 4.62E-16 7.66E-16
9.89E-16 7.93E-16 4.23E-16 9.57E-16 8.87E-16 1.89E-07
-2.1011E+00 -1.1520E+00 -1.1520E+00 -1.1520E+00 -9.6537E-01 -4.2881E-01
-3.8611E-01 -3.8611E-01 -3.0425E-01 -3.0425E-01 -2.9942E-01 8.6500E-02
9.8300E-02 9.8300E-02 1.4764E-01 1.4764E-01 1.7449E-01 1.7915E-01
1.9311E-01 1.9311E-01 2.7546E-01 2.7870E-01 2.7870E-01 3.6477E-01
3.6477E-01 4.4252E-01 4.4252E-01 4.8384E-01 5.4411E-01 5.4416E-01
Non-SCF case, kpt 12 ( 0.09722 0.09722 0.09722), residuals and eigenvalues=
3.57E-16 4.61E-16 3.59E-16 8.98E-16 3.52E-16 8.15E-16 7.98E-16 7.38E-16
9.49E-16 5.76E-16 2.49E-16 1.18E-16 9.11E-16 2.82E-16 7.56E-16 8.41E-16
6.16E-16 8.42E-16 8.54E-16 7.06E-16 5.65E-16 3.07E-16 5.92E-16 2.77E-16
4.58E-16 6.01E-16 3.95E-16 6.77E-16 3.62E-07 6.62E-16
-2.1011E+00 -1.1520E+00 -1.1519E+00 -1.1519E+00 -9.6547E-01 -4.2912E-01
-3.8592E-01 -3.8592E-01 -3.0456E-01 -3.0456E-01 -3.0075E-01 9.0339E-02
9.9989E-02 9.9989E-02 1.5279E-01 1.5279E-01 1.7837E-01 1.8097E-01
1.9564E-01 1.9564E-01 2.7219E-01 2.7497E-01 2.7497E-01 3.5985E-01
3.5985E-01 4.3745E-01 4.3745E-01 4.7876E-01 5.4159E-01 5.4195E-01
Non-SCF case, kpt 13 ( 0.08333 0.08333 0.08333), residuals and eigenvalues=
5.33E-16 4.51E-16 2.87E-16 4.81E-16 4.10E-16 8.33E-16 7.65E-16 2.35E-16
7.31E-16 5.06E-16 9.77E-16 1.52E-16 1.73E-16 2.87E-16 4.54E-16 9.06E-16
7.74E-16 5.61E-16 3.24E-16 3.45E-16 9.42E-16 7.42E-16 1.18E-16 9.42E-16
8.55E-16 8.07E-16 1.38E-16 9.11E-16 9.35E-07 8.38E-16
-2.1011E+00 -1.1519E+00 -1.1519E+00 -1.1519E+00 -9.6555E-01 -4.2935E-01
-3.8573E-01 -3.8573E-01 -3.0488E-01 -3.0488E-01 -3.0201E-01 9.3267E-02
1.0061E-01 1.0061E-01 1.5744E-01 1.5744E-01 1.7737E-01 1.8693E-01
1.9800E-01 1.9800E-01 2.6904E-01 2.7130E-01 2.7130E-01 3.5532E-01
3.5532E-01 4.3283E-01 4.3283E-01 4.7376E-01 5.3929E-01 5.3993E-01
Non-SCF case, kpt 14 ( 0.06944 0.06944 0.06944), residuals and eigenvalues=
6.80E-16 3.99E-16 3.78E-16 5.42E-16 4.78E-16 9.02E-16 7.38E-16 6.79E-16
7.12E-16 4.06E-16 8.05E-16 2.10E-16 2.66E-16 1.97E-16 8.03E-16 4.65E-16
7.84E-16 5.75E-16 3.96E-16 3.50E-16 2.78E-16 3.70E-16 2.45E-16 9.21E-16
6.98E-16 4.53E-16 4.54E-16 8.34E-16 1.11E-06 6.21E-16
-2.1011E+00 -1.1519E+00 -1.1519E+00 -1.1519E+00 -9.6563E-01 -4.2951E-01
-3.8555E-01 -3.8555E-01 -3.0518E-01 -3.0518E-01 -3.0315E-01 9.5872E-02
1.0111E-01 1.0111E-01 1.6179E-01 1.6179E-01 1.7651E-01 1.9244E-01
2.0032E-01 2.0032E-01 2.6610E-01 2.6781E-01 2.6781E-01 3.5129E-01
3.5129E-01 4.2878E-01 4.2878E-01 4.6907E-01 5.3754E-01 5.3815E-01
Non-SCF case, kpt 15 ( 0.05556 0.05556 0.05556), residuals and eigenvalues=
8.54E-16 7.25E-16 3.57E-16 3.15E-16 1.90E-16 4.19E-16 6.43E-16 3.56E-16
5.07E-16 3.24E-16 4.82E-16 3.67E-16 9.04E-16 8.58E-16 7.42E-16 5.00E-16
3.00E-16 5.09E-16 3.78E-16 9.34E-16 5.72E-16 7.65E-16 5.49E-16 6.65E-16
9.52E-16 5.54E-16 9.52E-16 7.35E-16 9.63E-07 4.58E-16
-2.1011E+00 -1.1519E+00 -1.1519E+00 -1.1519E+00 -9.6569E-01 -4.2961E-01
-3.8539E-01 -3.8539E-01 -3.0545E-01 -3.0545E-01 -3.0412E-01 9.8322E-02
1.0152E-01 1.0152E-01 1.6613E-01 1.6613E-01 1.7580E-01 1.9756E-01
2.0250E-01 2.0250E-01 2.6343E-01 2.6462E-01 2.6462E-01 3.4784E-01
3.4784E-01 4.2537E-01 4.2537E-01 4.6492E-01 5.3644E-01 5.3667E-01
Non-SCF case, kpt 16 ( 0.04167 0.04167 0.04167), residuals and eigenvalues=
5.34E-16 9.65E-16 4.76E-16 7.78E-16 1.88E-16 2.97E-16 6.65E-16 2.87E-16
3.80E-16 4.81E-16 4.29E-16 2.22E-16 9.04E-17 1.82E-16 5.02E-16 2.81E-16
5.49E-16 7.85E-16 4.13E-16 3.70E-16 9.49E-16 8.82E-16 8.91E-16 6.90E-16
2.85E-16 7.33E-16 5.85E-16 9.89E-16 9.29E-07 8.45E-16
-2.1011E+00 -1.1519E+00 -1.1519E+00 -1.1519E+00 -9.6574E-01 -4.2968E-01
-3.8525E-01 -3.8525E-01 -3.0567E-01 -3.0567E-01 -3.0490E-01 1.0031E-01
1.0230E-01 1.0230E-01 1.6998E-01 1.6998E-01 1.7525E-01 2.0208E-01
2.0443E-01 2.0443E-01 2.6113E-01 2.6183E-01 2.6183E-01 3.4506E-01
3.4506E-01 4.2264E-01 4.2264E-01 4.6148E-01 5.3524E-01 5.3548E-01
Non-SCF case, kpt 17 ( 0.02778 0.02778 0.02778), residuals and eigenvalues=
4.94E-16 2.34E-16 4.20E-16 8.19E-16 1.90E-16 3.40E-16 3.67E-16 7.10E-16
2.08E-16 1.94E-16 4.42E-16 2.42E-16 4.95E-16 7.43E-16 3.15E-16 5.81E-16
6.94E-16 4.55E-16 5.24E-16 7.59E-16 5.29E-16 4.23E-16 3.36E-16 2.68E-16
3.32E-16 7.47E-16 8.44E-16 4.97E-16 2.18E-07 9.28E-16
-2.1011E+00 -1.1518E+00 -1.1518E+00 -1.1518E+00 -9.6577E-01 -4.2972E-01
-3.8515E-01 -3.8515E-01 -3.0584E-01 -3.0584E-01 -3.0549E-01 1.0161E-01
1.0250E-01 1.0250E-01 1.7245E-01 1.7245E-01 1.7485E-01 2.0530E-01
2.0593E-01 2.0593E-01 2.5931E-01 2.5962E-01 2.5962E-01 3.4301E-01
3.4301E-01 4.2065E-01 4.2065E-01 4.5891E-01 5.3449E-01 5.3461E-01
Non-SCF case, kpt 18 ( 0.01389 0.01389 0.01389), residuals and eigenvalues=
4.05E-16 6.56E-16 3.35E-16 4.99E-16 2.02E-16 3.59E-16 3.09E-16 8.45E-16
8.10E-16 5.70E-16 3.71E-16 4.43E-16 1.87E-16 6.31E-16 9.69E-16 8.02E-16
7.42E-16 6.11E-16 4.66E-16 3.78E-16 8.94E-16 2.75E-16 7.10E-16 8.54E-16
4.85E-16 8.18E-16 7.61E-16 7.71E-16 8.45E-09 8.92E-16
-2.1011E+00 -1.1518E+00 -1.1518E+00 -1.1518E+00 -9.6579E-01 -4.2974E-01
-3.8509E-01 -3.8509E-01 -3.0594E-01 -3.0594E-01 -3.0585E-01 1.0240E-01
1.0262E-01 1.0262E-01 1.7401E-01 1.7401E-01 1.7461E-01 2.0691E-01
2.0691E-01 2.0737E-01 2.5812E-01 2.5819E-01 2.5819E-01 3.4176E-01
3.4176E-01 4.1944E-01 4.1944E-01 4.5731E-01 5.3404E-01 5.3408E-01
Non-SCF case, kpt 19 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
6.96E-16 8.18E-16 1.89E-16 2.07E-16 6.44E-16 2.86E-16 5.71E-16 2.13E-16
1.96E-16 3.55E-16 4.99E-16 1.66E-16 4.71E-16 9.34E-16 7.88E-16 5.39E-16
2.63E-16 8.99E-16 3.18E-16 4.76E-16 2.00E-16 5.17E-16 2.96E-16 4.30E-16
6.67E-16 8.38E-16 4.62E-16 6.25E-16 4.92E-16 5.50E-16
-2.1011E+00 -1.1518E+00 -1.1518E+00 -1.1518E+00 -9.6580E-01 -4.2975E-01
-3.8507E-01 -3.8507E-01 -3.0598E-01 -3.0598E-01 -3.0598E-01 1.0266E-01
1.0266E-01 1.0266E-01 1.7454E-01 1.7454E-01 1.7454E-01 2.0697E-01
2.0697E-01 2.0697E-01 2.5770E-01 2.5770E-01 2.5770E-01 3.4133E-01
3.4133E-01 4.1903E-01 4.1903E-01 4.5677E-01 5.3389E-01 5.3389E-01
Non-SCF case, kpt 20 ( 0.02500 0.00000 0.00000), residuals and eigenvalues=
6.63E-16 3.42E-16 2.24E-16 7.21E-16 6.92E-16 2.47E-16 3.02E-16 2.21E-16
3.71E-16 3.78E-16 2.86E-16 9.83E-16 2.19E-16 2.06E-16 9.51E-16 7.81E-16
2.27E-16 9.32E-16 5.72E-16 4.64E-16 5.13E-16 1.43E-16 3.02E-16 5.36E-16
5.66E-16 2.85E-16 7.92E-16 7.70E-16 4.65E-07 6.94E-16
-2.1011E+00 -1.1518E+00 -1.1518E+00 -1.1518E+00 -9.6579E-01 -4.2974E-01
-3.8513E-01 -3.8506E-01 -3.0596E-01 -3.0596E-01 -3.0579E-01 1.0232E-01
1.0265E-01 1.0265E-01 1.7412E-01 1.7412E-01 1.7430E-01 2.0718E-01
2.0723E-01 2.0723E-01 2.5772E-01 2.5844E-01 2.5844E-01 3.4134E-01
3.4224E-01 4.1944E-01 4.1950E-01 4.5736E-01 5.3394E-01 5.3418E-01
Non-SCF case, kpt 21 ( 0.05000 0.00000 0.00000), residuals and eigenvalues=
7.51E-16 2.54E-16 9.83E-16 2.04E-16 7.62E-16 2.58E-16 3.70E-16 2.98E-16
4.48E-16 5.77E-16 3.01E-16 8.33E-16 1.09E-16 5.27E-16 9.50E-16 4.83E-16
8.82E-16 3.91E-16 6.71E-16 4.27E-16 5.46E-16 8.23E-16 5.70E-16 9.91E-16
9.18E-16 8.95E-16 5.04E-16 9.31E-16 4.98E-06 3.28E-16
-2.1011E+00 -1.1519E+00 -1.1518E+00 -1.1518E+00 -9.6577E-01 -4.2972E-01
-3.8528E-01 -3.8503E-01 -3.0592E-01 -3.0592E-01 -3.0527E-01 1.0130E-01
1.0261E-01 1.0261E-01 1.7291E-01 1.7291E-01 1.7360E-01 2.0455E-01
2.0642E-01 2.0642E-01 2.5781E-01 2.6058E-01 2.6058E-01 3.4136E-01
3.4486E-01 4.2067E-01 4.2089E-01 4.5910E-01 5.3395E-01 5.3502E-01
Non-SCF case, kpt 22 ( 0.07500 0.00000 0.00000), residuals and eigenvalues=
2.82E-16 4.65E-16 8.34E-16 7.67E-16 8.01E-16 9.48E-16 3.87E-16 5.14E-16
2.97E-16 3.12E-16 9.58E-16 1.51E-16 1.51E-16 1.17E-16 8.10E-16 8.54E-16
8.39E-16 7.38E-16 7.03E-16 8.75E-16 9.90E-16 7.36E-16 4.77E-16 8.16E-16
8.95E-16 7.44E-16 6.58E-16 9.13E-16 1.27E-05 4.33E-16
-2.1011E+00 -1.1519E+00 -1.1518E+00 -1.1518E+00 -9.6573E-01 -4.2972E-01
-3.8551E-01 -3.8498E-01 -3.0584E-01 -3.0584E-01 -3.0443E-01 9.9630E-02
1.0254E-01 1.0254E-01 1.7096E-01 1.7096E-01 1.7247E-01 2.0049E-01
2.0526E-01 2.0526E-01 2.5794E-01 2.6388E-01 2.6388E-01 3.4139E-01
3.4893E-01 4.2271E-01 4.2315E-01 4.6197E-01 5.3394E-01 5.3640E-01
Non-SCF case, kpt 23 ( 0.10000 0.00000 0.00000), residuals and eigenvalues=
3.40E-16 9.37E-16 5.81E-16 2.32E-16 4.04E-16 2.28E-16 6.66E-16 5.97E-16
5.61E-16 5.50E-16 3.32E-16 2.47E-16 3.08E-16 7.33E-16 8.56E-16 7.39E-16
6.44E-16 6.18E-16 4.41E-16 6.82E-16 4.00E-16 6.91E-16 7.78E-16 7.96E-16
5.30E-16 5.99E-16 4.27E-16 6.82E-16 5.36E-06 6.69E-16
-2.1011E+00 -1.1520E+00 -1.1518E+00 -1.1518E+00 -9.6568E-01 -4.2973E-01
-3.8578E-01 -3.8491E-01 -3.0575E-01 -3.0575E-01 -3.0330E-01 9.6190E-02
1.0242E-01 1.0242E-01 1.6823E-01 1.6823E-01 1.7095E-01 1.9520E-01
2.0386E-01 2.0386E-01 2.5813E-01 2.6806E-01 2.6806E-01 3.4143E-01
3.5412E-01 4.2551E-01 4.2624E-01 4.6592E-01 5.3318E-01 5.3829E-01
Non-SCF case, kpt 24 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
6.00E-16 4.32E-16 3.66E-16 4.19E-16 6.07E-16 3.89E-16 2.89E-16 3.96E-16
7.39E-16 9.23E-16 7.98E-16 4.09E-16 6.23E-16 1.72E-16 3.98E-16 4.84E-16
4.56E-16 7.14E-16 4.31E-16 2.97E-16 3.99E-16 4.14E-16 5.93E-16 8.57E-16
6.77E-16 5.30E-16 8.44E-16 8.11E-16 5.27E-06 5.91E-16
-2.1011E+00 -1.1520E+00 -1.1518E+00 -1.1518E+00 -9.6562E-01 -4.2979E-01
-3.8602E-01 -3.8482E-01 -3.0563E-01 -3.0563E-01 -3.0195E-01 9.3065E-02
1.0211E-01 1.0211E-01 1.6448E-01 1.6448E-01 1.6790E-01 1.8894E-01
