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ABINIT 9.7.5
ABI_PSPDIR found in environment, with value /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir
-instrng: 105 lines of input have been read from file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/BUILDS/develop_pyinv2/tests/Test_suite/tutoplugs_tz2_2_MPI4/tz2_2.abi
.Version 9.7.5 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu11.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Mon 4 Jul 2022.
- ( at 15h42 )
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 9.7.5
Build target : x86_64_linux_gnu11.2
Build date : 20220624
=== Compiler Suite ===
C compiler : gnu11.2
C++ compiler : gnu11.2
Fortran compiler : gnu11.2
CFLAGS : -g -O2 -I/cm/shared/sw/nix/store/ni33b814mwvgjn3l3a1pasd8kd65v0bx-h ...
CXXFLAGS : -std=gnu++17 -fconcepts -fno-implicit-templates
FCFLAGS : -g -ffree-line-length-none -fallow-argument-mismatch -I/mnt/hom ...
FC_LDFLAGS :
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon
=== Multicore ===
Parallel build : yes
Parallel I/O : yes
openMP support :
GPU support :
=== Connectors / Fallbacks ===
LINALG flavor : mkl
FFT flavor : dfti
HDF5 : yes
NetCDF : yes
NetCDF Fortran : yes
LibXC : yes
Wannier90 : yes
=== Experimental features ===
Exports :
GW double-precision :
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -mtune=native -march=native
Optimizations for 43_ptgroups:
-O0
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_GNU CXX_GNU FC_GNU
HAVE_DFTI HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC
HAVE_FC_BACKTRACE HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE
HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT
HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV
HAVE_FC_IEEE_ARITHMETIC HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_INT_QUAD
HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008
HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_ON_THE_FLY_SHAPE
HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_SHIFTLR
HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FORTRAN2003
HAVE_HDF5 HAVE_LIBPAW_ABINIT HAVE_LIBTETRA_ABINIT
HAVE_LIBXC HAVE_LINALG_AXPBY HAVE_LINALG_GEMM3M
HAVE_LINALG_GEMMT HAVE_LINALG_MKL_IMATCOPY HAVE_LINALG_MKL_OMATADD
HAVE_LINALG_MKL_OMATCOPY HAVE_LINALG_MKL_THREADS HAVE_LINALG_SCALAPACK
HAVE_MPI HAVE_MPI2 HAVE_MPI_IALLGATHER
HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV
HAVE_MPI_IBCAST HAVE_MPI_IGATHERV HAVE_MPI_INTEGER16
HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NETCDF
HAVE_NETCDF_FORTRAN HAVE_NUMPY HAVE_OS_LINUX
HAVE_PYTHON_INVOCATION HAVE_TIMER_ABINIT HAVE_WANNIER90
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/BUILDS/develop_pyinv2/tests/Test_suite/tutoplugs_tz2_2_MPI4/tz2_2.abi
- output file -> tz2_2_MPI4.abo
- root for input files -> tz2_2_MPI4i
- root for output files -> tz2_2_MPI4o
ABI_PSPDIR found in environment, with value /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir
-instrng: 105 lines of input have been read from file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/BUILDS/develop_pyinv2/tests/Test_suite/tutoplugs_tz2_2_MPI4/tz2_2.abi
For atom type 1, psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/Bi.psp8
For atom type 2, psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/Te.psp8
For atom type 3, psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/I.psp8
read the values zionpsp= 15.0 , pspcod= 8 , lmax= 2
read the values zionpsp= 16.0 , pspcod= 8 , lmax= 2
read the values zionpsp= 7.0 , pspcod= 8 , lmax= 2
inpspheads: deduce mpsang = 3, n1xccc = 2501.
=======================================================
invars1m : enter jdtset= 11
symlatt: the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
--- !COMMENT
src_file: m_ingeo.F90
src_line: 900
message: |
The tolerance on symmetries = 1.000E-05 is bigger than 1.0e-8.
In order to avoid spurious effects, the atomic coordinates have been
symmetrized before storing them in the dataset internal variable.
So, do not be surprised by the fact that your input variables (xcart, xred, ...)
do not correspond exactly to the ones echoed by ABINIT, the latter being used to do the calculations.
This is not a problem per se.
Still, in order to avoid this symmetrization (e.g. for specific debugging/development), decrease tolsym to 1.0e-8 or lower,
or (much preferred) use input primitive vectors that are accurate to better than 1.0e-8.
This message will only be printed once, even if there are other datasets where tolsym is bigger than 1.0e-8.
...
symlatt: the Bravais lattice is hP (primitive hexagonal)
symlatt: the Bravais lattice is hP (primitive hexagonal)
symspgr: spgroup= 156 P3 m 1 (=C3v^1)
symspgr: optical characteristics = uniaxial
Optical axis (in reduced coordinates, real space ) : 0 0 1
=======================================================
invars1m : enter jdtset= 12
symlatt: the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
symlatt: the Bravais lattice is hP (primitive hexagonal)
symlatt: the Bravais lattice is hP (primitive hexagonal)
symspgr: spgroup= 156 P3 m 1 (=C3v^1)
symspgr: optical characteristics = uniaxial
Optical axis (in reduced coordinates, real space ) : 0 0 1
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2708029 4.1978000 0.0000000 G(1)= 0.0687682 0.1191100 0.0000000
R(2)= -7.2708029 4.1978000 0.0000000 G(2)= -0.0687682 0.1191100 0.0000000
R(3)= 0.0000000 0.0000000 13.7627000 G(3)= 0.0000000 0.0000000 0.0726602
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
6.8768196339792920E-002 7.9406673336827216E-002 3.6330080580118725E-002 7.9406673336827216E-002 6.8768196339792920E-002 7.7774929011772354E-002 3.6330080580118725E-002
mknormpath : total number of points on the path: 62
Number of divisions for each segment of the normalized path:
0.50000 0.00000 0.00000 ==> 0.00000 0.00000 0.00000 ( ndiv: 9 )
0.00000 0.00000 0.00000 ==> 0.33333 0.33333 0.00000 ( ndiv: 11 )
0.33333 0.33333 0.00000 ==> 0.33333 0.33333 0.50000 ( ndiv: 5 )
0.33333 0.33333 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv: 11 )
0.00000 0.00000 0.50000 ==> 0.50000 0.00000 0.50000 ( ndiv: 9 )
0.50000 0.00000 0.50000 ==> 1.00000 0.00000 0.00000 ( ndiv: 11 )
1.00000 0.00000 0.00000 ==> 1.00000 0.00000 0.50000 ( ndiv: 5 )
=======================================================
invars1m : enter jdtset= 13
symlatt: the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
symlatt: the Bravais lattice is hP (primitive hexagonal)
symlatt: the Bravais lattice is hP (primitive hexagonal)
symspgr: spgroup= 156 P3 m 1 (=C3v^1)
symspgr: optical characteristics = uniaxial
Optical axis (in reduced coordinates, real space ) : 0 0 1
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2708029 4.1978000 0.0000000 G(1)= 0.0687682 0.1191100 0.0000000
R(2)= -7.2708029 4.1978000 0.0000000 G(2)= -0.0687682 0.1191100 0.0000000
R(3)= 0.0000000 0.0000000 13.7627000 G(3)= 0.0000000 0.0000000 0.0726602
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
3.9703336668413608E-002 3.4384098169896460E-002
mknormpath : total number of points on the path: 33
Number of divisions for each segment of the normalized path:
0.16667 0.16667 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv: 17 )
0.00000 0.00000 0.50000 ==> 0.25000 0.00000 0.50000 ( ndiv: 15 )
=======================================================
invars1m : enter jdtset= 21
symlatt: the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
symlatt: the Bravais lattice is hP (primitive hexagonal)
symlatt: the Bravais lattice is hP (primitive hexagonal)
symspgr: spgroup= 156 P3 m 1 (=C3v^1)
symspgr: optical characteristics = uniaxial
Optical axis (in reduced coordinates, real space ) : 0 0 1
=======================================================
invars1m : enter jdtset= 22
symlatt: the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
symlatt: the Bravais lattice is hP (primitive hexagonal)
symlatt: the Bravais lattice is hP (primitive hexagonal)
symspgr: spgroup= 156 P3 m 1 (=C3v^1)
symspgr: optical characteristics = uniaxial
Optical axis (in reduced coordinates, real space ) : 0 0 1
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.9288094 4.0003500 0.0000000 G(1)= 0.0721625 0.1249891 0.0000000
R(2)= -6.9288094 4.0003500 0.0000000 G(2)= -0.0721625 0.1249891 0.0000000
R(3)= 0.0000000 0.0000000 12.3580000 G(3)= 0.0000000 0.0000000 0.0809192
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
7.2162469432720325E-002 8.3326042304631670E-002 4.0459621297944649E-002 8.3326042304631670E-002 7.2162469432720325E-002 8.2730906861954515E-002 4.0459621297944649E-002
mknormpath : total number of points on the path: 59
Number of divisions for each segment of the normalized path:
0.50000 0.00000 0.00000 ==> 0.00000 0.00000 0.00000 ( ndiv: 9 )
0.00000 0.00000 0.00000 ==> 0.33333 0.33333 0.00000 ( ndiv: 10 )
0.33333 0.33333 0.00000 ==> 0.33333 0.33333 0.50000 ( ndiv: 5 )
0.33333 0.33333 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv: 10 )
0.00000 0.00000 0.50000 ==> 0.50000 0.00000 0.50000 ( ndiv: 9 )
0.50000 0.00000 0.50000 ==> 1.00000 0.00000 0.00000 ( ndiv: 10 )
1.00000 0.00000 0.00000 ==> 1.00000 0.00000 0.50000 ( ndiv: 5 )
=======================================================
invars1m : enter jdtset= 23
symlatt: the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
symlatt: the Bravais lattice is hP (primitive hexagonal)
symlatt: the Bravais lattice is hP (primitive hexagonal)
symspgr: spgroup= 156 P3 m 1 (=C3v^1)
symspgr: optical characteristics = uniaxial
Optical axis (in reduced coordinates, real space ) : 0 0 1
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.9288094 4.0003500 0.0000000 G(1)= 0.0721625 0.1249891 0.0000000
R(2)= -6.9288094 4.0003500 0.0000000 G(2)= -0.0721625 0.1249891 0.0000000
R(3)= 0.0000000 0.0000000 12.3580000 G(3)= 0.0000000 0.0000000 0.0809192
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
4.1663021152315835E-002 3.6081234716360162E-002
mknormpath : total number of points on the path: 33
Number of divisions for each segment of the normalized path:
0.16667 0.16667 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv: 17 )
0.00000 0.00000 0.50000 ==> 0.25000 0.00000 0.50000 ( ndiv: 15 )
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2708029 4.1978000 0.0000000 G(1)= 0.0687682 0.1191100 0.0000000
R(2)= -7.2708029 4.1978000 0.0000000 G(2)= -0.0687682 0.1191100 0.0000000
R(3)= 0.0000000 0.0000000 13.7627000 G(3)= 0.0000000 0.0000000 0.0726602
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
6.8768196339792920E-002 7.9406673336827216E-002 3.6330080580118725E-002 7.9406673336827216E-002 6.8768196339792920E-002 7.7774929011772354E-002 3.6330080580118725E-002
mknormpath : total number of points on the path: 62
Number of divisions for each segment of the normalized path:
0.50000 0.00000 0.00000 ==> 0.00000 0.00000 0.00000 ( ndiv: 9 )
0.00000 0.00000 0.00000 ==> 0.33333 0.33333 0.00000 ( ndiv: 11 )
0.33333 0.33333 0.00000 ==> 0.33333 0.33333 0.50000 ( ndiv: 5 )
0.33333 0.33333 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv: 11 )
0.00000 0.00000 0.50000 ==> 0.50000 0.00000 0.50000 ( ndiv: 9 )
0.50000 0.00000 0.50000 ==> 1.00000 0.00000 0.00000 ( ndiv: 11 )
1.00000 0.00000 0.00000 ==> 1.00000 0.00000 0.50000 ( ndiv: 5 )
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2708029 4.1978000 0.0000000 G(1)= 0.0687682 0.1191100 0.0000000
R(2)= -7.2708029 4.1978000 0.0000000 G(2)= -0.0687682 0.1191100 0.0000000
R(3)= 0.0000000 0.0000000 13.7627000 G(3)= 0.0000000 0.0000000 0.0726602
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
3.9703336668413608E-002 3.4384098169896460E-002
mknormpath : total number of points on the path: 33
Number of divisions for each segment of the normalized path:
0.16667 0.16667 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv: 17 )
0.00000 0.00000 0.50000 ==> 0.25000 0.00000 0.50000 ( ndiv: 15 )
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.9288094 4.0003500 0.0000000 G(1)= 0.0721625 0.1249891 0.0000000
R(2)= -6.9288094 4.0003500 0.0000000 G(2)= -0.0721625 0.1249891 0.0000000
R(3)= 0.0000000 0.0000000 12.3580000 G(3)= 0.0000000 0.0000000 0.0809192
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
7.2162469432720325E-002 8.3326042304631670E-002 4.0459621297944649E-002 8.3326042304631670E-002 7.2162469432720325E-002 8.2730906861954515E-002 4.0459621297944649E-002
mknormpath : total number of points on the path: 59
Number of divisions for each segment of the normalized path:
0.50000 0.00000 0.00000 ==> 0.00000 0.00000 0.00000 ( ndiv: 9 )
0.00000 0.00000 0.00000 ==> 0.33333 0.33333 0.00000 ( ndiv: 10 )
0.33333 0.33333 0.00000 ==> 0.33333 0.33333 0.50000 ( ndiv: 5 )
0.33333 0.33333 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv: 10 )
0.00000 0.00000 0.50000 ==> 0.50000 0.00000 0.50000 ( ndiv: 9 )
0.50000 0.00000 0.50000 ==> 1.00000 0.00000 0.00000 ( ndiv: 10 )
1.00000 0.00000 0.00000 ==> 1.00000 0.00000 0.50000 ( ndiv: 5 )
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.9288094 4.0003500 0.0000000 G(1)= 0.0721625 0.1249891 0.0000000
R(2)= -6.9288094 4.0003500 0.0000000 G(2)= -0.0721625 0.1249891 0.0000000
R(3)= 0.0000000 0.0000000 12.3580000 G(3)= 0.0000000 0.0000000 0.0809192
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
4.1663021152315835E-002 3.6081234716360162E-002
mknormpath : total number of points on the path: 33
Number of divisions for each segment of the normalized path:
0.16667 0.16667 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv: 17 )
0.00000 0.00000 0.50000 ==> 0.25000 0.00000 0.50000 ( ndiv: 15 )
getmpw sequential formula gave: 2331
====================================================================================================
Searching for all possible proc distributions for this input with #CPUs<=4:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| np_spkpt| npspinor| npfft| npband| bandpp| #MPI(proc)| WEIGHT|
| 1<< 4| 1<< 2| 1<< 4| 1<< 4| 1<< 40| 1<< 4| <= 4|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| 4| 1| 1| 1| 1| 4| 3.771|
| 2| 2| 1| 1| 1| 4| 3.747|
| 2| 1| 1| 2| 20| 4| 3.501|
| 2| 1| 1| 2| 10| 4| 3.482|
| 2| 1| 1| 2| 4| 4| 3.424|
| 1| 2| 1| 2| 20| 4| 3.354|
| 1| 2| 1| 2| 10| 4| 3.335|
| 2| 1| 1| 2| 2| 4| 3.328|
| 1| 2| 1| 2| 4| 4| 3.277|
| 1| 2| 1| 2| 2| 4| 3.181|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Only the best possible choices for nproc are printed...
>>> Possible (best) choices for the number of bands (nband) are:
with: np_spkpt=4 npspinor=1 npfft=1
nband= 39 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 41 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 40 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
>>> The present nband value ( 40) seems to be a good choice!
====================================================================================================
--- !WARNING
src_file: m_mpinfo.F90
src_line: 2502
message: |
nkpt*nsppol (30) is not a multiple of nproc_spkpt (4)
The k-point parallelisation is inefficient. (Ignore this warning if this is not a GS run)
...
For input ecut= 1.500000E+01 best grid ngfft= 30 30 48
max ecut= 1.500669E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 48
Augmented FFT divisions ................... 31 31 48
FFT algorithm ............................. 512
FFT cache size ............................ 16
getmpw: optimal value of mpw= 2358
getmpw sequential formula gave: 2331
====================================================================================================
Searching for all possible proc distributions for this input with #CPUs<=4:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| np_spkpt| npspinor| npfft| npband| bandpp| #MPI(proc)| WEIGHT|
| 1<< 4| 1<< 2| 1<< 4| 1<< 4| 1<< 50| 1<< 4| <= 4|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| 4| 1| 1| 1| 1| 4| 3.840|
| 2| 2| 1| 1| 1| 4| 3.747|
| 2| 1| 1| 2| 1| 4| 3.135|
| 2| 1| 2| 1| 50| 4| 3.075|
| 2| 1| 2| 1| 10| 4| 3.041|
| 1| 2| 1| 2| 1| 4| 2.988|
| 1| 2| 2| 1| 50| 4| 2.928|
| 3| 1| 1| 1| 1| 3| 2.917|
| 1| 2| 2| 1| 10| 4| 2.895|
| 2| 1| 2| 1| 2| 4| 2.872|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Only the best possible choices for nproc are printed...
>>> Possible (best) choices for the number of bands (nband) are:
with: np_spkpt=4 npspinor=1 npfft=1
nband= 49 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 51 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 50 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
>>> The present nband value ( 50) seems to be a good choice!
====================================================================================================
--- !WARNING
src_file: m_mpinfo.F90
src_line: 2502
message: |
nkpt*nsppol (62) is not a multiple of nproc_spkpt (4)
The k-point parallelisation is inefficient. (Ignore this warning if this is not a GS run)
...
For input ecut= 1.500000E+01 best grid ngfft= 30 30 48
max ecut= 1.500669E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 48
Augmented FFT divisions ................... 31 31 48
FFT algorithm ............................. 512
FFT cache size ............................ 16
getmpw: optimal value of mpw= 2372
getmpw sequential formula gave: 2331
====================================================================================================
Searching for all possible proc distributions for this input with #CPUs<=4:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| np_spkpt| npspinor| npfft| npband| bandpp| #MPI(proc)| WEIGHT|
| 1<< 4| 1<< 2| 1<< 4| 1<< 4| 1<< 50| 1<< 4| <= 4|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| 4| 1| 1| 1| 1| 4| 3.726|
| 2| 2| 1| 1| 1| 4| 3.709|
| 2| 1| 1| 2| 1| 4| 3.097|
| 2| 1| 2| 1| 50| 4| 3.037|
| 2| 1| 2| 1| 10| 4| 3.004|
| 1| 2| 1| 2| 1| 4| 2.988|
| 3| 1| 1| 1| 1| 3| 2.940|
| 1| 2| 2| 1| 50| 4| 2.928|
| 1| 2| 2| 1| 10| 4| 2.895|
| 2| 1| 2| 1| 2| 4| 2.834|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Only the best possible choices for nproc are printed...
>>> Possible (best) choices for the number of bands (nband) are:
with: np_spkpt=4 npspinor=1 npfft=1
nband= 49 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 51 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 50 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
>>> The present nband value ( 50) seems to be a good choice!
====================================================================================================
--- !WARNING
src_file: m_mpinfo.F90
src_line: 2502
message: |
nkpt*nsppol (33) is not a multiple of nproc_spkpt (4)
The k-point parallelisation is inefficient. (Ignore this warning if this is not a GS run)
...
For input ecut= 1.500000E+01 best grid ngfft= 30 30 48
max ecut= 1.500669E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 48
Augmented FFT divisions ................... 31 31 48
FFT algorithm ............................. 512
FFT cache size ............................ 16
getmpw: optimal value of mpw= 2372
getmpw sequential formula gave: 1901
====================================================================================================
Searching for all possible proc distributions for this input with #CPUs<=4:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| np_spkpt| npspinor| npfft| npband| bandpp| #MPI(proc)| WEIGHT|
| 1<< 4| 1<< 2| 1<< 4| 1<< 4| 1<< 40| 1<< 4| <= 4|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| 4| 1| 1| 1| 1| 4| 3.771|
| 2| 2| 1| 1| 1| 4| 3.747|
| 2| 1| 1| 2| 20| 4| 3.501|
| 2| 1| 1| 2| 10| 4| 3.481|
| 2| 1| 1| 2| 4| 4| 3.424|
| 1| 2| 1| 2| 20| 4| 3.354|
| 1| 2| 1| 2| 10| 4| 3.335|
| 2| 1| 1| 2| 2| 4| 3.328|
| 1| 2| 1| 2| 4| 4| 3.277|
| 1| 2| 1| 2| 2| 4| 3.181|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Only the best possible choices for nproc are printed...
>>> Possible (best) choices for the number of bands (nband) are:
with: np_spkpt=4 npspinor=1 npfft=1
nband= 39 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 41 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 40 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
>>> The present nband value ( 40) seems to be a good choice!
====================================================================================================
--- !WARNING
src_file: m_mpinfo.F90
src_line: 2502
message: |
nkpt*nsppol (30) is not a multiple of nproc_spkpt (4)
The k-point parallelisation is inefficient. (Ignore this warning if this is not a GS run)
...
For input ecut= 1.500000E+01 best grid ngfft= 30 30 45
max ecut= 1.563935E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 45
Augmented FFT divisions ................... 31 31 45
FFT algorithm ............................. 512
FFT cache size ............................ 16
getmpw: optimal value of mpw= 1920
getmpw sequential formula gave: 1901
====================================================================================================
Searching for all possible proc distributions for this input with #CPUs<=4:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| np_spkpt| npspinor| npfft| npband| bandpp| #MPI(proc)| WEIGHT|
| 1<< 4| 1<< 2| 1<< 4| 1<< 4| 1<< 50| 1<< 4| <= 4|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| 4| 1| 1| 1| 1| 4| 3.872|
| 2| 2| 1| 1| 1| 4| 3.725|
| 2| 1| 1| 2| 1| 4| 3.114|
| 2| 1| 2| 1| 50| 4| 3.054|
| 2| 1| 2| 1| 10| 4| 3.020|
| 1| 2| 1| 2| 1| 4| 2.988|
| 1| 2| 2| 1| 50| 4| 2.928|
| 3| 1| 1| 1| 1| 3| 2.916|
| 1| 2| 2| 1| 10| 4| 2.894|
| 2| 1| 2| 1| 2| 4| 2.850|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Only the best possible choices for nproc are printed...
>>> Possible (best) choices for the number of bands (nband) are:
with: np_spkpt=4 npspinor=1 npfft=1
nband= 49 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 51 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 50 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
>>> The present nband value ( 50) seems to be a good choice!
====================================================================================================
--- !WARNING
src_file: m_mpinfo.F90
src_line: 2502
message: |
nkpt*nsppol (59) is not a multiple of nproc_spkpt (4)
The k-point parallelisation is inefficient. (Ignore this warning if this is not a GS run)
...
For input ecut= 1.500000E+01 best grid ngfft= 30 30 45
max ecut= 1.563935E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 45
Augmented FFT divisions ................... 31 31 45
FFT algorithm ............................. 512
FFT cache size ............................ 16
getmpw: optimal value of mpw= 1920
getmpw sequential formula gave: 1901
====================================================================================================
Searching for all possible proc distributions for this input with #CPUs<=4:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| np_spkpt| npspinor| npfft| npband| bandpp| #MPI(proc)| WEIGHT|
| 1<< 4| 1<< 2| 1<< 4| 1<< 4| 1<< 50| 1<< 4| <= 4|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
| 4| 1| 1| 1| 1| 4| 3.726|
| 2| 2| 1| 1| 1| 4| 3.709|
| 2| 1| 1| 2| 1| 4| 3.097|
| 2| 1| 2| 1| 50| 4| 3.037|
| 2| 1| 2| 1| 10| 4| 3.004|
| 1| 2| 1| 2| 1| 4| 2.988|
| 3| 1| 1| 1| 1| 3| 2.940|
| 1| 2| 2| 1| 50| 4| 2.928|
| 1| 2| 2| 1| 10| 4| 2.894|
| 2| 1| 2| 1| 2| 4| 2.834|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Only the best possible choices for nproc are printed...
>>> Possible (best) choices for the number of bands (nband) are:
with: np_spkpt=4 npspinor=1 npfft=1
nband= 49 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 51 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
nband= 50 using 4 CPUs = 4 MPI x 1 threads (npband= 1)
>>> The present nband value ( 50) seems to be a good choice!
====================================================================================================
--- !WARNING
src_file: m_mpinfo.F90
src_line: 2502
message: |
nkpt*nsppol (33) is not a multiple of nproc_spkpt (4)
The k-point parallelisation is inefficient. (Ignore this warning if this is not a GS run)
...
For input ecut= 1.500000E+01 best grid ngfft= 30 30 45
max ecut= 1.563935E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 45
Augmented FFT divisions ................... 31 31 45
FFT algorithm ............................. 512
FFT cache size ............................ 16
getmpw: optimal value of mpw= 1910
DATASET 11 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
memory: analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
lnmax = 18 mgfft = 48 mpssoang = 5 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 2
- mband = 40 mffmem = 1 mkmem = 8
mpw = 2358 nfft = 43200 nkpt = 30
================================================================================
P This job should need less than 43.657 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 43.178 Mbytes ; DEN or POT disk file : 0.332 Mbytes.
================================================================================
Biggest array : cg(disk), with 11.5157 MBytes.
memana : allocated an array of 11.516 Mbytes, for testing purposes.
memana: allocated 43.657Mbytes, for testing purposes.
The job will continue.
DATASET 12 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
memory: analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 18 mgfft = 48 mpssoang = 5 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 2
- mband = 50 mffmem = 1 mkmem = 16
mpw = 2372 nfft = 43200 nkpt = 62
================================================================================
P This job should need less than 73.854 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 112.203 Mbytes ; DEN or POT disk file : 0.332 Mbytes.
================================================================================
Biggest array : cg(disk), with 28.9571 MBytes.
memana : allocated an array of 28.957 Mbytes, for testing purposes.
memana: allocated 73.854Mbytes, for testing purposes.
The job will continue.
DATASET 13 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
memory: analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 18 mgfft = 48 mpssoang = 5 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 2
- mband = 50 mffmem = 1 mkmem = 9
mpw = 2372 nfft = 43200 nkpt = 33
================================================================================
P This job should need less than 48.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 59.722 Mbytes ; DEN or POT disk file : 0.332 Mbytes.
================================================================================
Biggest array : cg(disk), with 16.2892 MBytes.
memana : allocated an array of 16.289 Mbytes, for testing purposes.
memana: allocated 48.074Mbytes, for testing purposes.
The job will continue.
DATASET 21 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
memory: analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
lnmax = 18 mgfft = 45 mpssoang = 5 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 2
- mband = 40 mffmem = 1 mkmem = 8
mpw = 1920 nfft = 40500 nkpt = 30
================================================================================
P This job should need less than 37.997 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 35.158 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================
Biggest array : cg(disk), with 9.3770 MBytes.
memana : allocated an array of 9.377 Mbytes, for testing purposes.
memana: allocated 37.997Mbytes, for testing purposes.
The job will continue.
DATASET 22 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
memory: analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 18 mgfft = 45 mpssoang = 5 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 2
- mband = 50 mffmem = 1 mkmem = 15
mpw = 1920 nfft = 40500 nkpt = 59
================================================================================
P This job should need less than 58.732 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 86.428 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================
Biggest array : cg(disk), with 21.9747 MBytes.
memana : allocated an array of 21.975 Mbytes, for testing purposes.
memana: allocated 58.732Mbytes, for testing purposes.
The job will continue.
DATASET 23 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
memory: analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 18 mgfft = 45 mpssoang = 5 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 2
- mband = 50 mffmem = 1 mkmem = 9
mpw = 1910 nfft = 40500 nkpt = 33
================================================================================
P This job should need less than 40.646 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 48.090 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================
Biggest array : cg(disk), with 13.1169 MBytes.
memana : allocated an array of 13.117 Mbytes, for testing purposes.