2.0238E-01 2.0238E-01 2.5836E-01 2.7278E-01 2.7278E-01 3.4148E-01
3.6002E-01 4.2906E-01 4.2998E-01 4.7088E-01 5.3267E-01 5.4059E-01
Non-SCF case, kpt 25 ( 0.15000 0.00000 0.00000), residuals and eigenvalues=
5.17E-16 3.60E-16 3.19E-16 3.51E-16 5.38E-16 4.15E-16 2.62E-16 3.38E-16
6.09E-16 6.94E-16 7.92E-16 3.70E-16 5.39E-16 1.96E-16 3.96E-16 3.71E-16
4.75E-16 9.97E-16 5.20E-16 2.97E-16 5.68E-16 2.07E-16 8.78E-16 4.59E-16
8.99E-16 5.45E-16 8.32E-16 6.00E-16 2.81E-06 4.07E-16
-2.1011E+00 -1.1521E+00 -1.1518E+00 -1.1518E+00 -9.6554E-01 -4.2992E-01
-3.8618E-01 -3.8472E-01 -3.0549E-01 -3.0549E-01 -3.0040E-01 8.9749E-02
1.0197E-01 1.0197E-01 1.6104E-01 1.6104E-01 1.6578E-01 1.8257E-01
2.0105E-01 2.0105E-01 2.5863E-01 2.7797E-01 2.7797E-01 3.4153E-01
3.6644E-01 4.3330E-01 4.3443E-01 4.7681E-01 5.3212E-01 5.4335E-01
Non-SCF case, kpt 26 ( 0.17500 0.00000 0.00000), residuals and eigenvalues=
5.43E-16 4.08E-16 2.52E-16 2.44E-16 4.33E-16 5.25E-16 7.39E-16 2.84E-16
4.03E-16 5.15E-16 7.31E-16 3.82E-16 5.32E-16 1.59E-16 6.06E-16 3.75E-16
9.24E-16 4.62E-16 4.44E-16 2.02E-16 6.19E-16 4.24E-16 3.89E-16 6.83E-16
8.23E-16 5.89E-16 8.52E-16 8.92E-16 4.10E-07 9.59E-16
-2.1011E+00 -1.1522E+00 -1.1518E+00 -1.1518E+00 -9.6546E-01 -4.3013E-01
-3.8623E-01 -3.8460E-01 -3.0532E-01 -3.0532E-01 -2.9871E-01 8.6052E-02
1.0183E-01 1.0183E-01 1.5740E-01 1.5740E-01 1.6347E-01 1.7602E-01
1.9976E-01 1.9976E-01 2.5894E-01 2.8340E-01 2.8340E-01 3.4158E-01
3.7308E-01 4.3818E-01 4.3940E-01 4.8361E-01 5.3151E-01 5.4646E-01
Non-SCF case, kpt 27 ( 0.20000 0.00000 0.00000), residuals and eigenvalues=
2.56E-16 3.96E-16 7.62E-16 5.27E-16 6.98E-16 2.15E-16 4.36E-16 6.52E-16
4.15E-16 3.50E-16 4.12E-16 1.69E-16 6.07E-16 6.83E-16 2.56E-16 2.42E-16
7.02E-16 3.68E-16 6.02E-16 2.90E-16 7.29E-16 8.28E-16 6.73E-16 8.78E-16
8.50E-16 5.31E-16 9.66E-16 7.44E-16 5.12E-08 7.65E-16
-2.1011E+00 -1.1523E+00 -1.1518E+00 -1.1518E+00 -9.6536E-01 -4.3044E-01
-3.8613E-01 -3.8448E-01 -3.0515E-01 -3.0515E-01 -2.9696E-01 8.1834E-02
1.0163E-01 1.0163E-01 1.5346E-01 1.5346E-01 1.6011E-01 1.6934E-01
1.9853E-01 1.9853E-01 2.5927E-01 2.8889E-01 2.8889E-01 3.4164E-01
3.7968E-01 4.4360E-01 4.4467E-01 4.9120E-01 5.3087E-01 5.4981E-01
Non-SCF case, kpt 28 ( 0.22500 0.00000 0.00000), residuals and eigenvalues=
2.83E-16 5.93E-16 4.05E-16 7.01E-16 8.85E-16 4.75E-16 5.06E-16 6.09E-16
2.98E-16 3.23E-16 3.58E-16 2.60E-16 6.66E-16 1.53E-16 2.57E-16 2.86E-16
3.72E-16 9.58E-16 5.27E-16 8.35E-16 4.08E-16 4.65E-16 4.28E-16 4.54E-16
8.24E-16 4.09E-16 4.07E-16 8.46E-16 5.96E-11 2.75E-16
-2.1011E+00 -1.1524E+00 -1.1518E+00 -1.1518E+00 -9.6527E-01 -4.3086E-01
-3.8585E-01 -3.8435E-01 -3.0495E-01 -3.0495E-01 -2.9513E-01 7.8199E-02
1.0170E-01 1.0170E-01 1.4983E-01 1.4983E-01 1.5965E-01 1.6325E-01
1.9834E-01 1.9834E-01 2.5962E-01 2.9452E-01 2.9452E-01 3.4169E-01
3.8650E-01 4.4950E-01 4.5082E-01 4.9961E-01 5.3021E-01 5.5347E-01
Non-SCF case, kpt 29 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
2.94E-16 5.33E-16 3.43E-16 6.00E-16 8.50E-16 3.82E-16 5.13E-16 5.99E-16
3.38E-16 3.55E-16 2.83E-16 3.49E-16 4.99E-16 1.61E-16 2.22E-16 7.27E-16
9.92E-16 5.41E-16 7.10E-16 7.31E-16 7.96E-16 5.68E-16 5.36E-16 5.02E-16
5.97E-16 7.99E-16 3.65E-16 6.81E-16 3.43E-13 4.54E-16
-2.1011E+00 -1.1525E+00 -1.1518E+00 -1.1518E+00 -9.6517E-01 -4.3137E-01
-3.8540E-01 -3.8421E-01 -3.0476E-01 -3.0476E-01 -2.9336E-01 7.3918E-02
1.0156E-01 1.0156E-01 1.4620E-01 1.4620E-01 1.5706E-01 1.5716E-01
1.9725E-01 1.9725E-01 2.5999E-01 2.9991E-01 2.9991E-01 3.4174E-01
3.9277E-01 4.5574E-01 4.5668E-01 5.0860E-01 5.2951E-01 5.5718E-01
Non-SCF case, kpt 30 ( 0.27500 0.00000 0.00000), residuals and eigenvalues=
9.87E-16 9.57E-16 3.00E-16 2.74E-16 6.52E-16 8.64E-16 4.63E-16 3.23E-16
3.40E-16 2.76E-16 2.03E-16 2.07E-16 2.50E-16 4.20E-16 9.73E-16 2.79E-16
9.53E-16 1.73E-16 5.52E-16 9.27E-16 5.82E-16 2.16E-16 6.27E-16 4.15E-16
6.96E-16 5.19E-16 7.83E-16 4.11E-16 3.08E-14 6.71E-16
-2.1011E+00 -1.1527E+00 -1.1518E+00 -1.1518E+00 -9.6507E-01 -4.3196E-01
-3.8481E-01 -3.8409E-01 -3.0457E-01 -3.0457E-01 -2.9164E-01 6.9047E-02
1.0011E-01 1.0011E-01 1.4236E-01 1.4236E-01 1.5123E-01 1.5431E-01
1.9585E-01 1.9585E-01 2.6035E-01 3.0494E-01 3.0494E-01 3.4178E-01
3.9863E-01 4.6216E-01 4.6255E-01 5.1816E-01 5.2877E-01 5.6077E-01
Non-SCF case, kpt 31 ( 0.30000 0.00000 0.00000), residuals and eigenvalues=
7.77E-16 6.75E-16 5.30E-16 2.08E-16 3.75E-16 5.94E-16 8.09E-16 2.49E-16
8.47E-16 6.42E-16 6.31E-16 5.14E-16 6.93E-16 7.48E-16 8.26E-16 6.23E-16
5.06E-16 2.89E-16 5.32E-16 3.15E-16 4.35E-16 9.07E-16 7.36E-16 5.75E-16
6.90E-16 5.64E-16 8.83E-16 1.28E-15 6.93E-14 7.86E-16
-2.1011E+00 -1.1528E+00 -1.1518E+00 -1.1518E+00 -9.6497E-01 -4.3260E-01
-3.8409E-01 -3.8396E-01 -3.0439E-01 -3.0439E-01 -2.9001E-01 6.5846E-02
1.0001E-01 1.0001E-01 1.3916E-01 1.3916E-01 1.4647E-01 1.5194E-01
1.9498E-01 1.9498E-01 2.6071E-01 3.0981E-01 3.0981E-01 3.4182E-01
4.0423E-01 4.6832E-01 4.6869E-01 5.2808E-01 5.2847E-01 5.6444E-01
prteigrs : nnsclo,ikpt= 40 31 max resid (excl. the buffer)= 1.28221E-15
Non-SCF case, kpt 32 ( 0.32500 0.00000 0.00000), residuals and eigenvalues=
3.93E-16 4.74E-16 8.92E-16 2.83E-16 6.42E-16 7.86E-16 3.34E-16 6.25E-16
4.36E-16 8.62E-16 9.55E-16 6.03E-16 1.82E-16 4.56E-16 2.26E-16 1.34E-16
5.56E-16 4.67E-16 4.60E-16 5.26E-16 3.78E-16 8.74E-16 5.73E-16 3.39E-16
4.66E-16 4.03E-16 8.40E-16 7.51E-16 9.68E-12 6.46E-16
-2.1011E+00 -1.1529E+00 -1.1518E+00 -1.1518E+00 -9.6488E-01 -4.3328E-01
-3.8383E-01 -3.8329E-01 -3.0422E-01 -3.0422E-01 -2.8853E-01 6.1700E-02
9.9938E-02 9.9938E-02 1.3610E-01 1.3610E-01 1.3963E-01 1.4975E-01
1.9355E-01 1.9355E-01 2.6105E-01 3.1422E-01 3.1422E-01 3.4186E-01
4.0897E-01 4.7385E-01 4.7496E-01 5.2742E-01 5.3864E-01 5.6784E-01
Non-SCF case, kpt 33 ( 0.35000 0.00000 0.00000), residuals and eigenvalues=
6.56E-16 5.36E-16 8.01E-16 8.92E-16 6.27E-16 9.17E-16 5.80E-16 2.78E-16
3.71E-16 3.37E-16 5.76E-16 3.35E-16 8.96E-16 3.58E-16 8.38E-16 4.05E-16
3.61E-16 4.17E-16 8.66E-16 5.00E-16 6.31E-16 4.04E-16 6.87E-16 8.05E-16
4.31E-16 7.90E-16 9.49E-16 8.62E-16 1.46E-09 7.61E-16
-2.1011E+00 -1.1530E+00 -1.1518E+00 -1.1518E+00 -9.6480E-01 -4.3394E-01
-3.8373E-01 -3.8247E-01 -3.0406E-01 -3.0406E-01 -2.8719E-01 5.7669E-02
9.8766E-02 9.8766E-02 1.3262E-01 1.3262E-01 1.3506E-01 1.4700E-01
1.9276E-01 1.9276E-01 2.6136E-01 3.1798E-01 3.1798E-01 3.4188E-01
4.1323E-01 4.7870E-01 4.8100E-01 5.2676E-01 5.4961E-01 5.7070E-01
Non-SCF case, kpt 34 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
9.18E-16 9.48E-16 3.50E-16 2.23E-16 2.56E-16 3.36E-16 2.80E-16 5.55E-16
9.66E-16 5.90E-16 4.15E-16 2.78E-16 6.34E-16 3.07E-16 6.44E-16 3.01E-16
6.64E-16 7.60E-16 6.12E-16 8.42E-16 4.60E-16 4.22E-16 3.65E-16 5.31E-16
8.92E-16 8.54E-16 5.81E-16 9.95E-16 3.50E-07 8.36E-16
-2.1011E+00 -1.1531E+00 -1.1518E+00 -1.1518E+00 -9.6472E-01 -4.3454E-01
-3.8362E-01 -3.8166E-01 -3.0391E-01 -3.0391E-01 -2.8600E-01 5.4820E-02
9.9184E-02 9.9184E-02 1.3045E-01 1.3045E-01 1.3158E-01 1.4667E-01
1.9212E-01 1.9212E-01 2.6165E-01 3.2159E-01 3.2159E-01 3.4191E-01
4.1723E-01 4.8396E-01 4.8656E-01 5.2622E-01 5.6122E-01 5.7381E-01
Non-SCF case, kpt 35 ( 0.40000 0.00000 0.00000), residuals and eigenvalues=
3.03E-16 7.05E-16 3.13E-16 9.47E-16 2.55E-16 3.37E-16 5.56E-16 5.20E-16
2.99E-16 8.29E-16 4.87E-16 3.81E-16 3.46E-16 7.54E-16 3.10E-16 8.40E-16
4.56E-16 7.16E-16 9.68E-16 4.59E-16 9.26E-16 5.53E-16 4.31E-16 7.32E-16
3.27E-16 5.42E-16 7.96E-16 8.72E-16 2.40E-06 6.52E-16
-2.1011E+00 -1.1531E+00 -1.1518E+00 -1.1518E+00 -9.6466E-01 -4.3508E-01
-3.8353E-01 -3.8092E-01 -3.0378E-01 -3.0378E-01 -2.8502E-01 5.2008E-02
9.9137E-02 9.9137E-02 1.2849E-01 1.2849E-01 1.2867E-01 1.4520E-01
1.9158E-01 1.9158E-01 2.6189E-01 3.2456E-01 3.2456E-01 3.4193E-01
4.2039E-01 4.8795E-01 4.9143E-01 5.2575E-01 5.7307E-01 5.7626E-01
Non-SCF case, kpt 36 ( 0.42500 0.00000 0.00000), residuals and eigenvalues=
4.41E-16 9.51E-16 3.52E-16 7.60E-16 2.52E-16 3.47E-16 7.17E-16 6.10E-16
3.09E-16 3.02E-16 3.80E-16 4.53E-16 5.39E-16 7.13E-16 4.58E-16 4.61E-16
1.87E-16 7.31E-16 3.79E-16 6.48E-16 5.97E-16 5.99E-16 5.47E-16 7.62E-16
8.36E-16 8.22E-16 8.67E-16 8.52E-16 9.48E-16 8.38E-05
-2.1011E+00 -1.1532E+00 -1.1518E+00 -1.1518E+00 -9.6461E-01 -4.3553E-01
-3.8346E-01 -3.8029E-01 -3.0368E-01 -3.0368E-01 -2.8424E-01 4.9763E-02
9.9112E-02 9.9112E-02 1.2641E-01 1.2694E-01 1.2694E-01 1.4405E-01
1.9117E-01 1.9117E-01 2.6209E-01 3.2693E-01 3.2693E-01 3.4195E-01
4.2288E-01 4.9121E-01 4.9544E-01 5.2538E-01 5.7825E-01 5.8063E-01
Non-SCF case, kpt 37 ( 0.45000 0.00000 0.00000), residuals and eigenvalues=
5.21E-16 2.02E-16 5.64E-16 3.55E-16 7.39E-16 2.93E-16 8.30E-16 1.94E-16
7.16E-16 5.09E-16 3.69E-16 7.47E-16 5.73E-16 9.07E-16 6.14E-16 9.07E-16
5.05E-16 9.51E-16 4.59E-16 7.26E-16 4.52E-16 8.06E-16 2.64E-16 8.56E-16
7.91E-16 7.76E-16 8.07E-16 6.12E-16 8.13E-16 3.20E-05
-2.1011E+00 -1.1532E+00 -1.1518E+00 -1.1518E+00 -9.6457E-01 -4.3586E-01
-3.8341E-01 -3.7982E-01 -3.0361E-01 -3.0361E-01 -2.8370E-01 4.7695E-02
9.9081E-02 9.9081E-02 1.2479E-01 1.2583E-01 1.2583E-01 1.4206E-01
1.9087E-01 1.9087E-01 2.6223E-01 3.2864E-01 3.2864E-01 3.4196E-01
4.2451E-01 4.9305E-01 4.9841E-01 5.2510E-01 5.7971E-01 5.7984E-01
Non-SCF case, kpt 38 ( 0.47500 0.00000 0.00000), residuals and eigenvalues=
4.24E-16 4.20E-16 4.07E-16 6.73E-16 9.71E-16 3.90E-16 3.07E-16 2.32E-16
2.47E-16 4.63E-16 6.71E-16 5.77E-16 1.68E-16 1.76E-16 1.80E-16 6.08E-16
5.92E-16 7.36E-16 4.04E-16 3.53E-16 7.35E-16 4.19E-16 7.15E-16 9.14E-16
8.18E-16 6.02E-16 9.72E-16 8.02E-16 2.98E-15 1.05E-05
-2.1011E+00 -1.1533E+00 -1.1518E+00 -1.1518E+00 -9.6454E-01 -4.3606E-01
-3.8338E-01 -3.7951E-01 -3.0353E-01 -3.0353E-01 -2.8336E-01 4.7350E-02
9.9093E-02 9.9093E-02 1.2497E-01 1.2586E-01 1.2586E-01 1.4154E-01
1.9277E-01 1.9277E-01 2.6232E-01 3.3000E-01 3.3000E-01 3.4198E-01
4.2585E-01 4.9453E-01 5.0053E-01 5.2493E-01 5.8093E-01 5.8096E-01
Non-SCF case, kpt 39 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
3.33E-16 2.89E-16 7.70E-16 5.01E-16 7.64E-16 2.08E-16 2.18E-16 4.89E-16
4.13E-16 5.98E-16 8.13E-16 2.53E-16 7.24E-16 5.77E-16 7.24E-16 5.25E-16
2.08E-16 6.58E-16 2.99E-16 5.20E-16 9.73E-16 9.35E-16 8.70E-16 5.13E-16
3.41E-16 5.97E-16 7.97E-16 5.82E-16 2.05E-14 5.22E-07
-2.1011E+00 -1.1533E+00 -1.1518E+00 -1.1518E+00 -9.6453E-01 -4.3613E-01
-3.8337E-01 -3.7941E-01 -3.0352E-01 -3.0352E-01 -2.8323E-01 4.7381E-02
9.9089E-02 9.9089E-02 1.2563E-01 1.2563E-01 1.2571E-01 1.4136E-01
1.9277E-01 1.9277E-01 2.6235E-01 3.3036E-01 3.3036E-01 3.4198E-01
4.2642E-01 4.9502E-01 5.0159E-01 5.2488E-01 5.8123E-01 5.8123E-01
Non-SCF case, kpt 40 ( 0.50000 0.02500 0.00000), residuals and eigenvalues=
3.17E-16 5.72E-16 4.75E-16 8.31E-16 8.10E-16 3.31E-16 4.16E-16 4.64E-16
4.79E-16 2.91E-16 7.73E-16 1.42E-16 1.62E-16 5.64E-16 2.99E-16 1.71E-16
1.41E-16 2.01E-16 4.90E-16 5.40E-16 4.94E-16 4.33E-16 4.27E-16 6.88E-16
3.74E-16 4.84E-16 9.55E-16 8.08E-16 9.82E-07 1.09E-06
-2.1011E+00 -1.1533E+00 -1.1518E+00 -1.1518E+00 -9.6453E-01 -4.3600E-01
-3.8335E-01 -3.7952E-01 -3.0350E-01 -3.0345E-01 -2.8330E-01 4.7264E-02
9.8926E-02 9.9109E-02 1.1900E-01 1.2549E-01 1.3055E-01 1.4281E-01
1.9099E-01 1.9220E-01 2.6299E-01 3.3016E-01 3.3035E-01 3.4262E-01
4.2671E-01 4.9523E-01 5.0192E-01 5.2522E-01 5.8007E-01 5.8125E-01
Non-SCF case, kpt 41 ( 0.50000 0.05000 0.00000), residuals and eigenvalues=
3.50E-16 4.37E-16 3.30E-16 5.00E-16 7.78E-16 4.49E-16 3.20E-16 6.43E-16
6.32E-16 8.24E-16 3.15E-16 2.77E-16 2.83E-16 4.17E-16 2.16E-16 5.21E-16
7.11E-16 6.64E-16 4.26E-16 9.83E-16 6.50E-16 6.33E-16 6.23E-16 3.59E-16
9.19E-16 4.64E-16 5.49E-16 3.96E-16 1.70E-08 2.04E-07
-2.1011E+00 -1.1533E+00 -1.1518E+00 -1.1518E+00 -9.6452E-01 -4.3560E-01
-3.8331E-01 -3.7986E-01 -3.0346E-01 -3.0322E-01 -2.8351E-01 4.6977E-02
9.8419E-02 9.9167E-02 1.1179E-01 1.2483E-01 1.3339E-01 1.4694E-01
1.8760E-01 1.8973E-01 2.6484E-01 3.2989E-01 3.3019E-01 3.4444E-01
4.2763E-01 4.9589E-01 5.0296E-01 5.2622E-01 5.7727E-01 5.8126E-01
Non-SCF case, kpt 42 ( 0.50000 0.07500 0.00000), residuals and eigenvalues=
3.47E-16 4.62E-16 1.96E-16 2.76E-16 6.65E-16 6.88E-16 3.72E-16 4.73E-16
3.37E-16 5.57E-16 4.04E-16 5.38E-16 2.92E-16 2.28E-16 7.01E-16 6.67E-16
8.65E-16 3.38E-16 4.54E-16 2.68E-16 3.04E-16 7.39E-16 2.80E-16 4.93E-16
2.42E-16 3.33E-16 9.34E-16 8.63E-16 6.78E-09 4.31E-08
-2.1011E+00 -1.1533E+00 -1.1519E+00 -1.1518E+00 -9.6449E-01 -4.3494E-01
-3.8325E-01 -3.8040E-01 -3.0339E-01 -3.0283E-01 -2.8386E-01 4.6657E-02
9.7540E-02 9.9264E-02 1.0482E-01 1.2397E-01 1.3508E-01 1.5276E-01
1.8464E-01 1.8667E-01 2.6770E-01 3.2980E-01 3.3005E-01 3.4721E-01
4.2922E-01 4.9697E-01 5.0479E-01 5.2789E-01 5.7358E-01 5.8124E-01
Non-SCF case, kpt 43 ( 0.50000 0.10000 0.00000), residuals and eigenvalues=
3.69E-16 6.73E-16 2.41E-16 2.73E-16 3.75E-16 2.41E-16 2.19E-16 3.19E-16
2.95E-16 4.22E-16 4.08E-16 2.18E-16 8.98E-16 4.58E-16 3.92E-16 3.32E-16
8.81E-16 2.32E-16 3.36E-16 3.57E-16 9.13E-16 7.27E-16 7.82E-16 4.95E-16
8.31E-16 5.10E-16 8.47E-16 7.90E-16 3.86E-10 6.60E-09
-2.1011E+00 -1.1533E+00 -1.1519E+00 -1.1518E+00 -9.6445E-01 -4.3403E-01
-3.8317E-01 -3.8113E-01 -3.0328E-01 -3.0228E-01 -2.8432E-01 4.6702E-02
9.7974E-02 9.8725E-02 9.9816E-02 1.2332E-01 1.3699E-01 1.5952E-01
1.8125E-01 1.8376E-01 2.7140E-01 3.3009E-01 3.3016E-01 3.5069E-01
4.3164E-01 4.9865E-01 5.0756E-01 5.3028E-01 5.6982E-01 5.8163E-01
Non-SCF case, kpt 44 ( 0.50000 0.12500 0.00000), residuals and eigenvalues=
5.38E-16 1.99E-16 8.05E-16 4.63E-16 5.65E-16 1.99E-16 3.35E-16 3.94E-16
2.46E-16 8.51E-16 2.48E-16 2.01E-16 2.13E-16 1.19E-16 2.54E-16 1.62E-16
2.78E-16 5.50E-16 2.92E-16 6.41E-16 6.12E-16 4.13E-16 7.88E-16 6.71E-16
3.71E-16 8.11E-16 8.46E-16 9.23E-16 1.64E-10 7.57E-10
-2.1011E+00 -1.1533E+00 -1.1520E+00 -1.1518E+00 -9.6441E-01 -4.3287E-01
-3.8312E-01 -3.8204E-01 -3.0316E-01 -3.0162E-01 -2.8490E-01 4.5997E-02
9.1875E-02 9.6060E-02 9.9974E-02 1.2187E-01 1.3791E-01 1.6574E-01
1.7751E-01 1.7936E-01 2.7560E-01 3.2985E-01 3.3015E-01 3.5446E-01
4.3446E-01 5.0044E-01 5.1063E-01 5.3315E-01 5.6528E-01 5.8166E-01
Non-SCF case, kpt 45 ( 0.50000 0.15000 0.00000), residuals and eigenvalues=
9.18E-16 4.53E-16 2.61E-16 3.17E-16 4.77E-16 7.01E-16 2.38E-16 3.28E-16
9.70E-16 3.94E-16 5.84E-16 5.20E-16 4.95E-16 2.03E-16 3.78E-16 1.80E-16
4.37E-16 7.00E-16 4.45E-16 8.94E-16 5.99E-16 5.14E-16 6.57E-16 1.00E-15
5.67E-16 6.74E-16 8.42E-16 7.78E-16 9.91E-13 4.86E-10
-2.1011E+00 -1.1532E+00 -1.1521E+00 -1.1518E+00 -9.6436E-01 -4.3148E-01
-3.8309E-01 -3.8307E-01 -3.0299E-01 -3.0087E-01 -2.8554E-01 4.5825E-02
8.5626E-02 9.3937E-02 1.0071E-01 1.2085E-01 1.3963E-01 1.7250E-01
1.7391E-01 1.7584E-01 2.8031E-01 3.2992E-01 3.3028E-01 3.5828E-01
4.3834E-01 5.0262E-01 5.1493E-01 5.3664E-01 5.6072E-01 5.8201E-01
Non-SCF case, kpt 46 ( 0.50000 0.17500 0.00000), residuals and eigenvalues=
8.65E-16 6.05E-16 3.26E-16 3.09E-16 5.74E-16 7.23E-16 6.29E-16 6.03E-16
4.15E-16 3.66E-16 4.77E-16 4.27E-16 4.06E-16 1.94E-16 3.01E-16 1.45E-16
5.26E-16 2.29E-16 4.82E-16 2.15E-16 4.47E-16 4.26E-16 9.67E-16 5.05E-16
6.09E-16 7.81E-16 7.13E-16 7.52E-16 7.45E-14 4.15E-11
-2.1011E+00 -1.1532E+00 -1.1521E+00 -1.1518E+00 -9.6430E-01 -4.2986E-01
-3.8420E-01 -3.8311E-01 -3.0281E-01 -3.0004E-01 -2.8625E-01 4.5546E-02
7.9619E-02 9.0903E-02 1.0092E-01 1.1945E-01 1.4145E-01 1.7061E-01
1.7221E-01 1.7865E-01 2.8527E-01 3.2985E-01 3.3051E-01 3.6190E-01
4.4282E-01 5.0501E-01 5.1992E-01 5.4050E-01 5.5610E-01 5.8226E-01
Non-SCF case, kpt 47 ( 0.50000 0.20000 0.00000), residuals and eigenvalues=
5.27E-16 4.55E-16 6.78E-16 3.25E-16 5.48E-16 6.39E-16 2.53E-16 1.96E-16
2.84E-16 3.88E-16 6.62E-16 4.97E-16 1.99E-16 2.49E-16 1.51E-16 4.31E-16
2.93E-16 2.54E-16 2.31E-16 4.96E-16 4.01E-16 5.21E-16 4.70E-16 9.41E-16
8.07E-16 9.30E-16 6.01E-16 5.25E-16 9.40E-16 7.21E-11
-2.1011E+00 -1.1532E+00 -1.1522E+00 -1.1517E+00 -9.6423E-01 -4.2805E-01
-3.8541E-01 -3.8321E-01 -3.0261E-01 -2.9915E-01 -2.8698E-01 4.5238E-02
7.3912E-02 8.7487E-02 1.0197E-01 1.1832E-01 1.4342E-01 1.6781E-01
1.6859E-01 1.8464E-01 2.9041E-01 3.2997E-01 3.3092E-01 3.6519E-01
4.4791E-01 5.0763E-01 5.2565E-01 5.4485E-01 5.5160E-01 5.8277E-01
Non-SCF case, kpt 48 ( 0.50000 0.22500 0.00000), residuals and eigenvalues=
5.10E-16 2.64E-16 2.85E-16 3.50E-16 5.15E-16 9.45E-16 7.43E-16 9.44E-16
6.53E-16 7.70E-16 7.70E-16 4.23E-16 2.30E-16 5.42E-16 7.43E-16 9.53E-16
6.48E-16 1.46E-16 2.53E-16 7.06E-16 5.30E-16 4.64E-16 3.95E-16 4.96E-16
3.64E-16 4.96E-16 7.84E-16 9.08E-16 1.15E-15 7.36E-11
-2.1011E+00 -1.1532E+00 -1.1524E+00 -1.1517E+00 -9.6417E-01 -4.2605E-01
-3.8666E-01 -3.8342E-01 -3.0239E-01 -2.9825E-01 -2.8773E-01 4.4528E-02
6.8228E-02 8.3327E-02 1.0210E-01 1.1670E-01 1.4499E-01 1.6503E-01
1.6553E-01 1.9003E-01 2.9552E-01 3.2987E-01 3.3146E-01 3.6802E-01
4.5338E-01 5.0999E-01 5.3203E-01 5.4694E-01 5.4935E-01 5.8305E-01
Non-SCF case, kpt 49 ( 0.50000 0.25000 0.00000), residuals and eigenvalues=
3.49E-16 2.25E-16 3.80E-16 8.99E-16 3.94E-16 5.86E-16 4.38E-16 6.27E-16
7.60E-16 6.74E-16 6.69E-16 2.38E-16 9.65E-16 6.15E-16 8.85E-16 4.42E-16
5.47E-16 3.59E-16 2.60E-16 2.78E-16 5.23E-16 3.91E-16 4.41E-16 9.20E-16
7.09E-16 4.71E-16 6.99E-16 7.22E-16 3.86E-15 4.08E-11
-2.1011E+00 -1.1532E+00 -1.1525E+00 -1.1517E+00 -9.6410E-01 -4.2389E-01
-3.8792E-01 -3.8375E-01 -3.0218E-01 -2.9735E-01 -2.8845E-01 4.4041E-02
6.3024E-02 7.8957E-02 1.0238E-01 1.1499E-01 1.4706E-01 1.6122E-01
1.6305E-01 1.9485E-01 3.0049E-01 3.2975E-01 3.3216E-01 3.7038E-01
4.5909E-01 5.1287E-01 5.3898E-01 5.4278E-01 5.5396E-01 5.8335E-01
Non-SCF case, kpt 50 ( 0.50000 0.27500 0.00000), residuals and eigenvalues=
4.16E-16 4.00E-16 2.36E-16 3.94E-16 4.85E-16 7.98E-16 9.73E-16 9.60E-16
7.13E-16 8.54E-16 1.90E-16 2.74E-16 6.82E-16 5.36E-16 6.76E-16 1.70E-16
7.43E-16 9.51E-16 4.15E-16 2.65E-16 2.48E-16 7.08E-16 9.74E-16 2.88E-16
8.19E-16 9.72E-16 8.23E-16 4.56E-16 8.33E-15 5.72E-12
-2.1011E+00 -1.1532E+00 -1.1526E+00 -1.1517E+00 -9.6403E-01 -4.2158E-01
-3.8914E-01 -3.8424E-01 -3.0196E-01 -2.9645E-01 -2.8913E-01 4.3492E-02
5.8544E-02 7.5223E-02 1.0281E-01 1.1348E-01 1.4913E-01 1.5799E-01
1.6211E-01 1.9974E-01 3.0535E-01 3.2972E-01 3.3326E-01 3.7243E-01
4.6509E-01 5.1583E-01 5.3900E-01 5.4674E-01 5.5877E-01 5.8372E-01
Non-SCF case, kpt 51 ( 0.50000 0.30000 0.00000), residuals and eigenvalues=
5.30E-16 5.45E-16 3.40E-16 3.49E-16 3.55E-16 3.54E-16 8.75E-16 7.04E-16
8.37E-16 8.30E-16 4.30E-16 8.96E-16 4.08E-16 4.67E-16 3.97E-16 9.58E-16
4.93E-16 6.04E-16 5.26E-16 1.51E-16 9.25E-16 2.00E-16 5.40E-16 9.67E-16