memana: allocated 40.646Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
These variables are accessible in NetCDF format (tz2_2_MPI4o_OUT.nc)
acell11 8.3956000000E+00 8.3956000000E+00 1.3762700000E+01 Bohr
acell12 8.3956000000E+00 8.3956000000E+00 1.3762700000E+01 Bohr
acell13 8.3956000000E+00 8.3956000000E+00 1.3762700000E+01 Bohr
acell21 8.0007000000E+00 8.0007000000E+00 1.2358000000E+01 Bohr
acell22 8.0007000000E+00 8.0007000000E+00 1.2358000000E+01 Bohr
acell23 8.0007000000E+00 8.0007000000E+00 1.2358000000E+01 Bohr
amu 2.08980370E+02 1.27600000E+02 1.26904470E+02
autoparal 1
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
enunit 1
- fftalg 512
getden11 0
getden12 -1
getden13 -2
getden21 0
getden22 -1
getden23 -2
iatsph13 1 2 3
iatsph23 1 2 3
iscf11 7
iscf12 -2
iscf13 -2
iscf21 7
iscf22 -2
iscf23 -2
istwfk12 1 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 0
0 0 0 0 0 0 1 0 0 0
0 0 0 0 0 1 0 0 0 0
istwfk13 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
istwfk22 1 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 0
0 0 0 0 1 0 0 0 0 0
0 0 0 1 0 0 0 0 0 0
istwfk23 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
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 11 12 13 21 22 23
kpt11 0.00000000E+00 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-1.66666667E-01 0.00000000E+00 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
5.00000000E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.66666667E-01 0.00000000E+00 2.50000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
1.66666667E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 1.66666667E-01 2.50000000E-01
5.00000000E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 3.33333333E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 4.16666667E-01
1.66666667E-01 0.00000000E+00 4.16666667E-01
3.33333333E-01 0.00000000E+00 4.16666667E-01
5.00000000E-01 0.00000000E+00 4.16666667E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
1.66666667E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 1.66666667E-01 4.16666667E-01
5.00000000E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 3.33333333E-01 4.16666667E-01
kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00
4.44444444E-01 0.00000000E+00 0.00000000E+00
3.88888889E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.77777778E-01 0.00000000E+00 0.00000000E+00
2.22222222E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
1.11111111E-01 0.00000000E+00 0.00000000E+00
5.55555556E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3.03030303E-02 3.03030303E-02 0.00000000E+00
6.06060606E-02 6.06060606E-02 0.00000000E+00
9.09090909E-02 9.09090909E-02 0.00000000E+00
1.21212121E-01 1.21212121E-01 0.00000000E+00
1.51515152E-01 1.51515152E-01 0.00000000E+00
1.81818182E-01 1.81818182E-01 0.00000000E+00
2.12121212E-01 2.12121212E-01 0.00000000E+00
2.42424242E-01 2.42424242E-01 0.00000000E+00
2.72727273E-01 2.72727273E-01 0.00000000E+00
3.03030303E-01 3.03030303E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 3.00000000E-01
3.33333333E-01 3.33333333E-01 4.00000000E-01
3.33333333E-01 3.33333333E-01 5.00000000E-01
3.03030303E-01 3.03030303E-01 5.00000000E-01
2.72727273E-01 2.72727273E-01 5.00000000E-01
2.42424242E-01 2.42424242E-01 5.00000000E-01
2.12121212E-01 2.12121212E-01 5.00000000E-01
1.81818182E-01 1.81818182E-01 5.00000000E-01
1.51515152E-01 1.51515152E-01 5.00000000E-01
1.21212121E-01 1.21212121E-01 5.00000000E-01
9.09090909E-02 9.09090909E-02 5.00000000E-01
6.06060606E-02 6.06060606E-02 5.00000000E-01
3.03030303E-02 3.03030303E-02 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.55555556E-02 0.00000000E+00 5.00000000E-01
1.11111111E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
2.22222222E-01 0.00000000E+00 5.00000000E-01
2.77777778E-01 0.00000000E+00 5.00000000E-01
3.33333333E-01 0.00000000E+00 5.00000000E-01
3.88888889E-01 0.00000000E+00 5.00000000E-01
4.44444444E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.45454545E-01 0.00000000E+00 4.54545455E-01
5.90909091E-01 0.00000000E+00 4.09090909E-01
6.36363636E-01 0.00000000E+00 3.63636364E-01
6.81818182E-01 0.00000000E+00 3.18181818E-01
kpt13 1.66666667E-01 1.66666667E-01 5.00000000E-01
1.56862745E-01 1.56862745E-01 5.00000000E-01
1.47058824E-01 1.47058824E-01 5.00000000E-01
1.37254902E-01 1.37254902E-01 5.00000000E-01
1.27450980E-01 1.27450980E-01 5.00000000E-01
1.17647059E-01 1.17647059E-01 5.00000000E-01
1.07843137E-01 1.07843137E-01 5.00000000E-01
9.80392157E-02 9.80392157E-02 5.00000000E-01
8.82352941E-02 8.82352941E-02 5.00000000E-01
7.84313725E-02 7.84313725E-02 5.00000000E-01
6.86274510E-02 6.86274510E-02 5.00000000E-01
5.88235294E-02 5.88235294E-02 5.00000000E-01
4.90196078E-02 4.90196078E-02 5.00000000E-01
3.92156863E-02 3.92156863E-02 5.00000000E-01
2.94117647E-02 2.94117647E-02 5.00000000E-01
1.96078431E-02 1.96078431E-02 5.00000000E-01
9.80392157E-03 9.80392157E-03 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
1.66666667E-02 0.00000000E+00 5.00000000E-01
3.33333333E-02 0.00000000E+00 5.00000000E-01
5.00000000E-02 0.00000000E+00 5.00000000E-01
6.66666667E-02 0.00000000E+00 5.00000000E-01
8.33333333E-02 0.00000000E+00 5.00000000E-01
1.00000000E-01 0.00000000E+00 5.00000000E-01
1.16666667E-01 0.00000000E+00 5.00000000E-01
1.33333333E-01 0.00000000E+00 5.00000000E-01
1.50000000E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
1.83333333E-01 0.00000000E+00 5.00000000E-01
2.00000000E-01 0.00000000E+00 5.00000000E-01
2.16666667E-01 0.00000000E+00 5.00000000E-01
2.33333333E-01 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt21 0.00000000E+00 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-1.66666667E-01 0.00000000E+00 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
5.00000000E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.66666667E-01 0.00000000E+00 2.50000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
1.66666667E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 1.66666667E-01 2.50000000E-01
5.00000000E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 3.33333333E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 4.16666667E-01
1.66666667E-01 0.00000000E+00 4.16666667E-01
3.33333333E-01 0.00000000E+00 4.16666667E-01
5.00000000E-01 0.00000000E+00 4.16666667E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
1.66666667E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 1.66666667E-01 4.16666667E-01
5.00000000E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 3.33333333E-01 4.16666667E-01
kpt22 5.00000000E-01 0.00000000E+00 0.00000000E+00
4.44444444E-01 0.00000000E+00 0.00000000E+00
3.88888889E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.77777778E-01 0.00000000E+00 0.00000000E+00
2.22222222E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
1.11111111E-01 0.00000000E+00 0.00000000E+00
5.55555556E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-02 3.33333333E-02 0.00000000E+00
6.66666667E-02 6.66666667E-02 0.00000000E+00
1.00000000E-01 1.00000000E-01 0.00000000E+00
1.33333333E-01 1.33333333E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
2.33333333E-01 2.33333333E-01 0.00000000E+00
2.66666667E-01 2.66666667E-01 0.00000000E+00
3.00000000E-01 3.00000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 3.00000000E-01
3.33333333E-01 3.33333333E-01 4.00000000E-01
3.33333333E-01 3.33333333E-01 5.00000000E-01
3.00000000E-01 3.00000000E-01 5.00000000E-01
2.66666667E-01 2.66666667E-01 5.00000000E-01
2.33333333E-01 2.33333333E-01 5.00000000E-01
2.00000000E-01 2.00000000E-01 5.00000000E-01
1.66666667E-01 1.66666667E-01 5.00000000E-01
1.33333333E-01 1.33333333E-01 5.00000000E-01
1.00000000E-01 1.00000000E-01 5.00000000E-01
6.66666667E-02 6.66666667E-02 5.00000000E-01
3.33333333E-02 3.33333333E-02 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.55555556E-02 0.00000000E+00 5.00000000E-01
1.11111111E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
2.22222222E-01 0.00000000E+00 5.00000000E-01
2.77777778E-01 0.00000000E+00 5.00000000E-01
3.33333333E-01 0.00000000E+00 5.00000000E-01
3.88888889E-01 0.00000000E+00 5.00000000E-01
4.44444444E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.50000000E-01 0.00000000E+00 4.50000000E-01
6.00000000E-01 0.00000000E+00 4.00000000E-01
6.50000000E-01 0.00000000E+00 3.50000000E-01
7.00000000E-01 0.00000000E+00 3.00000000E-01
7.50000000E-01 0.00000000E+00 2.50000000E-01
8.00000000E-01 0.00000000E+00 2.00000000E-01
kpt23 1.66666667E-01 1.66666667E-01 5.00000000E-01
1.56862745E-01 1.56862745E-01 5.00000000E-01
1.47058824E-01 1.47058824E-01 5.00000000E-01
1.37254902E-01 1.37254902E-01 5.00000000E-01
1.27450980E-01 1.27450980E-01 5.00000000E-01
1.17647059E-01 1.17647059E-01 5.00000000E-01
1.07843137E-01 1.07843137E-01 5.00000000E-01
9.80392157E-02 9.80392157E-02 5.00000000E-01
8.82352941E-02 8.82352941E-02 5.00000000E-01
7.84313725E-02 7.84313725E-02 5.00000000E-01
6.86274510E-02 6.86274510E-02 5.00000000E-01
5.88235294E-02 5.88235294E-02 5.00000000E-01
4.90196078E-02 4.90196078E-02 5.00000000E-01
3.92156863E-02 3.92156863E-02 5.00000000E-01
2.94117647E-02 2.94117647E-02 5.00000000E-01
1.96078431E-02 1.96078431E-02 5.00000000E-01
9.80392157E-03 9.80392157E-03 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
1.66666667E-02 0.00000000E+00 5.00000000E-01
3.33333333E-02 0.00000000E+00 5.00000000E-01
5.00000000E-02 0.00000000E+00 5.00000000E-01
6.66666667E-02 0.00000000E+00 5.00000000E-01
8.33333333E-02 0.00000000E+00 5.00000000E-01
1.00000000E-01 0.00000000E+00 5.00000000E-01
1.16666667E-01 0.00000000E+00 5.00000000E-01
1.33333333E-01 0.00000000E+00 5.00000000E-01
1.50000000E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
1.83333333E-01 0.00000000E+00 5.00000000E-01
2.00000000E-01 0.00000000E+00 5.00000000E-01
2.16666667E-01 0.00000000E+00 5.00000000E-01
2.33333333E-01 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt11 1
kptopt12 -7
kptopt13 -2
kptopt21 1
kptopt22 -7
kptopt23 -2
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen11 5.03736000E+01
kptrlen12 3.00000000E+01
kptrlen13 3.00000000E+01
kptrlen21 4.80042000E+01
kptrlen22 3.00000000E+01
kptrlen23 3.00000000E+01
P mkmem11 8
P mkmem12 16
P mkmem13 9
P mkmem21 8
P mkmem22 15
P mkmem23 9
natom 3
natsph13 3
natsph23 3
nband11 40
nband12 50
nband13 50
nband21 40
nband22 50
nband23 50
nbdbuf 2
ndtset 6
ndivsm11 0
ndivsm12 5
ndivsm13 15
ndivsm21 0
ndivsm22 5
ndivsm23 15
ngfft11 30 30 48
ngfft12 30 30 48
ngfft13 30 30 48
ngfft21 30 30 45
ngfft22 30 30 45
ngfft23 30 30 45
nkpt11 30
nkpt12 62
nkpt13 33
nkpt21 30
nkpt22 59
nkpt23 33
- np_spkpt 4
nspinor 2
nsym 6
ntypat 3
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000
prtdos11 0
prtdos12 0
prtdos13 3
prtdos21 0
prtdos22 0
prtdos23 3
prtwf 0
ratsph11 2.00000000E+00 2.00000000E+00 2.00000000E+00 Bohr
ratsph12 2.00000000E+00 2.00000000E+00 2.00000000E+00 Bohr
ratsph13 2.50000000E+00 1.90000000E+00 2.15000000E+00 Bohr
ratsph21 2.00000000E+00 2.00000000E+00 2.00000000E+00 Bohr
ratsph22 2.00000000E+00 2.00000000E+00 2.00000000E+00 Bohr
ratsph23 2.50000000E+00 1.90000000E+00 2.15000000E+00 Bohr
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk11 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk12 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk13 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk21 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk22 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk23 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 156
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1
tolvrs11 1.00000000E-10
tolvrs12 0.00000000E+00
tolvrs13 0.00000000E+00
tolvrs21 1.00000000E-10
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolwfr11 0.00000000E+00
tolwfr12 1.00000000E-06
tolwfr13 1.00000000E-06
tolwfr21 0.00000000E+00
tolwfr22 1.00000000E-06
tolwfr23 1.00000000E-06
typat 1 2 3
wtk11 0.00926 0.02778 0.02778 0.02778 0.02778 0.02778
0.05556 0.05556 0.05556 0.01852 0.00926 0.02778
0.02778 0.02778 0.02778 0.02778 0.05556 0.05556
0.05556 0.01852 0.00926 0.02778 0.02778 0.02778
0.02778 0.02778 0.05556 0.05556 0.05556 0.01852
wtk12 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk13 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000
wtk21 0.00926 0.02778 0.02778 0.02778 0.02778 0.02778
0.05556 0.05556 0.05556 0.01852 0.00926 0.02778
0.02778 0.02778 0.02778 0.02778 0.05556 0.05556
0.05556 0.01852 0.00926 0.02778 0.02778 0.02778
0.02778 0.02778 0.05556 0.05556 0.05556 0.01852
wtk22 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk23 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 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.
xangst11 0.0000000000E+00 0.0000000000E+00 1.4223517700E-02
1.2825143907E+00 2.2213800862E+00 1.7250803723E+00
-1.2825143907E+00 2.2213800862E+00 5.1794506373E+00
xangst12 0.0000000000E+00 0.0000000000E+00 1.4223517700E-02
1.2825143907E+00 2.2213800862E+00 1.7250803723E+00
-1.2825143907E+00 2.2213800862E+00 5.1794506373E+00
xangst13 0.0000000000E+00 0.0000000000E+00 1.4223517700E-02
1.2825143907E+00 2.2213800862E+00 1.7250803723E+00
-1.2825143907E+00 2.2213800862E+00 5.1794506373E+00
xangst21 0.0000000000E+00 0.0000000000E+00 2.7374648157E-02
1.2221893475E+00 2.1168940464E+00 1.7803134473E+00
-1.2221893475E+00 2.1168940464E+00 4.4049117907E+00
xangst22 0.0000000000E+00 0.0000000000E+00 2.7374648157E-02
1.2221893475E+00 2.1168940464E+00 1.7803134473E+00
-1.2221893475E+00 2.1168940464E+00 4.4049117907E+00
xangst23 0.0000000000E+00 0.0000000000E+00 2.7374648157E-02
1.2221893475E+00 2.1168940464E+00 1.7803134473E+00
-1.2221893475E+00 2.1168940464E+00 4.4049117907E+00
xcart11 0.0000000000E+00 0.0000000000E+00 2.6878553100E-02
2.4236009600E+00 4.1978000000E+00 3.2599294609E+00
-2.4236009600E+00 4.1978000000E+00 9.7877432233E+00
xcart12 0.0000000000E+00 0.0000000000E+00 2.6878553100E-02
2.4236009600E+00 4.1978000000E+00 3.2599294609E+00
-2.4236009600E+00 4.1978000000E+00 9.7877432233E+00
xcart13 0.0000000000E+00 0.0000000000E+00 2.6878553100E-02
2.4236009600E+00 4.1978000000E+00 3.2599294609E+00
-2.4236009600E+00 4.1978000000E+00 9.7877432233E+00
xcart21 0.0000000000E+00 0.0000000000E+00 5.1730588000E-02
2.3096031493E+00 4.0003500000E+00 3.3643048460E+00
-2.3096031493E+00 4.0003500000E+00 8.3240769240E+00
xcart22 0.0000000000E+00 0.0000000000E+00 5.1730588000E-02
2.3096031493E+00 4.0003500000E+00 3.3643048460E+00
-2.3096031493E+00 4.0003500000E+00 8.3240769240E+00
xcart23 0.0000000000E+00 0.0000000000E+00 5.1730588000E-02
2.3096031493E+00 4.0003500000E+00 3.3643048460E+00
-2.3096031493E+00 4.0003500000E+00 8.3240769240E+00
xred11 0.0000000000E+00 0.0000000000E+00 1.9530000000E-03
6.6666666667E-01 3.3333333333E-01 2.3686700000E-01
3.3333333333E-01 6.6666666667E-01 7.1117900000E-01
xred12 0.0000000000E+00 0.0000000000E+00 1.9530000000E-03
6.6666666667E-01 3.3333333333E-01 2.3686700000E-01
3.3333333333E-01 6.6666666667E-01 7.1117900000E-01
xred13 0.0000000000E+00 0.0000000000E+00 1.9530000000E-03
6.6666666667E-01 3.3333333333E-01 2.3686700000E-01
3.3333333333E-01 6.6666666667E-01 7.1117900000E-01
xred21 0.0000000000E+00 0.0000000000E+00 4.1860000000E-03
6.6666666667E-01 3.3333333333E-01 2.7223700000E-01
3.3333333333E-01 6.6666666667E-01 6.7357800000E-01
xred22 0.0000000000E+00 0.0000000000E+00 4.1860000000E-03
6.6666666667E-01 3.3333333333E-01 2.7223700000E-01
3.3333333333E-01 6.6666666667E-01 6.7357800000E-01
xred23 0.0000000000E+00 0.0000000000E+00 4.1860000000E-03
6.6666666667E-01 3.3333333333E-01 2.7223700000E-01
3.3333333333E-01 6.6666666667E-01 6.7357800000E-01
znucl 83.00000 52.00000 53.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-015
Smallest positive number: 0.22250739E-307
Largest representable number: 0.17976931E+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
==== OpenMP parallelism is OFF ====
==== Using MPI-2 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 8388607
xmpi_bsize_ch .............. 1
xmpi_bsize_int ............. 4
xmpi_bsize_sp .............. 4
xmpi_bsize_dp .............. 8
xmpi_bsize_spc ............. 8
xmpi_bsize_dpc ............. 16
xmpio_bsize_frm ............ 4
xmpi_address_kind .......... 8
xmpi_offset_kind ........... 8
MPI_WTICK .................. 1.0000000000000001E-009
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 236
message: |
xgScalapack in auto mode
...