7.55E-16 9.14E-16 4.44E-16 9.33E-16 7.24E-16 2.15E-13
-2.1011E+00 -1.1532E+00 -1.1527E+00 -1.1517E+00 -9.6396E-01 -4.1915E-01
-3.9032E-01 -3.8491E-01 -3.0175E-01 -2.9558E-01 -2.8974E-01 4.3147E-02
5.4471E-02 7.1020E-02 1.0312E-01 1.1189E-01 1.5166E-01 1.5470E-01
1.6161E-01 2.0435E-01 3.0995E-01 3.2966E-01 3.3447E-01 3.7409E-01
4.7119E-01 5.1878E-01 5.3552E-01 5.5499E-01 5.6335E-01 5.8398E-01
Non-SCF case, kpt 52 ( 0.50000 0.32500 0.00000), residuals and eigenvalues=
4.58E-16 4.87E-16 2.71E-16 2.78E-16 2.92E-16 7.92E-16 7.83E-16 6.10E-16
5.55E-16 6.46E-16 3.20E-16 7.83E-16 1.41E-16 3.42E-16 9.83E-16 4.24E-16
3.09E-16 4.20E-16 2.85E-16 8.07E-16 7.78E-16 6.29E-16 2.44E-16 6.15E-16
6.96E-16 5.59E-16 8.57E-16 7.55E-16 5.91E-16 8.36E-16
-2.1011E+00 -1.1532E+00 -1.1528E+00 -1.1517E+00 -9.6390E-01 -4.1664E-01
-3.9142E-01 -3.8578E-01 -3.0155E-01 -2.9478E-01 -2.9028E-01 4.2271E-02
5.0680E-02 6.7039E-02 1.0346E-01 1.1046E-01 1.5191E-01 1.5356E-01
1.6120E-01 2.0781E-01 3.1419E-01 3.2961E-01 3.3577E-01 3.7542E-01
4.7667E-01 5.2160E-01 5.3225E-01 5.6363E-01 5.6787E-01 5.8431E-01
Non-SCF case, kpt 53 ( 0.50000 0.35000 0.00000), residuals and eigenvalues=
4.98E-16 5.64E-16 8.80E-16 4.21E-16 3.74E-16 7.11E-16 2.86E-16 5.20E-16
5.52E-16 9.39E-16 2.90E-16 2.52E-16 6.73E-16 4.45E-16 3.46E-16 5.57E-16
8.28E-16 4.48E-16 9.87E-17 2.69E-16 3.31E-16 9.14E-16 2.25E-16 1.98E-16
7.57E-16 8.67E-16 5.71E-16 6.34E-16 1.67E-15 6.52E-13
-2.1011E+00 -1.1532E+00 -1.1529E+00 -1.1517E+00 -9.6384E-01 -4.1406E-01
-3.9242E-01 -3.8687E-01 -3.0136E-01 -2.9406E-01 -2.9074E-01 4.1022E-02
4.7112E-02 6.3717E-02 1.0350E-01 1.0895E-01 1.4932E-01 1.5526E-01
1.6095E-01 2.1107E-01 3.1799E-01 3.2949E-01 3.3709E-01 3.7647E-01
4.8195E-01 5.2402E-01 5.2911E-01 5.7212E-01 5.7271E-01 5.8440E-01
Non-SCF case, kpt 54 ( 0.50000 0.37500 0.00000), residuals and eigenvalues=
3.84E-16 4.00E-16 5.47E-16 3.23E-16 5.73E-16 5.59E-16 5.60E-16 2.37E-16
7.88E-16 8.83E-16 2.25E-16 6.79E-16 3.85E-16 6.13E-16 5.30E-16 2.75E-16
6.40E-16 4.34E-16 2.51E-16 8.32E-16 4.27E-16 4.32E-16 4.08E-16 4.99E-16
7.27E-16 6.99E-16 9.92E-16 7.48E-16 5.50E-15 2.70E-14
-2.1011E+00 -1.1532E+00 -1.1530E+00 -1.1517E+00 -9.6378E-01 -4.1146E-01
-3.9331E-01 -3.8815E-01 -3.0119E-01 -2.9341E-01 -2.9111E-01 3.9915E-02
4.4438E-02 6.0877E-02 1.0385E-01 1.0781E-01 1.4716E-01 1.5685E-01
1.6125E-01 2.1343E-01 3.2137E-01 3.2947E-01 3.3850E-01 3.7737E-01
4.8645E-01 5.2659E-01 5.2666E-01 5.7598E-01 5.8189E-01 5.8470E-01
Non-SCF case, kpt 55 ( 0.50000 0.40000 0.00000), residuals and eigenvalues=
3.70E-16 8.24E-16 9.55E-16 2.49E-16 3.88E-16 3.40E-16 7.16E-16 5.58E-16
3.61E-16 6.18E-16 4.99E-16 2.03E-16 5.88E-16 8.27E-16 5.08E-16 7.59E-16
4.80E-16 2.85E-16 7.70E-16 7.40E-16 3.06E-16 8.49E-16 4.20E-16 2.54E-16
7.59E-16 5.36E-16 4.55E-16 7.03E-16 4.07E-14 4.99E-15
-2.1011E+00 -1.1532E+00 -1.1530E+00 -1.1517E+00 -9.6374E-01 -4.0887E-01
-3.9405E-01 -3.8963E-01 -3.0106E-01 -2.9288E-01 -2.9141E-01 3.8554E-02
4.2015E-02 5.8661E-02 1.0403E-01 1.0649E-01 1.4454E-01 1.5817E-01
1.6109E-01 2.1529E-01 3.2402E-01 3.2929E-01 3.3975E-01 3.7798E-01
4.9024E-01 5.2458E-01 5.2859E-01 5.7909E-01 5.8485E-01 5.9099E-01
Non-SCF case, kpt 56 ( 0.50000 0.42500 0.00000), residuals and eigenvalues=
3.29E-16 7.05E-16 2.23E-16 2.44E-16 3.31E-16 3.68E-16 5.89E-16 6.04E-16
3.63E-16 6.79E-16 4.40E-16 2.24E-16 5.20E-16 8.61E-16 4.02E-16 8.22E-16
5.40E-16 8.97E-16 9.82E-16 4.99E-16 3.72E-16 8.62E-16 4.97E-16 8.42E-16
9.19E-16 5.18E-16 3.76E-16 5.52E-16 3.31E-14 8.60E-14
-2.1011E+00 -1.1532E+00 -1.1531E+00 -1.1517E+00 -9.6370E-01 -4.0634E-01
-3.9465E-01 -3.9127E-01 -3.0094E-01 -2.9245E-01 -2.9163E-01 3.7302E-02
4.0162E-02 5.7110E-02 1.0429E-01 1.0570E-01 1.4308E-01 1.5923E-01
1.6119E-01 2.1674E-01 3.2628E-01 3.2927E-01 3.4084E-01 3.7845E-01
4.9330E-01 5.2295E-01 5.3029E-01 5.8181E-01 5.8506E-01 5.9954E-01
Non-SCF case, kpt 57 ( 0.50000 0.45000 0.00000), residuals and eigenvalues=
5.82E-16 7.17E-16 4.70E-16 2.76E-16 3.59E-16 2.74E-16 5.21E-16 6.06E-16
8.49E-16 2.21E-16 3.53E-16 7.23E-16 9.73E-16 2.10E-16 8.41E-16 9.84E-16
3.75E-16 5.23E-16 5.94E-16 7.26E-16 9.27E-16 6.23E-16 8.10E-16 5.31E-16
6.62E-16 4.58E-16 8.79E-16 8.90E-16 9.62E-16 2.57E-14
-2.1011E+00 -1.1532E+00 -1.1531E+00 -1.1517E+00 -9.6368E-01 -4.0395E-01
-3.9508E-01 -3.9300E-01 -3.0086E-01 -2.9213E-01 -2.9177E-01 3.6231E-02
3.8789E-02 5.6281E-02 1.0440E-01 1.0503E-01 1.4176E-01 1.6027E-01
1.6112E-01 2.1811E-01 3.2786E-01 3.2920E-01 3.4166E-01 3.7877E-01
4.9573E-01 5.2178E-01 5.3154E-01 5.8367E-01 5.8520E-01 6.0679E-01
Non-SCF case, kpt 58 ( 0.50000 0.47500 0.00000), residuals and eigenvalues=
5.76E-16 4.45E-16 6.48E-16 5.13E-16 4.62E-16 5.20E-16 3.53E-16 2.37E-16
4.09E-16 8.50E-16 6.44E-16 1.79E-16 8.44E-16 3.32E-16 1.95E-16 5.58E-16
6.10E-16 2.42E-16 7.55E-16 3.92E-16 2.48E-16 7.50E-16 2.40E-16 5.18E-16
5.18E-16 8.14E-16 5.96E-16 6.24E-16 9.83E-16 4.35E-12
-2.1011E+00 -1.1532E+00 -1.1531E+00 -1.1517E+00 -9.6366E-01 -4.0195E-01
-3.9534E-01 -3.9463E-01 -3.0081E-01 -2.9195E-01 -2.9186E-01 3.5554E-02
3.7954E-02 5.5472E-02 1.0450E-01 1.0466E-01 1.4110E-01 1.6078E-01
1.6092E-01 2.1828E-01 3.2885E-01 3.2919E-01 3.4220E-01 3.7895E-01
4.9687E-01 5.2103E-01 5.3222E-01 5.8490E-01 5.8528E-01 6.1179E-01
Non-SCF case, kpt 59 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
5.08E-16 4.87E-16 2.02E-16 4.48E-16 4.59E-16 5.16E-16 9.78E-16 8.32E-16
4.69E-16 5.96E-16 7.83E-16 1.75E-16 7.74E-16 1.75E-16 2.34E-16 8.73E-16
4.77E-16 8.98E-16 7.14E-16 4.01E-16 2.51E-16 4.21E-16 6.74E-16 5.07E-16
7.25E-16 8.24E-16 5.21E-16 9.02E-16 1.71E-15 2.45E-12
-2.1011E+00 -1.1532E+00 -1.1532E+00 -1.1517E+00 -9.6365E-01 -4.0101E-01
-3.9543E-01 -3.9543E-01 -3.0079E-01 -2.9189E-01 -2.9189E-01 3.5309E-02
3.7684E-02 5.5287E-02 1.0454E-01 1.0454E-01 1.4088E-01 1.6093E-01
1.6093E-01 2.1847E-01 3.2918E-01 3.2918E-01 3.4238E-01 3.7901E-01
4.9732E-01 5.2080E-01 5.3248E-01 5.8532E-01 5.8532E-01 6.1357E-01
Non-SCF case, kpt 60 ( 0.48214 0.48214 0.00000), residuals and eigenvalues=
5.51E-16 2.87E-16 5.09E-16 5.23E-16 5.10E-16 4.96E-16 2.90E-16 3.44E-16
4.30E-16 4.79E-16 8.72E-16 8.72E-16 6.97E-16 2.01E-16 3.92E-16 2.55E-16
4.42E-16 9.92E-16 3.26E-16 6.57E-16 7.55E-16 2.94E-16 9.46E-16 4.43E-16
6.39E-16 5.38E-16 7.44E-16 6.64E-16 1.23E-15 4.76E-12
-2.1011E+00 -1.1532E+00 -1.1532E+00 -1.1517E+00 -9.6366E-01 -4.0196E-01
-3.9540E-01 -3.9456E-01 -3.0081E-01 -2.9193E-01 -2.9188E-01 3.5557E-02
3.7964E-02 5.5474E-02 1.0448E-01 1.0468E-01 1.4110E-01 1.6073E-01
1.6096E-01 2.1828E-01 3.2899E-01 3.2904E-01 3.4219E-01 3.7895E-01
4.9687E-01 5.2103E-01 5.3222E-01 5.8503E-01 5.8515E-01 6.1177E-01
Non-SCF case, kpt 61 ( 0.46429 0.46429 0.00000), residuals and eigenvalues=
3.12E-16 4.37E-16 8.26E-16 6.08E-16 2.73E-16 4.21E-16 6.00E-16 7.35E-16
6.39E-16 4.20E-16 6.98E-16 3.50E-16 8.66E-16 3.91E-16 2.47E-16 4.51E-16
9.10E-16 4.74E-16 3.42E-16 6.36E-16 3.63E-16 7.23E-16 2.53E-16 8.96E-16
7.14E-16 8.18E-16 8.51E-16 6.09E-16 2.76E-15 7.88E-13
-2.1011E+00 -1.1531E+00 -1.1531E+00 -1.1517E+00 -9.6368E-01 -4.0393E-01
-3.9533E-01 -3.9280E-01 -3.0086E-01 -2.9205E-01 -2.9188E-01 3.6092E-02
3.8680E-02 5.5753E-02 1.0430E-01 1.0511E-01 1.4175E-01 1.5961E-01
1.6095E-01 2.1722E-01 3.2840E-01 3.2862E-01 3.4160E-01 3.7874E-01
4.9523E-01 5.2163E-01 5.3144E-01 5.8418E-01 5.8464E-01 6.0679E-01
Non-SCF case, kpt 62 ( 0.44643 0.44643 0.00000), residuals and eigenvalues=
2.91E-16 9.29E-16 8.04E-16 2.71E-16 3.15E-16 8.87E-16 5.07E-16 3.81E-16
3.37E-16 4.25E-16 3.82E-16 6.18E-16 3.47E-16 3.89E-16 2.69E-16 9.69E-16
8.19E-16 2.77E-16 3.74E-16 9.17E-16 3.37E-16 6.12E-16 3.58E-16 3.81E-16
9.94E-16 8.97E-16 5.34E-16 5.81E-16 1.68E-15 2.24E-13
-2.1011E+00 -1.1531E+00 -1.1531E+00 -1.1517E+00 -9.6370E-01 -4.0619E-01
-3.9519E-01 -3.9089E-01 -3.0095E-01 -2.9224E-01 -2.9184E-01 3.7469E-02
4.0326E-02 5.7189E-02 1.0402E-01 1.0608E-01 1.4303E-01 1.5931E-01
1.6142E-01 2.1718E-01 3.2743E-01 3.2803E-01 3.4072E-01 3.7845E-01
4.9344E-01 5.2238E-01 5.3067E-01 5.8284E-01 5.8394E-01 5.9985E-01
Non-SCF case, kpt 63 ( 0.42857 0.42857 0.00000), residuals and eigenvalues=
3.67E-16 6.18E-16 6.39E-16 7.00E-16 5.91E-16 6.25E-16 3.50E-16 4.85E-16
6.82E-16 7.59E-16 6.76E-16 2.36E-16 8.56E-16 6.08E-16 9.12E-16 2.72E-16
7.31E-16 2.35E-16 2.47E-16 6.94E-16 7.28E-16 8.58E-16 3.65E-16 6.88E-16
7.30E-16 6.16E-16 8.29E-16 8.66E-16 3.51E-15 2.03E-14
-2.1011E+00 -1.1531E+00 -1.1531E+00 -1.1517E+00 -9.6374E-01 -4.0852E-01
-3.9500E-01 -3.8905E-01 -3.0107E-01 -2.9250E-01 -2.9181E-01 3.8567E-02
4.2812E-02 5.8654E-02 1.0371E-01 1.0706E-01 1.4447E-01 1.5826E-01
1.6157E-01 2.1624E-01 3.2610E-01 3.2703E-01 3.3943E-01 3.7801E-01
4.9049E-01 5.2229E-01 5.3052E-01 5.8101E-01 5.8277E-01 5.9150E-01
Non-SCF case, kpt 64 ( 0.41071 0.41071 0.00000), residuals and eigenvalues=
9.75E-16 2.54E-16 2.60E-16 7.38E-16 2.36E-16 7.01E-16 5.11E-16 4.06E-16
5.92E-16 4.60E-16 4.48E-16 1.57E-16 3.68E-16 1.79E-16 1.56E-16 3.73E-16
4.26E-16 5.49E-16 3.58E-16 8.06E-16 5.61E-16 7.00E-16 9.73E-16 9.30E-16
9.64E-16 9.12E-16 7.81E-16 7.80E-16 2.60E-15 4.17E-15
-2.1011E+00 -1.1531E+00 -1.1531E+00 -1.1517E+00 -9.6379E-01 -4.1082E-01
-3.9476E-01 -3.8739E-01 -3.0121E-01 -2.9284E-01 -2.9177E-01 4.0077E-02
4.6093E-02 6.0463E-02 1.0372E-01 1.0831E-01 1.4753E-01 1.5712E-01