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 15.000 => boxcut(ratio)= 2.00045
- pspini: atom type 1 psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/Bi.psp8
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/Bi.psp8
- Bi ONCVPSP-3.3.0 r_core= 2.42776 2.51622 2.10397
- 83.00000 15.00000 180423 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 6.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 4 3
spin-orbit psp, extension_switch 3
nprojso 4 3
valence charge integrates to: 14.918289486152156
pspatm : epsatm= 43.04582477
--- l ekb(1:nproj) -->
0 0.856470 5.667563
1 4.305856 0.568879 0.038010 0.000067
2 -3.440728 -0.748057 -0.000088
spin-orbit 1 -0.948602 0.455868 0.094057 -0.000615
spin-orbit 2 0.138319 0.038555 -0.001003
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/Te.psp8
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/Te.psp8
- Te ONCVPSP-3.3.0 r_core= 2.26547 1.91704 1.80604
- 52.00000 16.00000 180423 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 4 2
spin-orbit psp, extension_switch 3
nprojso 4 3
valence charge integrates to: 15.960173933023427
pspatm : epsatm= 36.72688010
--- l ekb(1:nproj) -->
0 0.785628 6.374774
1 5.643631 1.141595 0.029993 0.000092
2 -5.981746 -1.855098
spin-orbit 1 1.051036 -0.374717 0.113278 -0.001595
spin-orbit 2 0.050434 0.021904 -0.000336
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/I.psp8
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/I.psp8
- I ONCVPSP-3.3.0 r_core= 2.02042 2.17032 2.27639
- 53.00000 7.00000 180423 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 4 4
spin-orbit psp, extension_switch 3
nprojso 4 4
valence charge integrates to: 6.9746902464579144
pspatm : epsatm= 19.15668632
--- l ekb(1:nproj) -->
0 0.912828 5.952026
1 3.997763 0.747877 0.008227 0.000022
2 4.180844 0.714095 0.003511 0.000039
spin-orbit 1 -0.419626 0.211238 0.050102 -0.000483
spin-orbit 2 0.305292 -0.042129 0.013865 -0.001013
pspatm: atomic psp has been read and splines computed
3.75931687E+03 ecore*ucvol(ha*bohr**3)
==== Info on pseudopotentials ====
Norm-conserving pseudopotentials
Number of pseudopotentials .. 3
Number of types of atoms .. 3
Calculation with spin-orbit coupling
Max number of channels (spin-orbit included) 5
- Atom type 1 has spin-orbit characteristics (pspso= 2)
- Atom type 2 has spin-orbit characteristics (pspso= 2)
- Atom type 3 has spin-orbit characteristics (pspso= 2)
Nonlocal part applied using Legendre polynomials
Max number of non-local projectors over l and type 4
Highest angular momentum +1 ....... 3
Max number of (l,n) components .. 18
Max number of (l,m,n) components .. 18
Pseudo-Core Charge Info:
Number of radial points for pseudo-core charge .. 2501
XC core-correction treatment (optnlxccc) ........ 1
Radius for pseudo-core charge for each type .....
- Atom type 1 has pseudo-core radius .. 5.9900
- Atom type 2 has pseudo-core radius .. 5.9900
- Atom type 3 has pseudo-core radius .. 5.9900
Info on the Q-grid used for form factors in spline form:
Number of q-points for radial functions ffspl .. 3001
Number of q-points for vlspl ................... 3001
vloc is computed in Reciprocal Space
model core charge treated in real-space
XC functional for type 1 is 11
Pseudo valence available: yes
XC functional for type 2 is 11
Pseudo valence available: yes
XC functional for type 3 is 11
Pseudo valence available: yes
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3
wfconv: 40 bands initialized randomly with npw= 2316, for ikpt= 1
wfconv: 40 bands initialized randomly with npw= 2340, for ikpt= 2
wfconv: 40 bands initialized randomly with npw= 2319, for ikpt= 3
wfconv: 40 bands initialized randomly with npw= 2322, for ikpt= 4
wfconv: 40 bands initialized randomly with npw= 2319, for ikpt= 5
wfconv: 40 bands initialized randomly with npw= 2340, for ikpt= 6
wfconv: 40 bands initialized randomly with npw= 2321, for ikpt= 7
wfconv: 40 bands initialized randomly with npw= 2331, for ikpt= 8
_setup2: Arith. and geom. avg. npw (full set) are 2330.333 2330.322
initro: for itypat= 1, take pseudo charge density from pp file
initro: for itypat= 2, take pseudo charge density from pp file
initro: for itypat= 3, take pseudo charge density from pp file
================================================================================
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 15.000 => boxcut(ratio)= 2.00045
1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL
1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL
1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL
--- !WARNING
src_file: m_drivexc.F90
src_line: 711
message: |
Density went too small (lower than xc_denpos) at 13 points
and was set to xc_denpos = 1.00E-14. Lowest was -0.77E-03.
This might be due to (1) too low boxcut or (2) too low ecut for
pseudopotential core charge, or (3) too low ecut for estimated initial density.
Possible workarounds : increase ecut, or define the input variable densty,
with a value larger than the guess for the decay length, or initialize your,
density with a preliminary LDA or GGA-PBE if you are using a more exotic xc functional.
...
ITER STEP NUMBER 1
Max number of non-self-consistent loops: 2
Total charge density [el/Bohr^3]
) Maximum= 1.1517E+00 at reduced coord. 0.7333 0.4333 0.2708
) Minimum= 1.7675E-03 at reduced coord. 0.0000 0.0000 0.5000
Integrated= 3.8000E+01
1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL
ETOT 1 -194.79572208880 -1.948E+02 4.845E-01 4.851E+02
scprqt: <Vxc>= -3.1987484E-01 hartree
Simple mixing update:
residual square of the potential: 408.42010764721277
{SCF_istep: 1 , Vnl|psi>: 3200 , wall_time: ' 14.32 [s] '} <<< TIME
ITER STEP NUMBER 2
Max number of non-self-consistent loops: 2
Total charge density [el/Bohr^3]
) Maximum= 1.2467E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 7.6804E-04 at reduced coord. 0.0000 0.0000 0.5000
Integrated= 3.8000E+01
ETOT 2 -196.07213942109 -1.276E+00 8.773E-03 1.203E+02
scprqt: <Vxc>= -3.1104202E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.934 0.663E-01
{SCF_istep: 2 , Vnl|psi>: 3196 , wall_time: ' 13.89 [s] '} <<< TIME
ITER STEP NUMBER 3
Total charge density [el/Bohr^3]
) Maximum= 1.2294E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 7.5481E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 3 -196.09599602249 -2.386E-02 4.881E-04 1.576E+01
scprqt: <Vxc>= -3.1335354E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.784 0.214 0.196E-02
{SCF_istep: 3 , Vnl|psi>: 1600 , wall_time: ' 7.00 [s] '} <<< TIME
ITER STEP NUMBER 4
Total charge density [el/Bohr^3]
) Maximum= 1.2340E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 7.2479E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 4 -196.09946672348 -3.471E-03 9.144E-05 3.088E+00
scprqt: <Vxc>= -3.1277511E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.803 0.209 -0.117E-01 -0.860E-03
{SCF_istep: 4 , Vnl|psi>: 1600 , wall_time: ' 7.04 [s] '} <<< TIME
ITER STEP NUMBER 5
Total charge density [el/Bohr^3]
) Maximum= 1.2331E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 7.0434E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 5 -196.09994119717 -4.745E-04 6.741E-06 4.918E-01
scprqt: <Vxc>= -3.1261416E-01 hartree
Pulay update with 4 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.23 -0.389E-01 -0.134 -0.523E-01 -0.732E-03
{SCF_istep: 5 , Vnl|psi>: 1596 , wall_time: ' 7.01 [s] '} <<< TIME
ITER STEP NUMBER 6
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8650E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 6 -196.09999082972 -4.963E-05 1.075E-06 3.704E-02
scprqt: <Vxc>= -3.1250941E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.899 0.231 -0.972E-01 -0.284E-01 -0.453E-02
{SCF_istep: 6 , Vnl|psi>: 1600 , wall_time: ' 7.04 [s] '} <<< TIME
ITER STEP NUMBER 7
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8284E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 7 -196.09999751500 -6.685E-06 5.269E-08 2.691E-03
scprqt: <Vxc>= -3.1248481E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.979 0.117 -0.938E-01 -0.154E-01 0.900E-02
{SCF_istep: 7 , Vnl|psi>: 1600 , wall_time: ' 6.99 [s] '} <<< TIME
ITER STEP NUMBER 8
Total charge density [el/Bohr^3]
) Maximum= 1.2331E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8130E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 8 -196.09999806626 -5.513E-07 7.609E-09 2.387E-04
scprqt: <Vxc>= -3.1247625E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.962 0.127 -0.724E-01 -0.245E-01 0.415E-02
{SCF_istep: 8 , Vnl|psi>: 1596 , wall_time: ' 6.97 [s] '} <<< TIME
ITER STEP NUMBER 9
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8097E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 9 -196.09999812198 -5.572E-08 5.650E-10 1.160E-05
scprqt: <Vxc>= -3.1247602E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.20 -0.696E-01 -0.136 -0.114E-01 0.157E-01
{SCF_istep: 9 , Vnl|psi>: 1600 , wall_time: ' 7.01 [s] '} <<< TIME
ITER STEP NUMBER 10
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8087E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 10 -196.09999812430 -2.318E-09 2.648E-11 5.438E-07
scprqt: <Vxc>= -3.1247636E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.10 -0.591E-01 -0.454E-01 -0.357E-02 0.409E-02
{SCF_istep: 10 , Vnl|psi>: 1600 , wall_time: ' 7.02 [s] '} <<< TIME
ITER STEP NUMBER 11
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8087E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 11 -196.09999812441 -1.113E-10 1.062E-12 2.928E-08
scprqt: <Vxc>= -3.1247647E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.01 0.283E-01 -0.353E-01 -0.862E-03 0.173E-02
{SCF_istep: 11 , Vnl|psi>: 1596 , wall_time: ' 7.02 [s] '} <<< TIME
ITER STEP NUMBER 12
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8086E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 12 -196.09999812442 -6.338E-12 2.547E-13 3.295E-09
scprqt: <Vxc>= -3.1247650E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.898 0.176 -0.789E-01 0.237E-02 0.276E-02
{SCF_istep: 12 , Vnl|psi>: 1595 , wall_time: ' 7.19 [s] '} <<< TIME
ITER STEP NUMBER 13
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8086E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 13 -196.09999812442 -2.871E-12 4.967E-14 7.663E-10
scprqt: <Vxc>= -3.1247650E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.02 0.630E-01 -0.705E-01 -0.151E-01 0.106E-02
{SCF_istep: 13 , Vnl|psi>: 1597 , wall_time: ' 7.11 [s] '} <<< TIME
ITER STEP NUMBER 14
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8086E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 14 -196.09999812441 3.865E-12 1.934E-15 2.165E-10
scprqt: <Vxc>= -3.1247650E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.26 -0.162 -0.102 -0.651E-02 0.139E-01
{SCF_istep: 14 , Vnl|psi>: 1598 , wall_time: ' 7.14 [s] '} <<< TIME
ITER STEP NUMBER 15
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
) Minimum= 6.8086E-04 at reduced coord. 0.0000 0.0000 0.4792
Integrated= 3.8000E+01
ETOT 15 -196.09999812442 -3.553E-12 1.860E-16 9.457E-12
scprqt: <Vxc>= -3.1247650E-01 hartree
At SCF step 15 vres2 = 9.46E-12 < tolvrs= 1.00E-10 =>converged.
-------------------------------------------------------------------------------------------------
Ekinetic = : 9.121130E+01 Ha , 2.481986E+03 eV
Evext_l = : -1.681690E+02 Ha , -4.576111E+03 eV
Evext_nl = : -3.496116E+01 Ha , -9.513414E+02 eV
Epsp_core = : 4.474775E+00 Ha , 1.217648E+02 eV
Ehartree = : 6.024985E+01 Ha , 1.639482E+03 eV
Exc_ks = : -4.906283E+01 Ha , -1.335067E+03 eV
Enn = : -9.984294E+01 Ha , -2.716864E+03 eV
-------------------------------------------------------------------------------------------------
Etot = : -1.961000E+02 Ha , -5.336152E+03 eV
-------------------------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20112741E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.20112741E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.20048407E-02 sigma(2 1)= 0.00000000E+00
fftdatar_write: About to write data to: tz2_2_MPI4o_DS11_DEN with iomode: IO_MODE_FORTRAN
IO operation completed. cpu: 0.00 [s] , wall: 0.05 [s] <<< TIME
- Creating netcdf file WITHOUT MPI-IO support: tz2_2_MPI4o_DS11_GSR.nc
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.64719931
2 2.00000 11.96656206
3 2.00000 2.82509564
================================================================================
----iterations are completed or convergence reached----
=== Gap info ===
>>>> For spin 1
Minimum direct gap = 0.6076 [eV], located at k-point : 0.0000 0.0000 0.4167
Fundamental gap = 0.4899 [eV], Top of valence bands at : -0.1667 0.0000 0.2500
Bottom of conduction at : 0.0000 0.0000 0.4167
Mean square residual over all n,k,spin= 64.451E-18; max= 18.598E-17
0.0000 0.0000 0.0833 1 1.85985E-16 kpt; spin; max resid(k); each band:
1.01E-18 9.93E-19 8.77E-18 8.77E-18 4.69E-19 4.70E-19 7.02E-18 7.00E-18
6.40E-18 6.40E-18 7.42E-19 7.70E-19 6.37E-18 6.37E-18 4.49E-19 4.49E-19
2.60E-18 2.63E-18 1.99E-18 1.99E-18 1.36E-16 1.36E-16 1.40E-16 1.40E-16
1.86E-16 1.86E-16 6.90E-17 6.90E-17 1.20E-16 1.20E-16 8.12E-17 8.16E-17
9.84E-17 9.84E-17 1.01E-16 9.94E-17 1.19E-16 1.19E-16 1.56E-16 1.37E-16
0.1667 0.0000 0.0833 1 1.43238E-15 kpt; spin; max resid(k); each band:
1.77E-18 1.95E-18 7.16E-18 7.03E-18 1.45E-18 1.69E-18 5.21E-18 5.40E-18
6.39E-18 6.53E-18 1.12E-18 1.19E-18 5.97E-18 6.13E-18 7.31E-19 7.58E-19
2.15E-18 2.22E-18 2.31E-18 2.32E-18 1.30E-16 1.29E-16 1.41E-16 1.41E-16
1.81E-16 1.81E-16 9.91E-17 1.29E-16 1.01E-16 1.48E-16 1.36E-16 1.30E-16
1.35E-16 1.39E-16 1.28E-16 1.44E-16 1.39E-16 1.52E-16 5.84E-16 1.43E-15
0.3333 0.0000 0.0833 1 8.39424E-16 kpt; spin; max resid(k); each band:
5.37E-18 5.37E-18 3.27E-18 3.77E-18 3.66E-18 4.04E-18 5.57E-18 5.71E-18
2.24E-18 1.72E-18 5.05E-18 5.17E-18 1.68E-18 1.91E-18 2.08E-18 2.26E-18
2.43E-18 2.57E-18 1.30E-18 1.47E-18 9.47E-17 9.62E-17 1.42E-16 1.44E-16
1.74E-16 1.73E-16 1.32E-16 1.45E-16 1.32E-16 1.20E-16 1.37E-16 1.33E-16
1.23E-16 1.34E-16 1.71E-16 1.39E-16 1.38E-16 1.43E-16 8.39E-16 4.46E-16
0.5000 0.0000 0.0833 1 2.76468E-16 kpt; spin; max resid(k); each band:
2.71E-18 2.71E-18 5.69E-18 5.67E-18 4.17E-18 4.18E-18 1.68E-18 1.69E-18
5.68E-18 5.61E-18 2.29E-18 2.30E-18 4.44E-18 4.46E-18 2.64E-18 2.61E-18
1.27E-18 1.29E-18 2.42E-18 2.39E-18 2.85E-17 2.85E-17 1.43E-16 1.44E-16
1.65E-16 1.65E-16 1.65E-16 1.61E-16 1.17E-16 1.15E-16 1.26E-16 1.27E-16
1.61E-16 1.59E-16 1.55E-16 1.53E-16 1.33E-16 1.30E-16 2.52E-16 2.76E-16
-0.3333 0.0000 0.0833 1 5.66528E-16 kpt; spin; max resid(k); each band:
5.35E-18 5.00E-18 3.67E-18 3.82E-18 3.65E-18 3.93E-18 5.80E-18 5.52E-18
2.57E-18 2.14E-18 4.38E-18 4.64E-18 2.40E-18 2.41E-18 2.08E-18 2.24E-18
2.32E-18 2.46E-18 1.25E-18 1.46E-18 9.31E-17 9.45E-17 1.42E-16 1.44E-16
1.72E-16 1.72E-16 1.39E-16 1.47E-16 1.35E-16 1.28E-16 1.31E-16 1.37E-16
1.39E-16 1.38E-16 1.65E-16 1.38E-16 1.38E-16 1.39E-16 4.64E-16 5.67E-16
-0.1667 0.0000 0.0833 1 3.20335E-16 kpt; spin; max resid(k); each band:
1.99E-18 2.19E-18 6.90E-18 7.49E-18 1.88E-18 1.72E-18 4.95E-18 5.15E-18
6.29E-18 6.11E-18 1.29E-18 1.31E-18 5.72E-18 5.94E-18 8.99E-19 8.62E-19
2.17E-18 2.15E-18 2.20E-18 2.15E-18 1.30E-16 1.29E-16 1.41E-16 1.42E-16
1.81E-16 1.80E-16 1.07E-16 1.24E-16 9.26E-17 1.53E-16 1.29E-16 1.33E-16
1.45E-16 1.37E-16 1.27E-16 1.36E-16 1.39E-16 1.51E-16 1.22E-16 3.20E-16
0.1667 0.1667 0.0833 1 7.39270E-14 kpt; spin; max resid(k); each band:
3.67E-18 3.06E-18 5.62E-18 4.97E-18 3.78E-18 3.32E-18 4.05E-18 3.77E-18
4.83E-18 4.60E-18 2.54E-18 2.85E-18 4.50E-18 4.83E-18 1.64E-18 1.82E-18
1.91E-18 1.78E-18 1.91E-18 2.10E-18 1.08E-16 1.10E-16 1.42E-16 1.43E-16
1.75E-16 1.74E-16 1.26E-16 1.27E-16 1.55E-16 1.33E-16 1.26E-16 1.44E-16
1.61E-16 1.68E-16 1.20E-16 1.20E-16 1.42E-16 1.38E-16 5.18E-15 7.39E-14
0.3333 0.1667 0.0833 1 1.06163E-12 kpt; spin; max resid(k); each band:
4.20E-18 4.05E-18 3.83E-18 3.86E-18 4.14E-18 3.88E-18 3.74E-18 3.27E-18
3.71E-18 3.53E-18 3.50E-18 3.69E-18 3.54E-18 3.59E-18 2.04E-18 2.17E-18
2.29E-18 2.31E-18 1.64E-18 1.72E-18 4.68E-17 4.69E-17 1.43E-16 1.45E-16
1.65E-16 1.66E-16 1.52E-16 1.63E-16 1.40E-16 1.37E-16 1.46E-16 1.66E-16
1.28E-16 1.43E-16 1.55E-16 1.63E-16 1.31E-16 1.33E-16 2.90E-15 1.06E-12
0.5000 0.1667 0.0833 1 3.76034E-12 kpt; spin; max resid(k); each band:
4.35E-18 3.95E-18 3.96E-18 3.83E-18 4.21E-18 4.55E-18 3.53E-18 3.42E-18
3.45E-18 3.44E-18 3.77E-18 3.90E-18 3.34E-18 3.50E-18 1.95E-18 2.21E-18
2.07E-18 2.18E-18 1.77E-18 1.85E-18 4.46E-17 4.47E-17 1.43E-16 1.45E-16
1.64E-16 1.65E-16 1.56E-16 1.62E-16 1.30E-16 1.35E-16 1.47E-16 1.68E-16
1.39E-16 1.54E-16 1.46E-16 1.59E-16 1.30E-16 1.32E-16 5.19E-14 3.76E-12
0.3333 0.3333 0.0833 1 4.38936E-11 kpt; spin; max resid(k); each band:
6.31E-18 5.87E-18 1.80E-18 1.37E-18 4.20E-18 3.87E-18 4.84E-18 6.30E-18
1.08E-18 5.66E-19 6.85E-18 6.27E-18 6.36E-19 1.06E-18 2.83E-18 3.14E-18
1.78E-18 2.11E-18 1.22E-18 7.79E-19 2.70E-17 2.48E-17 4.36E-17 4.01E-17
5.87E-17 5.82E-17 1.50E-16 1.11E-16 1.51E-16 9.29E-17 1.37E-16 1.71E-16
1.06E-16 1.34E-16 1.09E-16 1.45E-16 1.53E-16 1.40E-16 5.00E-12 4.39E-11
0.0000 0.0000 0.2500 1 1.93120E-16 kpt; spin; max resid(k); each band:
1.31E-18 1.27E-18 8.40E-18 8.40E-18 5.81E-19 5.81E-19 6.66E-18 6.66E-18
6.69E-18 6.65E-18 7.44E-19 7.80E-19 6.25E-18 6.25E-18 6.59E-19 6.59E-19
1.68E-18 1.68E-18 2.49E-18 2.53E-18 1.32E-16 1.32E-16 1.44E-16 1.44E-16
1.81E-16 1.81E-16 9.57E-17 9.57E-17 1.18E-16 1.18E-16 1.22E-16 1.22E-16
1.13E-16 1.13E-16 1.32E-16 1.32E-16 1.03E-16 1.03E-16 1.93E-16 1.85E-16
0.1667 0.0000 0.2500 1 7.35302E-15 kpt; spin; max resid(k); each band:
4.52E-18 4.52E-18 4.79E-18 4.23E-18 3.71E-18 3.62E-18 3.89E-18 3.84E-18
5.84E-18 5.53E-18 3.17E-18 3.43E-18 3.77E-18 4.11E-18 1.37E-18 1.45E-18
1.42E-18 1.53E-18 2.50E-18 2.56E-18 1.26E-16 1.25E-16 1.44E-16 1.44E-16
1.78E-16 1.79E-16 8.55E-17 1.30E-16 1.09E-16 1.36E-16 1.26E-16 1.31E-16
1.36E-16 1.29E-16 1.40E-16 1.56E-16 1.23E-16 1.46E-16 1.01E-15 7.35E-15
0.3333 0.0000 0.2500 1 2.20887E-15 kpt; spin; max resid(k); each band:
5.62E-18 5.23E-18 3.58E-18 3.50E-18 4.20E-18 3.99E-18 5.22E-18 5.32E-18
1.90E-18 1.70E-18 4.49E-18 4.60E-18 2.42E-18 2.49E-18 2.23E-18 2.36E-18
2.49E-18 2.59E-18 1.28E-18 1.26E-18 8.84E-17 9.00E-17 1.43E-16 1.44E-16
1.74E-16 1.74E-16 1.44E-16 1.50E-16 9.70E-17 1.24E-16 1.30E-16 1.27E-16
1.36E-16 1.30E-16 1.85E-16 1.51E-16 1.49E-16 1.38E-16 2.21E-15 1.22E-15
0.5000 0.0000 0.2500 1 2.78815E-15 kpt; spin; max resid(k); each band:
4.05E-18 4.03E-18 4.77E-18 4.73E-18 4.26E-18 4.28E-18 1.19E-18 1.27E-18
5.44E-18 5.66E-18 2.29E-18 2.28E-18 4.62E-18 4.61E-18 2.42E-18 2.42E-18
1.44E-18 1.39E-18 2.35E-18 2.35E-18 2.79E-17 2.78E-17 1.42E-16 1.43E-16
1.65E-16 1.65E-16 1.74E-16 1.66E-16 1.15E-16 1.12E-16 1.26E-16 1.26E-16
1.65E-16 1.65E-16 1.64E-16 1.60E-16 1.29E-16 1.23E-16 1.22E-15 2.79E-15
-0.3333 0.0000 0.2500 1 1.81653E-15 kpt; spin; max resid(k); each band:
5.81E-18 5.62E-18 3.45E-18 3.10E-18 4.63E-18 4.51E-18 5.10E-18 5.04E-18
2.19E-18 2.10E-18 5.08E-18 5.18E-18 1.80E-18 1.98E-18 2.37E-18 2.48E-18
2.19E-18 2.14E-18 1.09E-18 1.20E-18 8.42E-17 8.59E-17 1.43E-16 1.45E-16
1.71E-16 1.70E-16 1.57E-16 1.56E-16 1.29E-16 1.18E-16 1.29E-16 1.34E-16
1.49E-16 1.39E-16 1.39E-16 1.67E-16 1.37E-16 1.33E-16 1.50E-15 1.82E-15
-0.1667 0.0000 0.2500 1 3.91328E-16 kpt; spin; max resid(k); each band:
4.58E-18 4.78E-18 4.98E-18 4.22E-18 4.29E-18 4.14E-18 3.72E-18 3.43E-18
5.43E-18 5.26E-18 3.15E-18 3.48E-18 3.53E-18 3.99E-18 1.45E-18 1.53E-18
1.55E-18 1.47E-18 2.35E-18 2.29E-18 1.26E-16 1.24E-16 1.44E-16 1.45E-16
1.78E-16 1.79E-16 1.06E-16 1.27E-16 9.21E-17 1.50E-16 1.30E-16 1.27E-16
1.12E-16 1.51E-16 1.37E-16 1.36E-16 1.30E-16 1.40E-16 1.88E-16 3.91E-16
0.1667 0.1667 0.2500 1 1.50151E-14 kpt; spin; max resid(k); each band:
4.77E-18 4.68E-18 4.00E-18 3.87E-18 4.85E-18 4.92E-18 1.73E-18 1.67E-18
5.38E-18 5.13E-18 3.64E-18 3.87E-18 3.34E-18 3.67E-18 2.20E-18 2.40E-18
1.17E-18 1.06E-18 2.32E-18 2.50E-18 1.02E-16 1.04E-16 1.43E-16 1.45E-16
1.74E-16 1.73E-16 1.32E-16 1.62E-16 1.34E-16 1.18E-16 1.29E-16 1.53E-16
1.58E-16 1.51E-16 1.24E-16 1.42E-16 1.36E-16 1.37E-16 1.61E-15 1.50E-14
0.3333 0.1667 0.2500 1 4.02532E-14 kpt; spin; max resid(k); each band:
3.59E-18 3.17E-18 4.61E-18 4.64E-18 3.78E-18 3.28E-18 3.25E-18 3.19E-18
4.39E-18 4.31E-18 2.74E-18 3.01E-18 4.23E-18 4.32E-18 1.95E-18 2.05E-18
1.95E-18 1.91E-18 2.12E-18 2.33E-18 4.34E-17 4.32E-17 1.42E-16 1.44E-16
1.65E-16 1.66E-16 1.63E-16 1.69E-16 1.43E-16 1.53E-16 1.31E-16 1.59E-16
1.38E-16 1.45E-16 1.46E-16 1.53E-16 1.43E-16 1.36E-16 2.86E-15 4.03E-14
0.5000 0.1667 0.2500 1 8.39443E-14 kpt; spin; max resid(k); each band:
3.46E-18 3.11E-18 4.97E-18 4.61E-18 3.52E-18 3.44E-18 3.40E-18 3.49E-18
4.50E-18 4.30E-18 2.60E-18 2.90E-18 4.28E-18 4.54E-18 1.87E-18 2.03E-18
1.93E-18 1.92E-18 2.11E-18 2.24E-18 3.88E-17 3.85E-17 1.42E-16 1.44E-16
1.63E-16 1.64E-16 1.73E-16 1.71E-16 1.27E-16 1.50E-16 1.32E-16 1.63E-16
1.42E-16 1.57E-16 1.34E-16 1.45E-16 1.40E-16 1.39E-16 9.93E-15 8.39E-14
0.3333 0.3333 0.2500 1 5.53799E-11 kpt; spin; max resid(k); each band:
6.52E-18 6.22E-18 1.46E-18 1.34E-18 4.50E-18 4.09E-18 4.87E-18 5.84E-18
7.97E-19 1.25E-18 6.80E-18 6.06E-18 6.13E-19 1.03E-18 2.78E-18 3.06E-18
1.44E-18 1.79E-18 1.14E-18 1.62E-18 2.68E-17 2.40E-17 4.33E-17 3.95E-17
5.78E-17 5.74E-17 1.61E-16 1.12E-16 1.57E-16 1.08E-16 1.36E-16 1.72E-16
1.04E-16 1.32E-16 1.25E-16 1.53E-16 1.50E-16 1.41E-16 1.59E-12 5.54E-11
0.0000 0.0000 0.4167 1 1.76394E-16 kpt; spin; max resid(k); each band:
1.37E-18 1.40E-18 8.55E-18 8.55E-18 4.52E-19 4.52E-19 6.67E-18 6.70E-18
7.04E-18 7.04E-18 7.67E-19 7.54E-19 6.30E-18 6.30E-18 4.92E-19 4.91E-19