1.6220E-01 2.1506E-01 3.2488E-01 3.2576E-01 3.3783E-01 3.7746E-01
4.8684E-01 5.2078E-01 5.3139E-01 5.7918E-01 5.8133E-01 5.8231E-01
Non-SCF case, kpt 65 ( 0.39286 0.39286 0.00000), residuals and eigenvalues=
8.61E-16 9.88E-16 2.77E-16 3.82E-16 3.26E-16 4.17E-16 4.09E-16 4.09E-16
9.64E-16 7.85E-16 6.53E-16 5.69E-16 8.77E-16 2.14E-16 2.24E-16 1.43E-16
2.45E-16 2.58E-16 3.55E-16 3.54E-16 9.72E-16 6.43E-16 6.64E-16 7.04E-16
8.65E-16 9.51E-16 9.17E-16 8.41E-16 9.05E-15 8.30E-15
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1517E+00 -9.6385E-01 -4.1307E-01
-3.9448E-01 -3.8595E-01 -3.0139E-01 -2.9326E-01 -2.9175E-01 4.1740E-02
4.9074E-02 6.1779E-02 1.0318E-01 1.0981E-01 1.4941E-01 1.5426E-01
1.6230E-01 2.1216E-01 3.2273E-01 3.2419E-01 3.3576E-01 3.7664E-01
4.8165E-01 5.1801E-01 5.3250E-01 5.7255E-01 5.7656E-01 5.7955E-01
Non-SCF case, kpt 66 ( 0.37500 0.37500 0.00000), residuals and eigenvalues=
4.72E-16 2.69E-16 3.88E-16 6.36E-16 6.73E-16 2.12E-16 3.11E-16 8.24E-16
6.31E-16 5.06E-16 4.63E-16 8.82E-16 4.99E-16 1.71E-16 4.02E-16 8.00E-16
5.01E-16 4.80E-16 3.75E-16 3.59E-16 9.80E-16 3.67E-16 6.74E-16 9.12E-16
8.94E-16 5.67E-16 9.25E-16 8.28E-16 1.17E-13 2.62E-12
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1517E+00 -9.6392E-01 -4.1520E-01
-3.9415E-01 -3.8474E-01 -3.0160E-01 -2.9374E-01 -2.9170E-01 4.3798E-02
5.4114E-02 6.3955E-02 1.0289E-01 1.1161E-01 1.5176E-01 1.5314E-01
1.6267E-01 2.1005E-01 3.2041E-01 3.2237E-01 3.3358E-01 3.7581E-01
4.7636E-01 5.1453E-01 5.3468E-01 5.6255E-01 5.7372E-01 5.7753E-01
Non-SCF case, kpt 67 ( 0.35714 0.35714 0.00000), residuals and eigenvalues=
4.50E-16 3.69E-16 5.39E-16 4.29E-16 7.30E-16 3.93E-16 4.49E-16 2.55E-16
5.59E-16 5.81E-16 3.81E-16 8.19E-16 7.67E-16 6.31E-16 9.81E-16 9.43E-16
3.22E-16 9.72E-16 2.37E-16 3.20E-16 6.17E-16 8.65E-16 5.63E-16 3.23E-16
7.91E-16 8.50E-16 5.65E-16 6.04E-16 6.21E-13 7.40E-12
-2.1011E+00 -1.1529E+00 -1.1529E+00 -1.1517E+00 -9.6400E-01 -4.1719E-01
-3.9377E-01 -3.8378E-01 -3.0182E-01 -2.9428E-01 -2.9164E-01 4.6226E-02
5.9041E-02 6.6517E-02 1.0255E-01 1.1441E-01 1.5210E-01 1.5473E-01
1.6342E-01 2.0797E-01 3.1776E-01 3.2057E-01 3.3104E-01 3.7484E-01
4.7060E-01 5.1061E-01 5.3587E-01 5.5249E-01 5.7071E-01 5.7562E-01
Non-SCF case, kpt 68 ( 0.33929 0.33929 0.00000), residuals and eigenvalues=
5.23E-16 4.96E-16 4.81E-16 6.08E-16 3.23E-16 1.58E-16 9.40E-16 4.22E-16
4.30E-16 2.40E-16 8.20E-16 1.45E-16 5.67E-16 6.84E-16 7.29E-16 2.37E-16
1.97E-16 6.50E-16 5.33E-16 4.82E-16 5.97E-16 7.30E-16 9.22E-16 7.84E-16
4.91E-16 8.34E-16 7.83E-16 5.79E-16 5.34E-11 5.23E-11
-2.1011E+00 -1.1529E+00 -1.1528E+00 -1.1517E+00 -9.6409E-01 -4.1904E-01
-3.9334E-01 -3.8308E-01 -3.0206E-01 -2.9488E-01 -2.9163E-01 4.8678E-02
6.4970E-02 6.9266E-02 1.0224E-01 1.1671E-01 1.5153E-01 1.5820E-01
1.6426E-01 2.0578E-01 3.1506E-01 3.1821E-01 3.2826E-01 3.7376E-01
4.6433E-01 5.0618E-01 5.3642E-01 5.4228E-01 5.6777E-01 5.7314E-01
Non-SCF case, kpt 69 ( 0.32143 0.32143 0.00000), residuals and eigenvalues=
4.70E-16 5.25E-16 5.13E-16 7.83E-16 3.49E-16 7.87E-16 2.78E-16 3.16E-16
3.92E-16 2.46E-16 7.05E-16 1.56E-16 7.91E-16 1.43E-16 7.36E-16 3.09E-16
1.95E-16 7.96E-16 6.31E-16 4.79E-16 6.79E-16 5.13E-16 6.71E-16 3.69E-16
4.59E-16 4.47E-16 9.81E-16 6.48E-16 1.01E-10 2.94E-11
-2.1011E+00 -1.1528E+00 -1.1528E+00 -1.1517E+00 -9.6418E-01 -4.2073E-01
-3.9289E-01 -3.8262E-01 -3.0233E-01 -2.9552E-01 -2.9167E-01 5.1352E-02
7.0864E-02 7.2081E-02 1.0192E-01 1.1927E-01 1.5081E-01 1.6107E-01
1.6494E-01 2.0326E-01 3.1190E-01 3.1560E-01 3.2518E-01 3.7246E-01
4.5744E-01 5.0139E-01 5.3209E-01 5.3597E-01 5.6459E-01 5.7050E-01
Non-SCF case, kpt 70 ( 0.30357 0.30357 0.00000), residuals and eigenvalues=
7.83E-16 8.85E-16 6.78E-16 3.57E-16 6.15E-16 2.40E-16 3.95E-16 4.86E-16
7.91E-16 4.17E-16 9.27E-16 9.33E-16 2.05E-16 1.52E-16 2.05E-16 4.73E-16
8.26E-16 3.74E-16 7.10E-16 3.03E-16 6.26E-16 2.50E-16 6.96E-16 2.88E-16
4.36E-16 5.87E-16 1.00E-15 7.73E-16 4.11E-10 2.17E-09
-2.1011E+00 -1.1527E+00 -1.1527E+00 -1.1517E+00 -9.6429E-01 -4.2226E-01
-3.9240E-01 -3.8239E-01 -3.0261E-01 -2.9622E-01 -2.9179E-01 5.3730E-02
7.4873E-02 7.7149E-02 1.0150E-01 1.2129E-01 1.5014E-01 1.6372E-01
1.6511E-01 2.0050E-01 3.0854E-01 3.1239E-01 3.2182E-01 3.7096E-01
4.5001E-01 4.9598E-01 5.2196E-01 5.3444E-01 5.6144E-01 5.6746E-01
Non-SCF case, kpt 71 ( 0.28571 0.28571 0.00000), residuals and eigenvalues=
7.70E-16 4.98E-16 2.88E-16 7.09E-16 8.99E-16 3.96E-16 3.22E-16 3.07E-16
6.40E-16 8.69E-16 5.98E-16 9.56E-16 2.39E-16 1.76E-16 3.46E-16 3.40E-16
4.66E-16 2.55E-16 4.88E-16 5.68E-16 9.01E-16 6.86E-16 7.92E-16 9.80E-16
5.76E-16 6.70E-16 8.16E-16 9.10E-16 8.10E-11 3.53E-09
-2.1011E+00 -1.1527E+00 -1.1526E+00 -1.1518E+00 -9.6440E-01 -4.2362E-01
-3.9189E-01 -3.8234E-01 -3.0291E-01 -2.9695E-01 -2.9201E-01 5.6254E-02
7.7172E-02 8.3801E-02 1.0116E-01 1.2370E-01 1.5012E-01 1.6591E-01
1.6652E-01 1.9751E-01 3.0500E-01 3.0903E-01 3.1829E-01 3.6935E-01
4.4219E-01 4.9065E-01 5.1203E-01 5.3181E-01 5.5836E-01 5.6437E-01
Non-SCF case, kpt 72 ( 0.26786 0.26786 0.00000), residuals and eigenvalues=
5.30E-16 4.27E-16 9.19E-16 5.85E-16 8.69E-16 4.19E-16 2.75E-16 2.83E-16
5.71E-16 8.40E-16 4.38E-16 9.55E-16 2.79E-16 6.35E-16 3.66E-16 5.26E-16
5.70E-16 5.14E-16 8.32E-16 6.38E-16 6.61E-16 6.96E-16 7.75E-16 9.21E-16
4.67E-16 7.70E-16 8.85E-16 7.41E-16 1.14E-10 4.35E-09
-2.1011E+00 -1.1526E+00 -1.1526E+00 -1.1518E+00 -9.6452E-01 -4.2480E-01
-3.9134E-01 -3.8245E-01 -3.0320E-01 -2.9771E-01 -2.9236E-01 5.9471E-02
8.0192E-02 9.0746E-02 1.0102E-01 1.2685E-01 1.5099E-01 1.6702E-01
1.6969E-01 1.9527E-01 3.0135E-01 3.0571E-01 3.1462E-01 3.6764E-01
4.3434E-01 4.8515E-01 5.0235E-01 5.2818E-01 5.5540E-01 5.6148E-01
Non-SCF case, kpt 73 ( 0.25000 0.25000 0.00000), residuals and eigenvalues=
9.36E-16 4.85E-16 3.90E-16 4.09E-16 3.70E-16 4.82E-16 5.28E-16 3.33E-16
8.59E-16 6.29E-16 2.60E-16 3.11E-16 4.00E-16 2.07E-16 3.74E-16 3.76E-16
2.72E-16 6.98E-16 3.19E-16 6.24E-16 9.27E-16 6.96E-16 9.84E-16 8.09E-16
2.98E-16 9.60E-16 7.43E-16 8.82E-16 1.50E-09 4.74E-10
-2.1011E+00 -1.1525E+00 -1.1525E+00 -1.1518E+00 -9.6463E-01 -4.2581E-01
-3.9078E-01 -3.8267E-01 -3.0349E-01 -2.9847E-01 -2.9284E-01 6.2847E-02
8.3212E-02 9.8485E-02 1.0096E-01 1.3019E-01 1.5343E-01 1.6849E-01
1.7349E-01 1.9348E-01 2.9773E-01 3.0219E-01 3.1087E-01 3.6590E-01
4.2638E-01 4.7951E-01 4.9296E-01 5.2384E-01 5.5267E-01 5.5859E-01
Non-SCF case, kpt 74 ( 0.23214 0.23214 0.00000), residuals and eigenvalues=
7.59E-16 8.48E-16 2.90E-16 3.67E-16 4.21E-16 3.21E-16 5.86E-16 4.53E-16
8.53E-16 9.83E-16 7.95E-16 1.54E-16 3.78E-16 3.10E-16 2.61E-16 4.80E-16
3.57E-16 5.55E-16 6.27E-16 4.25E-16 6.93E-16 8.76E-16 8.95E-16 8.69E-16
9.75E-16 9.24E-16 9.12E-16 7.96E-16 3.86E-10 1.45E-10
-2.1011E+00 -1.1524E+00 -1.1524E+00 -1.1518E+00 -9.6476E-01 -4.2668E-01
-3.9020E-01 -3.8300E-01 -3.0378E-01 -2.9927E-01 -2.9350E-01 6.6184E-02
8.5787E-02 1.0027E-01 1.0459E-01 1.3370E-01 1.5547E-01 1.6962E-01
1.7672E-01 1.9118E-01 2.9387E-01 2.9850E-01 3.0673E-01 3.6387E-01
4.1797E-01 4.7352E-01 4.8374E-01 5.1846E-01 5.4972E-01 5.5570E-01
Non-SCF case, kpt 75 ( 0.21429 0.21429 0.00000), residuals and eigenvalues=
8.25E-16 2.28E-16 9.76E-16 6.42E-16 3.23E-16 4.48E-16 5.55E-16 4.81E-16
9.43E-16 3.03E-16 7.10E-16 1.68E-16 3.92E-16 1.44E-16 1.73E-16 5.76E-16
3.07E-16 9.52E-16 4.32E-16 8.67E-16 8.31E-16 5.64E-16 6.13E-16 5.91E-16
5.21E-16 6.98E-16 7.39E-16 6.41E-16 1.37E-09 1.89E-11
-2.1011E+00 -1.1524E+00 -1.1523E+00 -1.1518E+00 -9.6488E-01 -4.2739E-01
-3.8962E-01 -3.8335E-01 -3.0406E-01 -3.0005E-01 -2.9432E-01 6.9786E-02
8.8540E-02 1.0028E-01 1.1185E-01 1.3735E-01 1.5835E-01 1.7102E-01
1.7996E-01 1.8992E-01 2.9003E-01 2.9466E-01 3.0262E-01 3.6180E-01
4.0974E-01 4.6762E-01 4.7510E-01 5.1279E-01 5.4727E-01 5.5289E-01
Non-SCF case, kpt 76 ( 0.19643 0.19643 0.00000), residuals and eigenvalues=
4.65E-16 6.71E-16 5.57E-16 7.75E-16 1.75E-16 6.24E-16 6.61E-16 4.66E-16
3.48E-16 9.81E-16 2.87E-16 3.06E-16 1.50E-16 9.60E-16 1.56E-16 7.73E-16
7.60E-16 3.75E-16 4.71E-16 3.85E-16 2.56E-16 8.88E-16 2.07E-16 4.39E-16
4.63E-16 3.89E-16 5.67E-16 6.78E-16 2.22E-07 3.22E-07
-2.1011E+00 -1.1523E+00 -1.1523E+00 -1.1518E+00 -9.6500E-01 -4.2797E-01
-3.8903E-01 -3.8373E-01 -3.0434E-01 -3.0083E-01 -2.9529E-01 7.3378E-02
9.0221E-02 1.0036E-01 1.1915E-01 1.4130E-01 1.6170E-01 1.7261E-01
1.8326E-01 1.8892E-01 2.8619E-01 2.9072E-01 2.9842E-01 3.5966E-01
4.0135E-01 4.6170E-01 4.6693E-01 5.0673E-01 5.4504E-01 5.5021E-01
Non-SCF case, kpt 77 ( 0.17857 0.17857 0.00000), residuals and eigenvalues=
5.64E-16 5.31E-16 3.24E-16 4.06E-16 3.85E-16 3.29E-16 3.00E-16 9.15E-16
8.19E-16 3.97E-16 8.93E-16 9.30E-16 1.49E-16 3.25E-16 4.83E-16 7.16E-16
8.22E-16 4.73E-16 4.71E-16 4.67E-16 5.94E-16 4.83E-16 6.50E-16 3.70E-16
6.32E-16 5.35E-16 6.07E-16 9.42E-16 1.49E-08 6.43E-07
-2.1011E+00 -1.1522E+00 -1.1522E+00 -1.1518E+00 -9.6512E-01 -4.2843E-01
-3.8846E-01 -3.8408E-01 -3.0460E-01 -3.0159E-01 -2.9638E-01 7.7055E-02
9.2466E-02 1.0046E-01 1.2670E-01 1.4513E-01 1.6698E-01 1.7367E-01
1.8649E-01 1.8916E-01 2.8239E-01 2.8668E-01 2.9418E-01 3.5749E-01
3.9324E-01 4.5581E-01 4.5921E-01 5.0061E-01 5.4301E-01 5.4762E-01
Non-SCF case, kpt 78 ( 0.16071 0.16071 0.00000), residuals and eigenvalues=
8.65E-16 9.94E-16 6.80E-16 5.76E-16 7.03E-16 3.56E-16 8.58E-16 4.71E-16