2.42E-18 2.41E-18 1.61E-18 1.61E-18 1.27E-16 1.27E-16 1.47E-16 1.47E-16
1.76E-16 1.76E-16 1.07E-16 1.07E-16 1.15E-16 1.15E-16 1.43E-16 1.43E-16
1.20E-16 1.20E-16 1.40E-16 1.41E-16 9.74E-17 9.74E-17 1.45E-16 1.47E-16
0.1667 0.0000 0.4167 1 9.76633E-15 kpt; spin; max resid(k); each band:
7.01E-18 6.80E-18 2.70E-18 2.42E-18 5.92E-18 6.17E-18 5.12E-18 5.02E-18
1.59E-18 1.46E-18 5.86E-18 5.63E-18 1.35E-18 1.62E-18 2.04E-18 2.14E-18
2.18E-18 2.44E-18 9.04E-19 1.10E-18 1.18E-16 1.20E-16 1.47E-16 1.47E-16
1.76E-16 1.78E-16 8.04E-17 1.27E-16 1.13E-16 1.42E-16 1.14E-16 1.33E-16
1.34E-16 1.32E-16 1.47E-16 1.53E-16 1.14E-16 1.38E-16 5.90E-16 9.77E-15
0.3333 0.0000 0.4167 1 3.97866E-15 kpt; spin; max resid(k); each band:
6.46E-18 6.59E-18 2.80E-18 2.39E-18 5.10E-18 4.79E-18 4.93E-18 4.73E-18
1.29E-18 1.26E-18 5.32E-18 5.16E-18 1.76E-18 2.01E-18 2.50E-18 2.48E-18
2.49E-18 2.46E-18 9.74E-19 1.01E-18 7.80E-17 7.99E-17 1.43E-16 1.45E-16
1.73E-16 1.72E-16 1.61E-16 1.57E-16 8.25E-17 1.18E-16 1.12E-16 1.24E-16
1.39E-16 1.29E-16 1.84E-16 1.45E-16 1.55E-16 1.45E-16 2.55E-15 3.98E-15
0.5000 0.0000 0.4167 1 1.40103E-12 kpt; spin; max resid(k); each band:
6.08E-18 5.94E-18 2.76E-18 2.83E-18 5.12E-18 5.01E-18 3.13E-18 3.11E-18
2.99E-18 2.98E-18 4.86E-18 4.79E-18 2.29E-18 2.21E-18 2.11E-18 2.13E-18
2.18E-18 2.21E-18 1.65E-18 1.66E-18 2.74E-17 2.74E-17 1.41E-16 1.41E-16
1.66E-16 1.66E-16 1.86E-16 1.81E-16 1.05E-16 1.03E-16 1.27E-16 1.25E-16
1.65E-16 1.66E-16 1.59E-16 1.54E-16 1.34E-16 1.31E-16 3.01E-13 1.40E-12
-0.3333 0.0000 0.4167 1 3.42087E-14 kpt; spin; max resid(k); each band:
6.36E-18 6.52E-18 2.87E-18 2.44E-18 4.87E-18 5.11E-18 5.16E-18 4.88E-18
1.44E-18 1.32E-18 5.22E-18 4.98E-18 1.91E-18 2.20E-18 2.48E-18 2.41E-18
2.54E-18 2.54E-18 8.25E-19 7.95E-19 7.52E-17 7.72E-17 1.43E-16 1.45E-16
1.71E-16 1.71E-16 1.68E-16 1.61E-16 9.73E-17 1.21E-16 1.26E-16 1.30E-16
1.51E-16 1.33E-16 1.63E-16 1.27E-16 1.62E-16 1.55E-16 1.16E-14 3.42E-14
-0.1667 0.0000 0.4167 1 1.18267E-15 kpt; spin; max resid(k); each band:
7.02E-18 7.06E-18 2.69E-18 2.23E-18 6.14E-18 6.27E-18 5.36E-18 4.80E-18
1.73E-18 1.25E-18 5.89E-18 5.65E-18 1.28E-18 1.57E-18 2.04E-18 2.09E-18
2.24E-18 2.53E-18 7.94E-19 1.06E-18 1.18E-16 1.20E-16 1.47E-16 1.47E-16
1.76E-16 1.78E-16 9.47E-17 1.35E-16 1.15E-16 1.46E-16 1.18E-16 1.31E-16
1.21E-16 1.39E-16 1.44E-16 1.47E-16 1.25E-16 1.38E-16 2.44E-16 1.18E-15
0.1667 0.1667 0.4167 1 3.44701E-15 kpt; spin; max resid(k); each band:
5.64E-18 5.16E-18 3.29E-18 2.90E-18 4.00E-18 4.12E-18 2.59E-18 2.21E-18
5.78E-18 4.93E-18 4.48E-18 4.34E-18 2.69E-18 2.82E-18 1.91E-18 2.00E-18
1.48E-18 1.72E-18 2.37E-18 2.56E-18 9.28E-17 9.50E-17 1.45E-16 1.46E-16
1.73E-16 1.73E-16 1.34E-16 1.64E-16 1.37E-16 1.07E-16 1.28E-16 1.52E-16
1.49E-16 1.40E-16 1.31E-16 1.67E-16 1.33E-16 1.37E-16 2.89E-16 3.45E-15
0.3333 0.1667 0.4167 1 1.49997E-13 kpt; spin; max resid(k); each band:
4.00E-18 3.84E-18 4.40E-18 4.26E-18 3.23E-18 2.81E-18 4.67E-18 4.73E-18
3.39E-18 3.33E-18 3.23E-18 3.59E-18 3.80E-18 3.80E-18 1.71E-18 1.79E-18
2.13E-18 2.25E-18 1.98E-18 2.10E-18 3.74E-17 3.68E-17 1.41E-16 1.43E-16
1.65E-16 1.65E-16 1.79E-16 1.74E-16 1.38E-16 1.65E-16 1.21E-16 1.61E-16
1.28E-16 1.52E-16 1.26E-16 1.55E-16 1.42E-16 1.46E-16 2.29E-14 1.50E-13
0.5000 0.1667 0.4167 1 8.35490E-14 kpt; spin; max resid(k); each band:
4.11E-18 3.59E-18 4.42E-18 4.41E-18 3.18E-18 2.85E-18 4.72E-18 4.69E-18
3.31E-18 3.55E-18 3.23E-18 3.46E-18 3.58E-18 4.05E-18 1.72E-18 1.79E-18
2.23E-18 2.28E-18 1.92E-18 2.00E-18 3.50E-17 3.43E-17 1.40E-16 1.43E-16
1.64E-16 1.64E-16 1.85E-16 1.78E-16 1.30E-16 1.72E-16 1.12E-16 1.62E-16
1.30E-16 1.56E-16 1.19E-16 1.49E-16 1.43E-16 1.47E-16 4.99E-15 8.35E-14
0.3333 0.3333 0.4167 1 2.34846E-11 kpt; spin; max resid(k); each band:
6.81E-18 6.57E-18 1.03E-18 1.64E-18 3.87E-18 4.42E-18 4.14E-18 4.82E-18
2.20E-18 2.46E-18 6.74E-18 5.92E-18 5.80E-19 1.04E-18 1.66E-18 1.71E-18
2.67E-18 2.96E-18 1.42E-18 1.23E-18 2.66E-17 2.31E-17 4.29E-17 3.89E-17
5.67E-17 5.66E-17 1.69E-16 1.13E-16 1.61E-16 1.17E-16 1.38E-16 1.74E-16
1.07E-16 1.24E-16 1.35E-16 1.62E-16 1.46E-16 1.34E-16 4.53E-13 2.35E-11
prteigrs : about to open file tz2_2_MPI4o_DS11_EIG
Fermi (or HOMO) energy (eV) = 2.13574 Average Vxc (eV)= -8.50292
Eigenvalues ( eV ) for nkpt= 30 k points:
kpt# 1, nband= 40, wtk= 0.00926, kpt= 0.0000 0.0000 0.0833 (reduced coord)
-33.69381 -33.69355 -33.23742 -33.23742 -32.57481 -32.57481 -32.11871 -32.11842
-32.06392 -32.06392 -21.72644 -21.72625 -21.59807 -21.59807 -19.01295 -19.01295
-18.89991 -18.89969 -18.87875 -18.87875 -10.46885 -10.46885 -9.23663 -9.23663
-6.47622 -6.47622 -0.14471 -0.14471 0.47995 0.47995 1.13510 1.13510
1.42442 1.42443 1.73524 1.73524 1.77503 1.77509 2.73484 2.73484
kpt# 2, nband= 40, wtk= 0.02778, kpt= 0.1667 0.0000 0.0833 (reduced coord)
-33.84353 -33.84294 -33.55630 -33.55511 -32.68806 -32.68803 -32.46970 -32.46964
-32.25830 -32.25779 -21.77478 -21.77436 -21.68650 -21.68619 -19.04039 -19.04029
-18.98862 -18.98786 -18.93318 -18.93274 -10.28475 -10.28447 -9.15240 -9.14910
-6.65350 -6.64521 -0.81009 -0.53666 -0.16304 0.07651 0.68490 0.74860
1.06635 1.18320 1.53224 1.56056 1.87029 1.96917 3.26649 3.34000
kpt# 3, nband= 40, wtk= 0.02778, kpt= 0.3333 0.0000 0.0833 (reduced coord)
-33.55951 -33.55951 -33.50801 -33.50703 -32.41905 -32.41883 -32.33742 -32.33726
-32.15662 -32.15542 -21.69229 -21.69183 -21.67090 -21.67020 -18.97701 -18.97643
-18.95611 -18.95521 -18.90610 -18.90569 -9.81952 -9.81816 -8.94761 -8.94083
-7.18032 -7.17439 -1.36313 -1.22291 -0.73422 -0.73231 0.11798 0.12185
0.48104 0.68488 1.25364 1.29890 1.74477 1.74648 3.60675 3.68395
kpt# 4, nband= 40, wtk= 0.02778, kpt= 0.5000 0.0000 0.0833 (reduced coord)
-33.61894 -33.61876 -33.52232 -33.52218 -32.43856 -32.43844 -32.39792 -32.39686
-32.22900 -32.22740 -21.71303 -21.71293 -21.67903 -21.67900 -18.98532 -18.98521
-18.96876 -18.96876 -18.92289 -18.92283 -9.49394 -9.49393 -8.79377 -8.79367
-7.59789 -7.59769 -1.58166 -1.57694 -0.96612 -0.95914 -0.03763 -0.03391
0.21295 0.21305 1.23682 1.23704 1.74753 1.75188 3.58624 3.59226
kpt# 5, nband= 40, wtk= 0.02778, kpt= -0.3333 0.0000 0.0833 (reduced coord)
-33.56502 -33.56478 -33.50633 -33.50592 -32.42199 -32.42164 -32.33531 -32.33512
-32.16585 -32.16569 -21.69407 -21.69364 -21.67033 -21.67001 -18.97983 -18.97896
-18.95216 -18.95165 -18.90992 -18.90954 -9.81461 -9.81322 -8.96264 -8.95586
-7.15916 -7.15317 -1.49328 -1.36078 -0.80852 -0.78095 0.13308 0.13311
0.69578 0.84235 1.42185 1.43687 1.87065 1.87677 3.43965 3.53434
kpt# 6, nband= 40, wtk= 0.02778, kpt= -0.1667 0.0000 0.0833 (reduced coord)
-33.84183 -33.84178 -33.55512 -33.55487 -32.68689 -32.68685 -32.46522 -32.46511
-32.25508 -32.25507 -21.77390 -21.77379 -21.68573 -21.68558 -19.04116 -19.04102
-18.98740 -18.98730 -18.93046 -18.93010 -10.28411 -10.28383 -9.15451 -9.15123
-6.64846 -6.64009 -0.85867 -0.56067 -0.26756 0.00144 0.68658 0.69947
1.23124 1.28106 1.65536 1.67921 2.00639 2.11070 3.05500 3.13848
kpt# 7, nband= 40, wtk= 0.05556, kpt= 0.1667 0.1667 0.0833 (reduced coord)
-33.58231 -33.58074 -33.46716 -33.46512 -32.42117 -32.41928 -32.32600 -32.32476
-32.22344 -32.22141 -21.69979 -21.69909 -21.66480 -21.66411 -18.97490 -18.97335
-18.94850 -18.94779 -18.92175 -18.92064 -9.95436 -9.95338 -9.00661 -9.00020
-7.01033 -7.00126 -1.23832 -0.97247 -0.86485 -0.69603 0.17809 0.46957
0.63277 0.85722 1.34799 1.40858 1.74822 1.78818 3.67705 3.92008
kpt# 8, nband= 40, wtk= 0.05556, kpt= 0.3333 0.1667 0.0833 (reduced coord)
-33.71270 -33.71176 -33.58716 -33.58656 -32.55177 -32.55094 -32.41614 -32.41565
-32.34310 -32.34218 -21.73753 -21.73708 -21.70319 -21.70300 -19.01126 -19.01062
-18.97249 -18.97214 -18.95463 -18.95384 -9.53036 -9.52578 -8.74280 -8.73196
-7.61754 -7.61105 -1.46728 -1.32252 -1.10562 -0.95316 -0.39199 -0.12416
0.31236 0.37721 0.90672 1.00589 1.50687 1.53317 4.06135 4.30390
kpt# 9, nband= 40, wtk= 0.05556, kpt= 0.5000 0.1667 0.0833 (reduced coord)
-33.71283 -33.71095 -33.58968 -33.58878 -32.55372 -32.55151 -32.42208 -32.42125
-32.33925 -32.33796 -21.73735 -21.73678 -21.70360 -21.70318 -19.00887 -19.00758
-18.97925 -18.97806 -18.95138 -18.95053 -9.52713 -9.52246 -8.75345 -8.74253
-7.60642 -7.59989 -1.54058 -1.41452 -1.06619 -0.88280 -0.45003 -0.15769
0.38257 0.48100 0.96038 1.01959 1.51108 1.54083 4.05400 4.31174
kpt# 10, nband= 40, wtk= 0.01852, kpt= 0.3333 0.3333 0.0833 (reduced coord)
-33.74493 -33.74053 -33.68663 -33.68417 -32.59014 -32.58545 -32.47728 -32.47582
-32.44576 -32.44574 -21.74762 -21.74714 -21.73368 -21.73253 -19.02113 -19.01905
-18.99149 -18.98938 -18.97741 -18.97696 -9.39845 -9.39077 -8.35836 -8.32719
-8.11731 -8.10960 -1.56497 -1.14326 -1.13871 -0.90037 -0.80491 -0.61806
0.43839 0.50033 0.56429 0.64287 1.18693 1.19437 4.58033 4.71868
kpt# 11, nband= 40, wtk= 0.00926, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-33.88435 -33.88359 -33.83642 -33.83642 -32.72523 -32.72523 -32.65180 -32.65180
-32.51064 -32.50993 -21.78796 -21.78785 -21.76960 -21.76960 -19.05152 -19.05152
-19.03480 -19.03480 -18.99516 -18.99506 -10.43545 -10.43545 -9.31337 -9.31337
-6.39519 -6.39519 -0.32513 -0.32513 0.60566 0.60566 1.04207 1.04207
1.38700 1.38701 1.83418 1.83430 1.89300 1.89300 2.67697 2.67697
kpt# 12, nband= 40, wtk= 0.02778, kpt= 0.1667 0.0000 0.2500 (reduced coord)
-33.74809 -33.74784 -33.61389 -33.61295 -32.57469 -32.57388 -32.43089 -32.42997
-32.37842 -32.37817 -21.74341 -21.74319 -21.70973 -21.70908 -19.01611 -19.01560
-18.97527 -18.97446 -18.96168 -18.96147 -10.25293 -10.25279 -9.21997 -9.21647
-6.59915 -6.59094 -0.71714 -0.46312 -0.03216 0.16010 0.57720 0.61594
0.94794 1.04656 1.38466 1.40417 1.79062 1.85383 3.40970 3.52999
kpt# 13, nband= 40, wtk= 0.02778, kpt= 0.3333 0.0000 0.2500 (reduced coord)
-33.63082 -33.63008 -33.55584 -33.55463 -32.48276 -32.48154 -32.35635 -32.35555
-32.29380 -32.29379 -21.71151 -21.71131 -21.69148 -21.69129 -18.99543 -18.99407
-18.95802 -18.95786 -18.93674 -18.93638 -9.79994 -9.79823 -8.97837 -8.97110
-7.17788 -7.17231 -1.28692 -1.16606 -0.63573 -0.57095 0.12361 0.15100
0.40400 0.66231 1.03641 1.13336 1.49114 1.49909 3.84454 3.90688
kpt# 14, nband= 40, wtk= 0.02778, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-33.77019 -33.76959 -33.71934 -33.71764 -32.59459 -32.59407 -32.53660 -32.53626
-32.49467 -32.49362 -21.75694 -21.75682 -21.74401 -21.74383 -19.02162 -19.02155
-19.00329 -19.00295 -18.98928 -18.98902 -9.49205 -9.49204 -8.78505 -8.78485