6.28E-16 4.67E-16 2.06E-16 1.61E-16 5.69E-16 5.41E-16 3.69E-16 4.49E-16
7.36E-16 5.79E-16 6.08E-16 4.03E-16 4.45E-16 5.81E-16 6.95E-16 6.06E-16
2.37E-16 2.98E-16 9.72E-16 7.90E-16 1.85E-08 1.07E-08
-2.1011E+00 -1.1522E+00 -1.1521E+00 -1.1518E+00 -9.6523E-01 -4.2880E-01
-3.8790E-01 -3.8440E-01 -3.0483E-01 -3.0232E-01 -2.9760E-01 8.1549E-02
9.4657E-02 1.0095E-01 1.3333E-01 1.4966E-01 1.7176E-01 1.7468E-01
1.8987E-01 1.9020E-01 2.7870E-01 2.8274E-01 2.8974E-01 3.5524E-01
3.8523E-01 4.5004E-01 4.5202E-01 4.9419E-01 5.4115E-01 5.4527E-01
Non-SCF case, kpt 79 ( 0.14286 0.14286 0.00000), residuals and eigenvalues=
7.78E-16 8.46E-16 3.20E-16 5.00E-16 6.24E-16 7.24E-16 4.83E-16 6.14E-16
6.05E-16 6.35E-16 5.60E-16 3.33E-16 5.14E-16 9.83E-16 6.82E-16 7.76E-16
2.40E-16 3.94E-16 6.81E-16 9.60E-16 5.70E-16 3.75E-16 2.30E-16 6.88E-16
9.73E-16 8.87E-16 5.09E-16 6.81E-16 1.80E-06 2.72E-08
-2.1011E+00 -1.1521E+00 -1.1521E+00 -1.1518E+00 -9.6534E-01 -4.2908E-01
-3.8738E-01 -3.8466E-01 -3.0506E-01 -3.0303E-01 -2.9890E-01 8.5103E-02
9.5935E-02 1.0107E-01 1.3989E-01 1.5348E-01 1.7421E-01 1.7621E-01
1.9108E-01 1.9286E-01 2.7509E-01 2.7866E-01 2.8521E-01 3.5295E-01
3.7731E-01 4.4434E-01 4.4541E-01 4.8781E-01 5.3957E-01 5.4300E-01
Non-SCF case, kpt 80 ( 0.12500 0.12500 0.00000), residuals and eigenvalues=
7.84E-16 3.64E-16 3.10E-16 9.82E-16 4.85E-16 2.00E-16 3.28E-16 3.45E-16
7.59E-16 5.72E-16 3.24E-16 1.90E-16 2.73E-16 8.10E-16 5.82E-16 5.83E-16
4.39E-16 4.34E-16 2.36E-16 8.48E-16 5.79E-16 3.37E-16 6.03E-16 6.84E-16
5.55E-16 9.64E-16 4.33E-16 6.72E-16 6.85E-07 1.36E-06
-2.1011E+00 -1.1520E+00 -1.1520E+00 -1.1518E+00 -9.6544E-01 -4.2929E-01
-3.8688E-01 -3.8486E-01 -3.0526E-01 -3.0367E-01 -3.0021E-01 8.8691E-02
9.7957E-02 1.0127E-01 1.4638E-01 1.5759E-01 1.7444E-01 1.8159E-01
1.9345E-01 1.9587E-01 2.7166E-01 2.7472E-01 2.8067E-01 3.5072E-01
3.7008E-01 4.3906E-01 4.3947E-01 4.8165E-01 5.3821E-01 5.4097E-01
Non-SCF case, kpt 81 ( 0.10714 0.10714 0.00000), residuals and eigenvalues=
5.35E-16 8.93E-16 3.99E-16 3.13E-16 8.84E-16 7.76E-16 2.85E-16 3.69E-16
3.09E-16 4.62E-16 4.12E-16 1.60E-16 6.72E-16 2.81E-16 6.91E-16 5.31E-16
2.17E-16 5.01E-16 6.73E-16 6.52E-16 7.80E-16 8.46E-16 6.49E-16 7.05E-16
5.52E-16 6.48E-16 6.29E-16 6.84E-16 1.70E-06 7.59E-06
-2.1011E+00 -1.1520E+00 -1.1520E+00 -1.1518E+00 -9.6553E-01 -4.2944E-01
-3.8644E-01 -3.8499E-01 -3.0545E-01 -3.0424E-01 -3.0150E-01 9.2012E-02
9.9104E-02 1.0203E-01 1.5327E-01 1.6121E-01 1.7441E-01 1.8683E-01
1.9614E-01 1.9860E-01 2.6845E-01 2.7089E-01 2.7622E-01 3.4859E-01
3.6330E-01 4.3420E-01 4.3423E-01 4.7581E-01 5.3704E-01 5.3930E-01
Non-SCF case, kpt 82 ( 0.08929 0.08929 0.00000), residuals and eigenvalues=
3.96E-16 3.91E-16 6.30E-16 7.49E-16 7.73E-16 7.40E-16 4.42E-16 3.49E-16
4.13E-16 6.46E-16 7.93E-16 6.05E-16 2.49E-16 4.29E-16 3.49E-16 6.64E-16
3.02E-16 7.38E-16 2.51E-16 4.73E-16 5.25E-16 3.18E-16 4.27E-16 3.41E-16
3.23E-16 9.31E-16 9.40E-16 5.95E-16 1.16E-06 8.08E-06
-2.1011E+00 -1.1519E+00 -1.1519E+00 -1.1518E+00 -9.6561E-01 -4.2955E-01
-3.8604E-01 -3.8507E-01 -3.0560E-01 -3.0475E-01 -3.0272E-01 9.4896E-02
1.0016E-01 1.0228E-01 1.5902E-01 1.6519E-01 1.7466E-01 1.9215E-01
1.9897E-01 2.0131E-01 2.6551E-01 2.6737E-01 2.7178E-01 3.4662E-01
3.5717E-01 4.2967E-01 4.2987E-01 4.7047E-01 5.3608E-01 5.3774E-01
Non-SCF case, kpt 83 ( 0.07143 0.07143 0.00000), residuals and eigenvalues=
4.85E-16 3.72E-16 8.76E-16 4.79E-16 8.89E-16 6.88E-16 3.93E-16 3.90E-16
4.37E-16 7.70E-16 7.24E-16 6.21E-16 2.91E-16 4.48E-16 6.15E-16 4.63E-16
2.65E-16 3.42E-16 6.13E-16 4.55E-16 4.85E-16 5.95E-16 5.96E-16 7.98E-16
6.66E-16 8.98E-16 2.62E-16 8.28E-16 8.36E-07 1.11E-05
-2.1011E+00 -1.1519E+00 -1.1519E+00 -1.1518E+00 -9.6568E-01 -4.2963E-01
-3.8570E-01 -3.8510E-01 -3.0573E-01 -3.0518E-01 -3.0381E-01 9.7381E-02
1.0083E-01 1.0239E-01 1.6396E-01 1.6822E-01 1.7457E-01 1.9696E-01
2.0166E-01 2.0352E-01 2.6290E-01 2.6417E-01 2.6754E-01 3.4485E-01
3.5181E-01 4.2589E-01 4.2612E-01 4.6581E-01 5.3529E-01 5.3674E-01
Non-SCF case, kpt 84 ( 0.05357 0.05357 0.00000), residuals and eigenvalues=
3.16E-16 2.99E-16 2.88E-16 2.58E-16 8.51E-16 4.25E-16 2.73E-16 8.53E-16
2.72E-16 2.62E-16 3.61E-16 4.04E-16 3.08E-16 4.71E-16 4.71E-16 8.43E-16
6.09E-16 7.67E-16 4.75E-16 7.09E-16 3.37E-16 7.17E-16 5.21E-16 3.75E-16
3.05E-16 4.46E-16 6.23E-16 9.37E-16 5.11E-06 2.73E-06
-2.1011E+00 -1.1519E+00 -1.1519E+00 -1.1518E+00 -9.6573E-01 -4.2968E-01
-3.8543E-01 -3.8510E-01 -3.0583E-01 -3.0552E-01 -3.0471E-01 9.9963E-02
1.0211E-01 1.0254E-01 1.6881E-01 1.7094E-01 1.7460E-01 2.0150E-01
2.0404E-01 2.0544E-01 2.6073E-01 2.6149E-01 2.6375E-01 3.4338E-01
3.4739E-01 4.2292E-01 4.2310E-01 4.6198E-01 5.3484E-01 5.3543E-01
Non-SCF case, kpt 85 ( 0.03571 0.03571 0.00000), residuals and eigenvalues=
9.58E-16 9.37E-16 4.71E-16 2.08E-16 8.52E-16 4.97E-16 8.32E-16 7.41E-16
2.48E-16 5.99E-16 3.15E-16 4.16E-16 2.71E-16 3.28E-16 2.12E-16 6.62E-16
2.54E-16 9.71E-16 5.13E-16 6.21E-16 7.88E-16 6.86E-16 3.32E-16 5.38E-16
6.95E-16 8.23E-16 8.96E-16 9.00E-16 4.09E-07 9.11E-07
-2.1011E+00 -1.1518E+00 -1.1518E+00 -1.1518E+00 -9.6577E-01 -4.2972E-01
-3.8523E-01 -3.8509E-01 -3.0591E-01 -3.0577E-01 -3.0540E-01 1.0145E-01
1.0243E-01 1.0261E-01 1.7192E-01 1.7289E-01 1.7456E-01 2.0497E-01
2.0591E-01 2.0686E-01 2.5909E-01 2.5943E-01 2.6058E-01 3.4227E-01
3.4408E-01 4.2077E-01 4.2086E-01 4.5913E-01 5.3438E-01 5.3466E-01
Non-SCF case, kpt 86 ( 0.01786 0.01786 0.00000), residuals and eigenvalues=
8.03E-16 7.01E-16 5.51E-16 2.51E-16 9.74E-16 6.08E-16 3.93E-16 6.39E-16
9.48E-16 6.16E-16 9.16E-16 5.10E-16 6.87E-16 2.82E-16 2.73E-16 4.30E-16
3.14E-16 2.84E-16 4.93E-16 4.20E-16 3.55E-16 9.66E-16 4.59E-16 6.99E-16
5.88E-16 5.66E-16 3.82E-16 9.98E-16 1.93E-08 7.33E-08
-2.1011E+00 -1.1518E+00 -1.1518E+00 -1.1518E+00 -9.6579E-01 -4.2973E-01
-3.8511E-01 -3.8508E-01 -3.0595E-01 -3.0592E-01 -3.0582E-01 1.0236E-01
1.0260E-01 1.0265E-01 1.7387E-01 1.7412E-01 1.7454E-01 2.0711E-01
2.0727E-01 2.0778E-01 2.5806E-01 2.5814E-01 2.5846E-01 3.4157E-01
3.4203E-01 4.1947E-01 4.1949E-01 4.5737E-01 5.3403E-01 5.3409E-01
Non-SCF case, kpt 87 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
6.96E-16 8.18E-16 1.89E-16 2.07E-16 6.44E-16 2.86E-16 5.71E-16 2.13E-16
1.96E-16 3.55E-16 4.99E-16 1.66E-16 4.71E-16 9.34E-16 7.88E-16 5.39E-16
2.63E-16 8.99E-16 3.18E-16 4.76E-16 2.00E-16 5.17E-16 2.96E-16 4.30E-16
6.67E-16 8.38E-16 4.62E-16 6.25E-16 4.92E-16 5.50E-16
-2.1011E+00 -1.1518E+00 -1.1518E+00 -1.1518E+00 -9.6580E-01 -4.2975E-01
-3.8507E-01 -3.8507E-01 -3.0598E-01 -3.0598E-01 -3.0598E-01 1.0266E-01
1.0266E-01 1.0266E-01 1.7454E-01 1.7454E-01 1.7454E-01 2.0697E-01
2.0697E-01 2.0697E-01 2.5770E-01 2.5770E-01 2.5770E-01 3.4133E-01
3.4133E-01 4.1903E-01 4.1903E-01 4.5677E-01 5.3389E-01 5.3389E-01
scprqt: WARNING -
nstep= 40 was not enough non-SCF iterations to converge;
maximum residual= 1.282E-15 exceeds tolwfr= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.2605000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.2605000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.2605000, ]
lattice_lengths: [ 7.26050, 7.26050, 7.26050, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8273624E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.282E-15, diffor: 0.000E+00, }
etotal : -1.51928525E+02
entropy : 0.00000000E+00
fermie : 2.85506715E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
***** Print of fatbands activated ******
Number of atom: natsph = 5
atoms are = 1 2 3 4 5
(fatbands are in eV and are given for each value of L)
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20000 11.28156602
2 2.20670 7.30899373
3 1.41465 4.59018910
4 1.41465 4.59018909
5 1.41465 4.59018910
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 5.992988567681726
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.52901 0.07215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.07215 0.02108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07746 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 ...
... only 12 components have been written...
Atom # 5
0.59758 -1.75345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.75345 5.20994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30242 0.00000 0.00000 0.88079 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372
0.00000 0.00000 0.87372 0.00000 0.00000 0.11628 0.00000 0.00000
0.00000 0.00000 0.00000 0.88079 0.00000 0.00000 0.08202 0.00000
0.00000 0.00000 0.00000 0.00000 0.87372 0.00000 0.00000 0.11628
Augmentation waves occupancies Rhoij:
Atom # 1
1.99247 -0.06313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.06313 1.04593 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82648 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 ...
... only 12 components have been written...
Atom # 5
1.97791 0.02387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02387 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.94314 0.00000 0.00000 0.05969 0.00000 0.00000
0.00000 0.00000 0.00000 1.96636 0.00000 0.00000 0.07003 0.00000
0.00000 0.00000 0.00000 0.00000 1.94314 0.00000 0.00000 0.05969
0.00000 0.00000 0.05969 0.00000 0.00000 0.00192 0.00000 0.00000
0.00000 0.00000 0.00000 0.07003 0.00000 0.00000 0.00265 0.00000