-7.61665 -7.61624 -1.70574 -1.69955 -0.85727 -0.84712 0.03122 0.03711
0.40592 0.40792 1.15979 1.16188 1.49802 1.50929 3.79400 3.80998
kpt# 15, nband= 40, wtk= 0.02778, kpt= -0.3333 0.0000 0.2500 (reduced coord)
-33.63446 -33.63334 -33.55689 -33.55664 -32.48748 -32.48490 -32.35597 -32.35558
-32.30648 -32.30523 -21.71214 -21.71183 -21.69346 -21.69291 -18.99166 -18.99139
-18.95851 -18.95769 -18.94462 -18.94445 -9.78907 -9.78728 -9.00855 -9.00125
-7.13606 -7.13036 -1.54618 -1.43003 -0.76351 -0.74575 0.18380 0.19313
0.76974 0.87571 1.49652 1.50505 1.69192 1.69642 3.53115 3.62749
kpt# 16, nband= 40, wtk= 0.02778, kpt= -0.1667 0.0000 0.2500 (reduced coord)
-33.74886 -33.74875 -33.61279 -33.61251 -32.58004 -32.57950 -32.42622 -32.42598
-32.37531 -32.37504 -21.74393 -21.74346 -21.70969 -21.70809 -19.01864 -19.01774
-18.97401 -18.97349 -18.96009 -18.95984 -10.25157 -10.25142 -9.22422 -9.22076
-6.58902 -6.58066 -0.83091 -0.51568 -0.29341 -0.01627 0.65872 0.68448
1.17899 1.20017 1.56948 1.57732 2.08133 2.13574 3.04475 3.17442
kpt# 17, nband= 40, wtk= 0.05556, kpt= 0.1667 0.1667 0.2500 (reduced coord)
-33.73011 -33.72896 -33.54075 -33.53942 -32.57095 -32.56960 -32.41131 -32.41016
-32.30567 -32.30456 -21.74325 -21.74259 -21.68667 -21.68612 -19.01138 -19.00998
-18.97067 -18.96972 -18.94382 -18.94290 -9.92739 -9.92611 -9.05746 -9.05062
-6.98413 -6.97524 -1.17790 -0.93229 -0.79847 -0.60815 -0.00773 0.30620
0.64005 0.79847 1.35363 1.45474 1.73281 1.79456 3.62342 3.85798
kpt# 18, nband= 40, wtk= 0.05556, kpt= 0.3333 0.1667 0.2500 (reduced coord)
-33.67666 -33.67396 -33.53953 -33.53815 -32.50988 -32.50754 -32.38101 -32.37957
-32.27273 -32.27131 -21.72548 -21.72473 -21.68679 -21.68600 -19.00213 -19.00060
-18.96464 -18.96396 -18.93563 -18.93511 -9.52371 -9.51900 -8.74674 -8.73565
-7.62420 -7.61782 -1.50923 -1.38457 -1.14983 -0.97805 -0.43721 -0.16300
0.46741 0.51975 1.03971 1.11683 1.54479 1.57713 3.95663 4.15483
kpt# 19, nband= 40, wtk= 0.05556, kpt= 0.5000 0.1667 0.2500 (reduced coord)
-33.67487 -33.67432 -33.54188 -33.54059 -32.50675 -32.50520 -32.38627 -32.38453
-32.27285 -32.27131 -21.72563 -21.72506 -21.68683 -21.68617 -19.00052 -18.99939
-18.96902 -18.96762 -18.93369 -18.93281 -9.51701 -9.51212 -8.76821 -8.75696
-7.60234 -7.59586 -1.64692 -1.54215 -1.06841 -0.81689 -0.55540 -0.20065
0.49688 0.63716 1.15284 1.18178 1.63565 1.66717 3.87213 4.09614
kpt# 20, nband= 40, wtk= 0.01852, kpt= 0.3333 0.3333 0.2500 (reduced coord)
-33.55210 -33.54968 -33.52941 -33.52793 -32.37671 -32.37408 -32.34479 -32.34407
-32.32295 -32.32241 -21.69378 -21.69377 -21.68898 -21.68746 -18.96710 -18.96464
-18.95746 -18.95464 -18.94476 -18.94429 -9.39704 -9.38941 -8.35649 -8.32531
-8.11561 -8.10787 -1.66423 -1.29126 -1.24392 -1.00783 -0.95883 -0.76709
0.71984 0.79607 0.89032 0.97138 1.41286 1.41597 4.22346 4.41170
kpt# 21, nband= 40, wtk= 0.00926, kpt= 0.0000 0.0000 0.4167 (reduced coord)
-33.86924 -33.86914 -33.70765 -33.70765 -32.70196 -32.70196 -32.53712 -32.53705
-32.51433 -32.51433 -21.78410 -21.78393 -21.73749 -21.73749 -19.04478 -19.04478
-19.00101 -19.00086 -18.99352 -18.99352 -10.39800 -10.39800 -9.39149 -9.39149
-6.31522 -6.31522 -0.47128 -0.47128 0.68666 0.68666 0.99676 0.99676
1.35788 1.35788 1.88789 1.88795 2.01804 2.01804 2.62564 2.62564
kpt# 22, nband= 40, wtk= 0.02778, kpt= 0.1667 0.0000 0.4167 (reduced coord)
-33.74823 -33.74819 -33.56871 -33.56866 -32.57562 -32.57511 -32.43771 -32.43740
-32.32247 -32.32169 -21.74633 -21.74608 -21.69437 -21.69382 -19.01391 -19.01309
-18.97764 -18.97639 -18.94749 -18.94661 -10.21678 -10.21674 -9.29159 -9.28787
-6.54121 -6.53301 -0.67020 -0.41145 -0.02327 0.12232 0.46048 0.54504
0.95604 0.98676 1.32935 1.37500 1.83460 1.87044 3.38121 3.53390
kpt# 23, nband= 40, wtk= 0.02778, kpt= 0.3333 0.0000 0.4167 (reduced coord)
-33.71096 -33.71001 -33.58040 -33.57801 -32.54956 -32.54948 -32.42361 -32.42121
-32.34654 -32.34576 -21.73802 -21.73779 -21.70002 -21.69968 -19.00631 -19.00612
-18.97799 -18.97634 -18.95133 -18.95094 -9.77317 -9.77100 -9.02603 -9.01820
-7.15467 -7.14938 -1.36700 -1.26317 -0.56722 -0.49829 0.22961 0.26149
0.45543 0.67172 1.02256 1.10369 1.37987 1.39743 3.92130 3.98166
kpt# 24, nband= 40, wtk= 0.02778, kpt= 0.5000 0.0000 0.4167 (reduced coord)
-33.67692 -33.67684 -33.62312 -33.62228 -32.51248 -32.51223 -32.45036 -32.44936
-32.37382 -32.37344 -21.72865 -21.72853 -21.71374 -21.71374 -18.99897 -18.99867
-18.98132 -18.98124 -18.96065 -18.96045 -9.48974 -9.48974 -8.77563 -8.77553
-7.63504 -7.63484 -1.80753 -1.80524 -0.71903 -0.71466 0.12640 0.13011
0.46525 0.46557 1.11420 1.11840 1.36540 1.37438 3.93959 3.95216
kpt# 25, nband= 40, wtk= 0.02778, kpt= -0.3333 0.0000 0.4167 (reduced coord)
-33.71091 -33.71038 -33.58032 -33.57861 -32.55027 -32.54947 -32.42162 -32.42077
-32.34983 -32.34958 -21.73786 -21.73761 -21.69988 -21.69901 -19.00665 -19.00658
-18.97431 -18.97270 -18.95416 -18.95413 -9.76702 -9.76479 -9.04154 -9.03366
-7.13418 -7.12882 -1.49123 -1.38675 -0.63672 -0.62066 0.25782 0.28035
0.62572 0.73715 1.28801 1.30840 1.48286 1.50623 3.76653 3.84350
kpt# 26, nband= 40, wtk= 0.02778, kpt= -0.1667 0.0000 0.4167 (reduced coord)
-33.75175 -33.75173 -33.56894 -33.56885 -32.58070 -32.58056 -32.43983 -32.43930
-32.32384 -32.32322 -21.74742 -21.74724 -21.69507 -21.69386 -19.01461 -19.01415
-18.97816 -18.97581 -18.94903 -18.94805 -10.21599 -10.21596 -9.29371 -9.29001
-6.53612 -6.52784 -0.73921 -0.43944 -0.20119 0.02762 0.58287 0.66772
0.96449 1.05468 1.40667 1.44816 1.98018 2.00760 3.22270 3.37555
kpt# 27, nband= 40, wtk= 0.05556, kpt= 0.1667 0.1667 0.4167 (reduced coord)
-33.69116 -33.68910 -33.64947 -33.64873 -32.55789 -32.55649 -32.42710 -32.42377
-32.38378 -32.38231 -21.73051 -21.72994 -21.71840 -21.71767 -19.00976 -19.00747
-18.97504 -18.97414 -18.96457 -18.96304 -9.89765 -9.89596 -9.11057 -9.10323
-6.95886 -6.95015 -1.08691 -0.88336 -0.74238 -0.53192 -0.20894 0.18485
0.74681 0.83735 1.15200 1.28298 1.82169 1.85722 3.58707 3.82532
kpt# 28, nband= 40, wtk= 0.05556, kpt= 0.3333 0.1667 0.4167 (reduced coord)
-33.67175 -33.67042 -33.55616 -33.55528 -32.48945 -32.48852 -32.43027 -32.42919
-32.30758 -32.30698 -21.72789 -21.72701 -21.69297 -21.69232 -18.99570 -18.99396
-18.97358 -18.97300 -18.94511 -18.94430 -9.51347 -9.50854 -8.76181 -8.75038
-7.61987 -7.61354 -1.61448 -1.51172 -1.15451 -0.92719 -0.55798 -0.25032
0.74932 0.84824 1.20471 1.34157 1.42873 1.55383 3.87699 4.06781
kpt# 29, nband= 40, wtk= 0.05556, kpt= 0.5000 0.1667 0.4167 (reduced coord)
-33.67137 -33.66987 -33.55763 -33.55659 -32.48920 -32.48736 -32.43080 -32.42972
-32.30901 -32.30836 -21.72761 -21.72661 -21.69372 -21.69253 -18.99486 -18.99308
-18.97482 -18.97397 -18.94516 -18.94429 -9.51006 -9.50502 -8.77256 -8.76105
-7.60905 -7.60267 -1.67933 -1.58239 -1.11167 -0.82611 -0.63123 -0.26221
0.71961 0.85522 1.23756 1.31565 1.60312 1.67983 3.78397 3.98825
kpt# 30, nband= 40, wtk= 0.01852, kpt= 0.3333 0.3333 0.4167 (reduced coord)
-33.53560 -33.53478 -33.51245 -33.50909 -32.40577 -32.40426 -32.29457 -32.29300
-32.25967 -32.25863 -21.68732 -21.68712 -21.68140 -21.67954 -18.96971 -18.96799
-18.94838 -18.94578 -18.93220 -18.93155 -9.39600 -9.38841 -8.35480 -8.32362
-8.11424 -8.10646 -1.75161 -1.40875 -1.33594 -1.09744 -1.08055 -0.88085
1.00753 1.09789 1.19454 1.28988 1.65657 1.66643 3.82332 4.06694
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
)Next maximum= 1.2332E+00 at reduced coord. 0.6333 0.4000 0.2708
) Minimum= 6.8086E-04 at reduced coord. 0.0000 0.0000 0.4792
)Next minimum= 6.8325E-04 at reduced coord. 0.0000 0.0000 0.5000
Integrated= 3.8000E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20112741E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.20112741E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.20048407E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.5332E+02 GPa]
- sigma(1 1)= 3.53383827E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.53383827E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.53194547E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 236
message: |
xgScalapack in auto mode
...
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 15.000 => boxcut(ratio)= 2.00045
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3
wfconv: 50 bands initialized randomly with npw= 2312, for ikpt= 1
wfconv: 50 bands initialized randomly with npw= 2326, for ikpt= 2
wfconv: 50 bands initialized randomly with npw= 2314, for ikpt= 3
wfconv: 50 bands initialized randomly with npw= 2319, for ikpt= 4
wfconv: 50 bands initialized randomly with npw= 2329, for ikpt= 5
wfconv: 50 bands initialized randomly with npw= 2335, for ikpt= 6
wfconv: 50 bands initialized randomly with npw= 2343, for ikpt= 7
wfconv: 50 bands initialized randomly with npw= 2317, for ikpt= 8
wfconv: 50 bands initialized randomly with npw= 2323, for ikpt= 9
wfconv: 50 bands initialized randomly with npw= 2333, for ikpt= 10
wfconv: 50 bands initialized randomly with npw= 2325, for ikpt= 11
wfconv: 50 bands initialized randomly with npw= 2315, for ikpt= 12
wfconv: 50 bands initialized randomly with npw= 2325, for ikpt= 13
wfconv: 50 bands initialized randomly with npw= 2321, for ikpt= 14
wfconv: 50 bands initialized randomly with npw= 2317, for ikpt= 15
wfconv: 50 bands initialized randomly with npw= 2319, for ikpt= 16
About to read data(r) from: tz2_2_MPI4o_DS11_DEN
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a density | input file contains a density
. ABINIT code version 9.7.5 | ABINIT code version 9.7.5
. date 20220704 bantot 3100 natom 3 | date 20220704 bantot 1200 natom 3
nkpt 62 nsym 6 ngfft 30, 30, 48 | nkpt 30 nsym 6 ngfft 30, 30, 48
ntypat 3 ecut_eff 15.0000000 | ntypat 3 ecut_eff 15.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
7.2708029 4.1978000 0.0000000 | 7.2708029 4.1978000 0.0000000
-7.2708029 4.1978000 0.0000000 | -7.2708029 4.1978000 0.0000000
0.0000000 0.0000000 13.7627000 | 0.0000000 0.0000000 13.7627000
symafm: | symafm:
1 1 1 1 1 1 | 1 1 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
typat: | typat:
1 2 3 | 1 2 3
so_psp : | so_psp :
1 1 1 | 1 1 1
--- !COMMENT
src_file: m_hdr.F90
src_line: 4445
message: |
input kptrlatt = 0 0 0 0 0 0 0 0 0 /= disk file kptrlatt = 6 0 0 0 6 0 0 0 6
...
--- !COMMENT
src_file: m_hdr.F90
src_line: 4448
message: |
input kptopt = -7 /= disk file kptopt = 1
...
--- !WARNING
src_file: m_hdr.F90
src_line: 4469
message: |
input ival=0 not equal disk file ival=19
...