0.00000 0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00192
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
outkss: Not allowed options found !
Program does not stop but _KSS file will not be created...
outkss: see the log file for more information.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.890E-17; max= 12.822E-16
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.92104556148385 1.92104556148385 1.92104556148385
3 1.92104556148385 0.00000000000000 0.00000000000000
4 0.00000000000000 1.92104556148385 0.00000000000000
5 0.00000000000000 0.00000000000000 1.92104556148385
length scales= 7.260500000000 7.260500000000 7.260500000000 bohr
= 3.842091122968 3.842091122968 3.842091122968 angstroms
prteigrs : about to open file tucalc_crpa_1_MPI24o_DS2_EIG
Eigenvalues (hartree) for nkpt= 87 k points:
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.10109 -1.15249 -1.15246 -1.15246 -0.96414 -0.41814 -0.38620 -0.38620
-0.30437 -0.30437 -0.29017 0.05594 0.08419 0.08419 0.10360 0.10360
0.10389 0.18559 0.18559 0.19774 0.31202 0.31566 0.31566 0.42568
0.42568 0.50246 0.50246 0.51376 0.56237 0.56237
kpt# 2, nband= 30, wtk= 1.00000, kpt= 0.2361 0.2361 0.2361 (reduced coord)
-2.10110 -1.15243 -1.15240 -1.15240 -0.96427 -0.41995 -0.38643 -0.38643
-0.30392 -0.30392 -0.29019 0.05812 0.08637 0.08637 0.10725 0.10725
0.11021 0.18474 0.18474 0.19574 0.30833 0.31223 0.31223 0.41945
0.41945 0.49700 0.49700 0.51263 0.56192 0.56192
kpt# 3, nband= 30, wtk= 1.00000, kpt= 0.2222 0.2222 0.2222 (reduced coord)
-2.10110 -1.15238 -1.15235 -1.15235 -0.96440 -0.42159 -0.38660 -0.38660
-0.30358 -0.30358 -0.29050 0.06020 0.08838 0.08838 0.11060 0.11060
0.11655 0.18423 0.18423 0.19338 0.30458 0.30855 0.30855 0.41307
0.41307 0.49106 0.49106 0.51108 0.56102 0.56102
kpt# 4, nband= 30, wtk= 1.00000, kpt= 0.2083 0.2083 0.2083 (reduced coord)
-2.10111 -1.15233 -1.15229 -1.15229 -0.96453 -0.42304 -0.38670 -0.38670
-0.30334 -0.30334 -0.29106 0.06301 0.09041 0.09041 0.11484 0.11484
0.12416 0.18486 0.18486 0.19147 0.30098 0.30500 0.30500 0.40688
0.40688 0.48500 0.48500 0.50926 0.55985 0.55985
kpt# 5, nband= 30, wtk= 1.00000, kpt= 0.1944 0.1944 0.1944 (reduced coord)
-2.10111 -1.15228 -1.15224 -1.15224 -0.96466 -0.42433 -0.38675 -0.38675
-0.30323 -0.30323 -0.29185 0.06567 0.09162 0.09162 0.11914 0.11914
0.13202 0.18497 0.18497 0.18953 0.29728 0.30137 0.30137 0.40049
0.40049 0.47878 0.47878 0.50706 0.55805 0.55805
kpt# 6, nband= 30, wtk= 1.00000, kpt= 0.1806 0.1806 0.1806 (reduced coord)
-2.10112 -1.15223 -1.15219 -1.15219 -0.96479 -0.42545 -0.38674 -0.38674
-0.30321 -0.30321 -0.29284 0.06892 0.09332 0.09332 0.12369 0.12369
0.13891 0.18576 0.18576 0.18777 0.29347 0.29770 0.29770 0.39422
0.39422 0.47249 0.47249 0.50437 0.55612 0.55612
kpt# 7, nband= 30, wtk= 1.00000, kpt= 0.1667 0.1667 0.1667 (reduced coord)
-2.10112 -1.15217 -1.15214 -1.15214 -0.96492 -0.42640 -0.38668 -0.38668
-0.30328 -0.30328 -0.29398 0.07237 0.09487 0.09487 0.12845 0.12845
0.14772 0.18610 0.18725 0.18725 0.28997 0.29399 0.29399 0.38808
0.38808 0.46620 0.46620 0.50134 0.55396 0.55406
kpt# 8, nband= 30, wtk= 1.00000, kpt= 0.1528 0.1528 0.1528 (reduced coord)
-2.10112 -1.15212 -1.15210 -1.15210 -0.96504 -0.42720 -0.38659 -0.38659
-0.30344 -0.30344 -0.29527 0.07586 0.09544 0.09544 0.13250 0.13250
0.15426 0.18356 0.18845 0.18845 0.28618 0.29010 0.29010 0.38181
0.38181 0.45988 0.45988 0.49764 0.55127 0.55130
kpt# 9, nband= 30, wtk= 1.00000, kpt= 0.1389 0.1389 0.1389 (reduced coord)
-2.10113 -1.15208 -1.15206 -1.15206 -0.96516 -0.42786 -0.38646 -0.38646
-0.30366 -0.30366 -0.29663 0.07939 0.09664 0.09664 0.13743 0.13743
0.16110 0.18207 0.19029 0.19029 0.28251 0.28631 0.28631 0.37595
0.37595 0.45383 0.45383 0.49345 0.54887 0.54914
kpt# 10, nband= 30, wtk= 1.00000, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29802 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28265 0.28265 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54817
kpt# 11, nband= 30, wtk= 1.00000, kpt= 0.1111 0.1111 0.1111 (reduced coord)
-2.10113 -1.15199 -1.15198 -1.15198 -0.96537 -0.42881 -0.38611 -0.38611
-0.30425 -0.30425 -0.29942 0.08650 0.09830 0.09830 0.14764 0.14764
0.17449 0.17915 0.19311 0.19311 0.27546 0.27870 0.27870 0.36477
0.36477 0.44252 0.44252 0.48384 0.54411 0.54416
kpt# 12, nband= 30, wtk= 1.00000, kpt= 0.0972 0.0972 0.0972 (reduced coord)
-2.10114 -1.15195 -1.15194 -1.15194 -0.96547 -0.42912 -0.38592 -0.38592
-0.30456 -0.30456 -0.30075 0.09034 0.09999 0.09999 0.15279 0.15279
0.17837 0.18097 0.19564 0.19564 0.27219 0.27497 0.27497 0.35985
0.35985 0.43745 0.43745 0.47876 0.54159 0.54195
kpt# 13, nband= 30, wtk= 1.00000, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-2.10114 -1.15192 -1.15192 -1.15192 -0.96555 -0.42935 -0.38573 -0.38573
-0.30488 -0.30488 -0.30201 0.09327 0.10061 0.10061 0.15744 0.15744
0.17737 0.18693 0.19800 0.19800 0.26904 0.27130 0.27130 0.35532
0.35532 0.43283 0.43283 0.47376 0.53929 0.53993
kpt# 14, nband= 30, wtk= 1.00000, kpt= 0.0694 0.0694 0.0694 (reduced coord)
-2.10114 -1.15190 -1.15189 -1.15189 -0.96563 -0.42951 -0.38555 -0.38555
-0.30518 -0.30518 -0.30315 0.09587 0.10111 0.10111 0.16179 0.16179
0.17651 0.19244 0.20032 0.20032 0.26610 0.26781 0.26781 0.35129
0.35129 0.42878 0.42878 0.46907 0.53754 0.53815
kpt# 15, nband= 30, wtk= 1.00000, kpt= 0.0556 0.0556 0.0556 (reduced coord)
-2.10114 -1.15187 -1.15187 -1.15187 -0.96569 -0.42961 -0.38539 -0.38539
-0.30545 -0.30545 -0.30412 0.09832 0.10152 0.10152 0.16613 0.16613
0.17580 0.19756 0.20250 0.20250 0.26343 0.26462 0.26462 0.34784
0.34784 0.42537 0.42537 0.46492 0.53644 0.53667
kpt# 16, nband= 30, wtk= 1.00000, kpt= 0.0417 0.0417 0.0417 (reduced coord)
-2.10114 -1.15185 -1.15185 -1.15185 -0.96574 -0.42968 -0.38525 -0.38525
-0.30567 -0.30567 -0.30490 0.10031 0.10230 0.10230 0.16998 0.16998
0.17525 0.20208 0.20443 0.20443 0.26113 0.26183 0.26183 0.34506
0.34506 0.42264 0.42264 0.46148 0.53524 0.53548
kpt# 17, nband= 30, wtk= 1.00000, kpt= 0.0278 0.0278 0.0278 (reduced coord)
-2.10115 -1.15184 -1.15184 -1.15184 -0.96577 -0.42972 -0.38515 -0.38515
-0.30584 -0.30584 -0.30549 0.10161 0.10250 0.10250 0.17245 0.17245
0.17485 0.20530 0.20593 0.20593 0.25931 0.25962 0.25962 0.34301
0.34301 0.42065 0.42065 0.45891 0.53449 0.53461
kpt# 18, nband= 30, wtk= 1.00000, kpt= 0.0139 0.0139 0.0139 (reduced coord)
-2.10115 -1.15183 -1.15183 -1.15183 -0.96579 -0.42974 -0.38509 -0.38509
-0.30594 -0.30594 -0.30585 0.10240 0.10262 0.10262 0.17401 0.17401
0.17461 0.20691 0.20691 0.20737 0.25812 0.25819 0.25819 0.34176
0.34176 0.41944 0.41944 0.45731 0.53404 0.53408
kpt# 19, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.10115 -1.15183 -1.15183 -1.15183 -0.96580 -0.42975 -0.38507 -0.38507
-0.30598 -0.30598 -0.30598 0.10266 0.10266 0.10266 0.17454 0.17454
0.17454 0.20697 0.20697 0.20697 0.25770 0.25770 0.25770 0.34133
0.34133 0.41903 0.41903 0.45677 0.53389 0.53389
kpt# 20, nband= 30, wtk= 1.00000, kpt= 0.0250 0.0000 0.0000 (reduced coord)
-2.10115 -1.15184 -1.15183 -1.15183 -0.96579 -0.42974 -0.38513 -0.38506
-0.30596 -0.30596 -0.30579 0.10232 0.10265 0.10265 0.17412 0.17412
0.17430 0.20718 0.20723 0.20723 0.25772 0.25844 0.25844 0.34134
0.34224 0.41944 0.41950 0.45736 0.53394 0.53418
kpt# 21, nband= 30, wtk= 1.00000, kpt= 0.0500 0.0000 0.0000 (reduced coord)
-2.10115 -1.15186 -1.15183 -1.15183 -0.96577 -0.42972 -0.38528 -0.38503
-0.30592 -0.30592 -0.30527 0.10130 0.10261 0.10261 0.17291 0.17291
0.17360 0.20455 0.20642 0.20642 0.25781 0.26058 0.26058 0.34136
0.34486 0.42067 0.42089 0.45910 0.53395 0.53502
kpt# 22, nband= 30, wtk= 1.00000, kpt= 0.0750 0.0000 0.0000 (reduced coord)
-2.10114 -1.15191 -1.15183 -1.15183 -0.96573 -0.42972 -0.38551 -0.38498
-0.30584 -0.30584 -0.30443 0.09963 0.10254 0.10254 0.17096 0.17096
0.17247 0.20049 0.20526 0.20526 0.25794 0.26388 0.26388 0.34139
0.34893 0.42271 0.42315 0.46197 0.53394 0.53640
kpt# 23, nband= 30, wtk= 1.00000, kpt= 0.1000 0.0000 0.0000 (reduced coord)
-2.10114 -1.15197 -1.15182 -1.15182 -0.96568 -0.42973 -0.38578 -0.38491
-0.30575 -0.30575 -0.30330 0.09619 0.10242 0.10242 0.16823 0.16823
0.17095 0.19520 0.20386 0.20386 0.25813 0.26806 0.26806 0.34143
0.35412 0.42551 0.42624 0.46592 0.53318 0.53829
kpt# 24, nband= 30, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
-2.10114 -1.15205 -1.15182 -1.15182 -0.96562 -0.42979 -0.38602 -0.38482
-0.30563 -0.30563 -0.30195 0.09306 0.10211 0.10211 0.16448 0.16448
0.16790 0.18894 0.20238 0.20238 0.25836 0.27278 0.27278 0.34148
0.36002 0.42906 0.42998 0.47088 0.53267 0.54059
kpt# 25, nband= 30, wtk= 1.00000, kpt= 0.1500 0.0000 0.0000 (reduced coord)
-2.10114 -1.15213 -1.15182 -1.15182 -0.96554 -0.42992 -0.38618 -0.38472
-0.30549 -0.30549 -0.30040 0.08975 0.10197 0.10197 0.16104 0.16104
0.16578 0.18257 0.20105 0.20105 0.25863 0.27797 0.27797 0.34153
0.36644 0.43330 0.43443 0.47681 0.53212 0.54335
kpt# 26, nband= 30, wtk= 1.00000, kpt= 0.1750 0.0000 0.0000 (reduced coord)
-2.10114 -1.15223 -1.15181 -1.15181 -0.96546 -0.43013 -0.38623 -0.38460
-0.30532 -0.30532 -0.29871 0.08605 0.10183 0.10183 0.15740 0.15740
0.16347 0.17602 0.19976 0.19976 0.25894 0.28340 0.28340 0.34158
0.37308 0.43818 0.43940 0.48361 0.53151 0.54646
kpt# 27, nband= 30, wtk= 1.00000, kpt= 0.2000 0.0000 0.0000 (reduced coord)
-2.10113 -1.15234 -1.15181 -1.15181 -0.96536 -0.43044 -0.38613 -0.38448
-0.30515 -0.30515 -0.29696 0.08183 0.10163 0.10163 0.15346 0.15346
0.16011 0.16934 0.19853 0.19853 0.25927 0.28889 0.28889 0.34164
0.37968 0.44360 0.44467 0.49120 0.53087 0.54981
kpt# 28, nband= 30, wtk= 1.00000, kpt= 0.2250 0.0000 0.0000 (reduced coord)
-2.10113 -1.15243 -1.15180 -1.15180 -0.96527 -0.43086 -0.38585 -0.38435
-0.30495 -0.30495 -0.29513 0.07820 0.10170 0.10170 0.14983 0.14983
0.15965 0.16325 0.19834 0.19834 0.25962 0.29452 0.29452 0.34169
0.38650 0.44950 0.45082 0.49961 0.53021 0.55347
kpt# 29, nband= 30, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-2.10113 -1.15255 -1.15179 -1.15179 -0.96517 -0.43137 -0.38540 -0.38421
-0.30476 -0.30476 -0.29336 0.07392 0.10156 0.10156 0.14620 0.14620
0.15706 0.15716 0.19725 0.19725 0.25999 0.29991 0.29991 0.34174
0.39277 0.45574 0.45668 0.50860 0.52951 0.55718
kpt# 30, nband= 30, wtk= 1.00000, kpt= 0.2750 0.0000 0.0000 (reduced coord)
-2.10113 -1.15266 -1.15180 -1.15180 -0.96507 -0.43196 -0.38481 -0.38409
-0.30457 -0.30457 -0.29164 0.06905 0.10011 0.10011 0.14236 0.14236
0.15123 0.15431 0.19585 0.19585 0.26035 0.30494 0.30494 0.34178
0.39863 0.46216 0.46255 0.51816 0.52877 0.56077
kpt# 31, nband= 30, wtk= 1.00000, kpt= 0.3000 0.0000 0.0000 (reduced coord)
-2.10112 -1.15276 -1.15179 -1.15179 -0.96497 -0.43260 -0.38409 -0.38396
-0.30439 -0.30439 -0.29001 0.06585 0.10001 0.10001 0.13916 0.13916
0.14647 0.15194 0.19498 0.19498 0.26071 0.30981 0.30981 0.34182
0.40423 0.46832 0.46869 0.52808 0.52847 0.56444
kpt# 32, nband= 30, wtk= 1.00000, kpt= 0.3250 0.0000 0.0000 (reduced coord)
-2.10112 -1.15287 -1.15179 -1.15179 -0.96488 -0.43328 -0.38383 -0.38329
-0.30422 -0.30422 -0.28853 0.06170 0.09994 0.09994 0.13610 0.13610
0.13963 0.14975 0.19355 0.19355 0.26105 0.31422 0.31422 0.34186
0.40897 0.47385 0.47496 0.52742 0.53864 0.56784
kpt# 33, nband= 30, wtk= 1.00000, kpt= 0.3500 0.0000 0.0000 (reduced coord)
-2.10112 -1.15297 -1.15179 -1.15179 -0.96480 -0.43394 -0.38373 -0.38247
-0.30406 -0.30406 -0.28719 0.05767 0.09877 0.09877 0.13262 0.13262
0.13506 0.14700 0.19276 0.19276 0.26136 0.31798 0.31798 0.34188
0.41323 0.47870 0.48100 0.52676 0.54961 0.57070
kpt# 34, nband= 30, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
-2.10112 -1.15306 -1.15179 -1.15179 -0.96472 -0.43454 -0.38362 -0.38166
-0.30391 -0.30391 -0.28600 0.05482 0.09918 0.09918 0.13045 0.13045
0.13158 0.14667 0.19212 0.19212 0.26165 0.32159 0.32159 0.34191
0.41723 0.48396 0.48656 0.52622 0.56122 0.57381
kpt# 35, nband= 30, wtk= 1.00000, kpt= 0.4000 0.0000 0.0000 (reduced coord)
-2.10112 -1.15313 -1.15178 -1.15178 -0.96466 -0.43508 -0.38353 -0.38092
-0.30378 -0.30378 -0.28502 0.05201 0.09914 0.09914 0.12849 0.12849
0.12867 0.14520 0.19158 0.19158 0.26189 0.32456 0.32456 0.34193
0.42039 0.48795 0.49143 0.52575 0.57307 0.57626
kpt# 36, nband= 30, wtk= 1.00000, kpt= 0.4250 0.0000 0.0000 (reduced coord)
-2.10111 -1.15319 -1.15178 -1.15178 -0.96461 -0.43553 -0.38346 -0.38029
-0.30368 -0.30368 -0.28424 0.04976 0.09911 0.09911 0.12641 0.12694
0.12694 0.14405 0.19117 0.19117 0.26209 0.32693 0.32693 0.34195
0.42288 0.49121 0.49544 0.52538 0.57825 0.58063
kpt# 37, nband= 30, wtk= 1.00000, kpt= 0.4500 0.0000 0.0000 (reduced coord)
-2.10111 -1.15323 -1.15178 -1.15178 -0.96457 -0.43586 -0.38341 -0.37982
-0.30361 -0.30361 -0.28370 0.04769 0.09908 0.09908 0.12479 0.12583
0.12583 0.14206 0.19087 0.19087 0.26223 0.32864 0.32864 0.34196
0.42451 0.49305 0.49841 0.52510 0.57971 0.57984
kpt# 38, nband= 30, wtk= 1.00000, kpt= 0.4750 0.0000 0.0000 (reduced coord)
-2.10111 -1.15325 -1.15177 -1.15177 -0.96454 -0.43606 -0.38338 -0.37951
-0.30353 -0.30353 -0.28336 0.04735 0.09909 0.09909 0.12497 0.12586
0.12586 0.14154 0.19277 0.19277 0.26232 0.33000 0.33000 0.34198
0.42585 0.49453 0.50053 0.52493 0.58093 0.58096
kpt# 39, nband= 30, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.10111 -1.15326 -1.15177 -1.15177 -0.96453 -0.43613 -0.38337 -0.37941
-0.30352 -0.30352 -0.28323 0.04738 0.09909 0.09909 0.12563 0.12563
0.12571 0.14136 0.19277 0.19277 0.26235 0.33036 0.33036 0.34198
0.42642 0.49502 0.50159 0.52488 0.58123 0.58123
kpt# 40, nband= 30, wtk= 1.00000, kpt= 0.5000 0.0250 0.0000 (reduced coord)
-2.10111 -1.15326 -1.15178 -1.15177 -0.96453 -0.43600 -0.38335 -0.37952
-0.30350 -0.30345 -0.28330 0.04726 0.09893 0.09911 0.11900 0.12549
0.13055 0.14281 0.19099 0.19220 0.26299 0.33016 0.33035 0.34262
0.42671 0.49523 0.50192 0.52522 0.58007 0.58125
kpt# 41, nband= 30, wtk= 1.00000, kpt= 0.5000 0.0500 0.0000 (reduced coord)
-2.10111 -1.15326 -1.15181 -1.15177 -0.96452 -0.43560 -0.38331 -0.37986
-0.30346 -0.30322 -0.28351 0.04698 0.09842 0.09917 0.11179 0.12483
0.13339 0.14694 0.18760 0.18973 0.26484 0.32989 0.33019 0.34444
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kpt# 42, nband= 30, wtk= 1.00000, kpt= 0.5000 0.0750 0.0000 (reduced coord)
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== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
ecut 1.20000000E+01 Hartree
etotal1 -1.5192852508E+02
fcart1 -7.7885262060E-10 2.3459005200E-09 1.3312386897E-09
1.5324945216E-10 -6.7536457061E-10 -1.6032893015E-10
7.4779166437E-11 -9.5501859331E-10 -5.4846146700E-10
1.1488167626E-10 -2.3955671374E-10 -3.5251739876E-10
4.3594232575E-10 -4.7596064240E-10 -2.6993089380E-10
- fftalg 312
getden1 -1
getden2 1
iatsph2 1 2 3 4 5
iscf1 17
iscf2 -2
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc -1012
jdtset 1 2
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.36111111E-01 2.36111111E-01 2.36111111E-01
2.22222222E-01 2.22222222E-01 2.22222222E-01
2.08333333E-01 2.08333333E-01 2.08333333E-01
1.94444444E-01 1.94444444E-01 1.94444444E-01
1.80555556E-01 1.80555556E-01 1.80555556E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
1.52777778E-01 1.52777778E-01 1.52777778E-01
1.38888889E-01 1.38888889E-01 1.38888889E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
1.11111111E-01 1.11111111E-01 1.11111111E-01
9.72222222E-02 9.72222222E-02 9.72222222E-02
8.33333333E-02 8.33333333E-02 8.33333333E-02
6.94444444E-02 6.94444444E-02 6.94444444E-02
5.55555556E-02 5.55555556E-02 5.55555556E-02
4.16666667E-02 4.16666667E-02 4.16666667E-02
2.77777778E-02 2.77777778E-02 2.77777778E-02
1.38888889E-02 1.38888889E-02 1.38888889E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-02 0.00000000E+00 0.00000000E+00
5.00000000E-02 0.00000000E+00 0.00000000E+00
7.50000000E-02 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
1.75000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
2.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
2.75000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
3.25000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
4.25000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
4.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-02 0.00000000E+00
5.00000000E-01 5.00000000E-02 0.00000000E+00
5.00000000E-01 7.50000000E-02 0.00000000E+00
5.00000000E-01 1.00000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.50000000E-01 0.00000000E+00
5.00000000E-01 1.75000000E-01 0.00000000E+00
5.00000000E-01 2.00000000E-01 0.00000000E+00
5.00000000E-01 2.25000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.75000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 -4
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen1 2.90420000E+01
kptrlen2 3.00000000E+01
kssform1 1
kssform2 3
P mkmem1 2
P mkmem2 4
natom 5
natsph2 5
nband1 30
nband2 30
nbandkss1 0
nbandkss2 2
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 24 24 24
ngfftdg 30 30 30
nkpt1 32
nkpt2 87
nline 3
nnsclo 3
nstep 40
nsym 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.697678 1.359462 1.359462 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.697678 1.359462 1.359462 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.697678 1.359462 1.359462 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
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2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.697678 1.359462 1.359462 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000001 0.000001 0.000001 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000001 0.000001 0.000001 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000001 0.000001 0.000001 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000001 0.000001 0.000001 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000109 0.000062 0.000005 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.194028 0.000143 0.000118 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
pawecutdg 2.00000000E+01 Hartree
pawfatbnd1 0
pawfatbnd2 1
pawprtvol 3
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
strten1 2.0902550564E-03 2.0902550083E-03 2.0902549865E-03
-4.1622299150E-12 2.2404938896E-12 3.4820245466E-12
tolwfr 1.00000000E-15
tsmear 3.80017850E-03 Hartree
typat 1 2 3 3 3
useylm 1
wtk1 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
znucl 23.00000 38.00000 8.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [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
-
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