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
znucl: | znucl:
83.00 52.00 53.00 | 83.00 52.00 53.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 15.0 | pspdat 180423 pspcod 8 zion 15.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 16.0 | pspdat 180423 pspcod 8 zion 16.0
pseudopotential atom type 3: | pseudopotential atom type 3:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 7.0 | pspdat 180423 pspcod 8 zion 7.0
xred: | xred:
0.0000000 0.0000000 0.0019530 | 0.0000000 0.0000000 0.0019530
0.6666667 0.3333333 0.2368670 | 0.6666667 0.3333333 0.2368670
0.3333333 0.6666667 0.7111790 | 0.3333333 0.6666667 0.7111790
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
read_rhor completed. cpu: 0.00 [s] , wall: 0.00 [s] <<< TIME
================================================================================
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 15.000 => boxcut(ratio)= 2.00045
Max number of non-self-consistent loops: 30
k-point: [ 1 / 62 ], spin: 1
Max resid = 5.30487E-01 (exclude nbdbuf bands). One NSCF iteration cpu-time: 1.07 [s] , wall-time: 1.07 [s]
Max resid = 9.70710E-02 (exclude nbdbuf bands). One NSCF iteration cpu-time: 1.07 [s] , wall-time: 1.08 [s]
Max resid = 3.44828E-03 (exclude nbdbuf bands). One NSCF iteration cpu-time: 1.08 [s] , wall-time: 1.08 [s]
Printing residuals every mod(20) iterations...
NSCF loop completed after 7 iterations
-------------------------------------------------------------------------------------------------
Ekinetic = : 0.000000E+00 Ha , 0.000000E+00 eV
Evext_l = : 0.000000E+00 Ha , 0.000000E+00 eV
Evext_nl = : 0.000000E+00 Ha , 0.000000E+00 eV
Epsp_core = : 4.474775E+00 Ha , 1.217648E+02 eV
Ehartree = : 0.000000E+00 Ha , 0.000000E+00 eV
Exc_ks = : -4.906283E+01 Ha , -1.335067E+03 eV
Enn = : -9.984294E+01 Ha , -2.716864E+03 eV
-------------------------------------------------------------------------------------------------
Etot = : -1.444310E+02 Ha , -3.930167E+03 eV
-------------------------------------------------------------------------------------------------
fftdatar_write: About to write data to: tz2_2_MPI4o_DS12_DEN with iomode: IO_MODE_FORTRAN
IO operation completed. cpu: 0.00 [s] , wall: 0.05 [s] <<< TIME
- Creating netcdf file WITHOUT MPI-IO support: tz2_2_MPI4o_DS12_GSR.nc
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.64719931
2 2.00000 11.96656206
3 2.00000 2.82509564
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.060E-08; max= 99.967E-08
0.5000 0.0000 0.0000 1 1.35042E-04 kpt; spin; max resid(k); each band:
1.56E-07 7.58E-07 6.87E-08 5.00E-07 3.02E-07 6.35E-07 3.40E-07 8.32E-07
4.02E-07 5.88E-07 1.71E-07 7.49E-07 5.69E-07 9.11E-07 4.13E-07 7.24E-07
1.85E-07 4.77E-07 1.28E-07 1.72E-07 2.92E-07 5.10E-07 3.77E-07 8.80E-07
6.15E-07 9.18E-07 3.10E-07 5.84E-07 3.31E-07 9.11E-07 2.16E-07 8.65E-07
2.97E-07 5.16E-07 1.16E-07 2.66E-07 3.48E-07 7.06E-07 3.13E-07 5.34E-07
2.73E-07 4.24E-07 4.09E-07 6.77E-07 4.12E-07 9.97E-07 9.93E-07 7.13E-07
1.24E-04 1.35E-04
0.4444 0.0000 0.0000 1 3.07208E-04 kpt; spin; max resid(k); each band:
6.72E-07 7.97E-07 7.29E-07 3.80E-07 4.14E-07 8.49E-07 2.81E-07 6.52E-07
7.89E-07 7.44E-07 4.46E-07 6.76E-07 5.27E-07 6.13E-07 8.70E-07 4.74E-07
2.28E-07 5.60E-07 9.42E-07 1.97E-07 4.86E-07 5.05E-07 2.84E-07 3.50E-07
4.65E-07 3.48E-07 2.05E-07 7.84E-07 3.15E-07 3.77E-07 2.95E-07 7.97E-07
6.57E-07 2.96E-07 2.54E-07 1.94E-07 2.32E-07 8.98E-07 4.17E-07 3.26E-07
3.94E-07 5.34E-07 6.41E-07 4.90E-07 4.93E-07 3.47E-07 9.52E-07 8.64E-07
1.57E-06 3.07E-04
0.3889 0.0000 0.0000 1 8.29961E-06 kpt; spin; max resid(k); each band:
7.92E-07 5.58E-07 2.72E-07 3.33E-07 9.59E-07 6.00E-07 3.46E-07 5.71E-07
3.74E-07 1.86E-07 3.46E-07 3.81E-07 6.68E-07 4.30E-07 4.74E-07 2.52E-07
3.54E-07 8.90E-07 3.93E-07 8.86E-07 2.67E-07 5.22E-07 1.87E-07 3.37E-07
4.16E-07 2.16E-07 6.05E-07 2.47E-07 2.64E-07 2.58E-07 9.25E-07 8.02E-07
2.82E-07 4.27E-07 2.36E-07 2.73E-07 9.24E-07 2.29E-07 3.90E-07 2.78E-07
6.25E-07 7.86E-07 7.87E-07 6.62E-07 7.79E-07 6.21E-07 4.57E-07 5.32E-07
5.55E-06 8.30E-06
0.3333 0.0000 0.0000 1 7.94480E-06 kpt; spin; max resid(k); each band:
4.10E-07 2.73E-07 3.25E-07 1.01E-07 8.32E-07 5.56E-07 5.56E-07 6.54E-07
8.02E-07 8.24E-07 9.83E-07 4.81E-07 3.03E-07 7.76E-07 4.58E-07 6.93E-07
2.53E-07 4.86E-07 6.16E-07 1.98E-07 3.36E-07 8.11E-07 2.13E-07 1.87E-07
6.32E-07 2.12E-07 2.73E-07 3.96E-07 7.90E-07 3.27E-07 1.90E-07 7.58E-07
3.30E-07 2.34E-07 3.03E-07 7.30E-07 8.16E-07 3.81E-07 2.55E-07 3.93E-07
7.99E-07 5.74E-07 2.91E-07 9.94E-07 2.86E-07 6.83E-07 4.71E-07 9.23E-07
1.20E-06 7.94E-06
0.2778 0.0000 0.0000 1 1.86408E-04 kpt; spin; max resid(k); each band:
8.92E-08 4.71E-07 5.84E-07 7.63E-07 8.33E-07 5.05E-07 5.13E-07 1.16E-07
7.31E-07 7.56E-07 3.71E-07 5.20E-07 2.98E-07 2.30E-07 2.55E-07 8.71E-07
6.64E-07 4.83E-07 2.07E-07 1.88E-07 3.08E-07 9.38E-07 8.74E-07 3.81E-07
7.02E-07 2.39E-07 8.25E-07 8.34E-07 8.69E-07 2.32E-07 2.60E-07 7.93E-07
2.65E-07 2.46E-07 2.53E-07 3.84E-07 2.58E-07 2.25E-07 2.42E-07 4.68E-07
3.53E-07 5.56E-07 8.24E-07 8.87E-07 4.22E-07 7.00E-07 9.45E-07 9.33E-07
8.06E-07 1.86E-04
0.2222 0.0000 0.0000 1 1.87265E-05 kpt; spin; max resid(k); each band:
1.92E-07 2.48E-07 7.19E-08 6.78E-08 1.55E-07 5.96E-08 1.05E-07 2.10E-07
1.82E-07 3.03E-07 7.44E-07 3.95E-07 6.22E-07 4.00E-07 4.13E-07 4.92E-07
4.30E-07 3.44E-07 9.04E-07 2.28E-07 2.43E-07 2.70E-07 2.29E-07 2.67E-07
2.79E-07 3.30E-07 4.12E-07 3.10E-07 7.37E-07 3.28E-07 3.76E-07 8.84E-07
4.42E-07 2.52E-07 3.82E-07 3.94E-07 5.36E-07 2.79E-07 3.56E-07 3.71E-07
8.68E-07 3.49E-07 3.75E-07 6.88E-07 6.44E-07 8.20E-07 9.71E-07 5.51E-07
1.08E-05 1.87E-05
0.1667 0.0000 0.0000 1 1.70181E-06 kpt; spin; max resid(k); each band:
9.41E-07 7.30E-07 7.79E-07 2.06E-07 2.12E-07 7.70E-07 3.15E-07 9.01E-07
1.95E-07 6.32E-07 2.17E-07 2.31E-07 2.01E-07 1.88E-07 4.05E-07 4.02E-07
9.03E-07 4.03E-07 3.89E-07 3.21E-07 3.71E-07 3.06E-07 2.76E-07 3.88E-07
4.44E-07 1.83E-07 3.49E-07 2.38E-07 5.51E-07 3.16E-07 2.73E-07 2.96E-07
1.84E-07 8.65E-07 1.89E-07 2.57E-07 2.59E-07 2.23E-07 8.59E-07 2.04E-07
4.15E-07 3.84E-07 3.99E-07 5.12E-07 3.90E-07 5.12E-07 7.31E-07 6.03E-07
1.38E-06 1.70E-06
0.1111 0.0000 0.0000 1 8.80248E-05 kpt; spin; max resid(k); each band:
3.85E-07 6.78E-07 6.96E-07 9.38E-07 7.30E-07 8.69E-07 8.81E-07 3.79E-07
2.82E-07 8.66E-07 7.02E-07 3.30E-07 3.05E-07 3.70E-07 6.67E-07 1.49E-07
6.72E-07 3.08E-07 5.12E-07 4.15E-07 3.28E-07 3.88E-07 3.18E-07 4.93E-07
6.80E-07 7.34E-07 4.27E-07 5.61E-07 5.12E-07 3.40E-07 5.82E-07 1.56E-07
2.10E-07 2.35E-07 9.95E-07 9.85E-07 2.52E-07 1.72E-07 3.01E-07 2.27E-07
5.97E-07 4.34E-07 4.06E-07 3.46E-07 6.02E-07 3.56E-07 4.74E-07 8.01E-07
1.63E-05 8.80E-05
0.0556 0.0000 0.0000 1 1.27839E-03 kpt; spin; max resid(k); each band:
2.41E-07 2.83E-07 8.16E-07 2.34E-07 3.49E-07 3.37E-07 4.03E-07 2.92E-07
2.86E-07 7.39E-07 3.42E-07 2.73E-07 5.04E-07 2.34E-07 4.71E-07 4.42E-07
3.58E-07 5.94E-07 4.50E-07 1.69E-07 7.64E-07 4.81E-07 8.69E-07 2.06E-07
3.92E-07 5.78E-07 2.88E-07 3.09E-07 4.49E-07 5.85E-07 7.93E-07 5.04E-07
2.49E-07 4.24E-07 1.99E-07 4.24E-07 3.65E-07 4.30E-07 2.26E-07 4.36E-07
6.55E-07 9.80E-07 9.20E-07 3.10E-07 4.97E-07 4.19E-07 6.77E-07 4.14E-07
5.43E-05 1.28E-03
0.0000 0.0000 0.0000 1 6.53307E-05 kpt; spin; max resid(k); each band:
3.32E-07 5.82E-07 4.34E-07 5.80E-07 5.64E-07 7.63E-07 8.05E-07 9.18E-07
2.83E-07 7.26E-07 1.84E-07 5.13E-07 2.90E-07 4.90E-07 5.62E-07 9.55E-07
2.35E-07 4.43E-07 2.29E-07 3.27E-07 2.03E-07 5.46E-07 3.87E-07 9.31E-07
3.11E-07 4.26E-07 2.12E-07 4.28E-07 2.26E-07 4.30E-07 3.20E-07 9.03E-07
3.57E-07 3.84E-07 3.07E-07 3.81E-07 2.30E-07 3.74E-07 1.97E-07 3.74E-07
3.63E-07 5.65E-07 3.98E-07 6.79E-07 7.96E-07 9.34E-07 8.21E-07 5.87E-07
3.96E-06 6.53E-05
0.0303 0.0303 0.0000 1 1.62995E-04 kpt; spin; max resid(k); each band:
4.97E-07 5.39E-07 5.62E-07 5.04E-07 5.82E-07 2.30E-07 6.00E-07 7.52E-07
7.39E-07 4.58E-07 8.61E-07 9.84E-07 1.85E-07 9.80E-07 2.34E-07 5.38E-07
3.41E-07 3.80E-07 2.73E-07 2.88E-07 2.61E-07 4.04E-07 2.79E-07 2.52E-07
8.99E-07 2.87E-07 2.47E-07 4.71E-07 2.97E-07 4.26E-07 3.19E-07 4.73E-07
3.55E-07 5.88E-07 2.58E-07 3.31E-07 2.23E-07 5.35E-07 2.62E-07 2.51E-07
2.84E-07 3.44E-07 4.51E-07 2.57E-07 5.28E-07 9.53E-07 4.23E-07 7.03E-07
1.00E-04 1.63E-04
0.0606 0.0606 0.0000 1 6.44497E-06 kpt; spin; max resid(k); each band:
7.52E-07 9.27E-08 5.90E-07 5.79E-07 7.73E-07 2.17E-07 8.92E-07 1.17E-07
4.20E-07 4.44E-07 3.28E-07 2.11E-07 1.59E-07 3.16E-07 4.28E-07 3.73E-07
4.87E-07 3.26E-07 2.78E-07 5.36E-07 5.11E-07 4.54E-07 6.03E-07 5.53E-07
4.88E-07 9.16E-07 3.72E-07 9.91E-07 4.22E-07 1.81E-07 8.35E-07 2.37E-07
2.69E-07 2.62E-07 2.17E-07 2.48E-07 4.29E-07 9.90E-07 9.73E-07 1.40E-07
5.47E-07 8.78E-07 7.35E-07 6.14E-07 3.72E-07 9.48E-07 7.97E-07 6.42E-07
6.44E-06 2.05E-06
0.0909 0.0909 0.0000 1 9.84051E-07 kpt; spin; max resid(k); each band:
7.31E-07 4.69E-07 7.17E-07 5.14E-07 6.84E-07 2.24E-07 2.14E-07 1.90E-07
9.39E-07 2.34E-07 2.19E-07 2.84E-07 3.78E-07 4.36E-07 2.95E-07 5.31E-07
7.26E-07 3.84E-07 4.35E-07 3.45E-07 2.33E-07 2.55E-07 2.61E-07 4.20E-07
9.21E-07 8.88E-07 3.82E-07 2.07E-07 2.57E-07 4.61E-07 2.98E-07 2.65E-07
5.53E-07 9.69E-07 4.32E-07 3.34E-07 4.83E-07 3.02E-07 1.40E-07 1.71E-07
4.80E-07 6.86E-07 3.22E-07 7.23E-07 6.01E-07 5.63E-07 5.62E-07 7.62E-07
5.27E-07 9.84E-07
0.1212 0.1212 0.0000 1 1.55230E-04 kpt; spin; max resid(k); each band:
8.34E-08 4.57E-08 6.23E-08 5.80E-07 7.02E-08 9.78E-07 8.20E-07 1.80E-07
4.23E-07 5.36E-07 7.26E-07 6.62E-07 1.43E-07 7.58E-07 6.28E-07 5.84E-07
9.40E-07 8.51E-07 2.89E-07 2.21E-07 3.26E-07 3.54E-07 4.42E-07 2.57E-07
6.38E-07 2.04E-07 3.09E-07 3.40E-07 3.65E-07 2.10E-07 2.21E-07 2.73E-07
1.97E-07 2.64E-07 3.22E-07 3.92E-07 2.29E-07 1.81E-07 3.35E-07 3.71E-07
5.30E-07 5.54E-07 5.31E-07 5.56E-07 5.26E-07 9.03E-07 8.72E-07 5.06E-07
1.14E-05 1.55E-04
0.1515 0.1515 0.0000 1 1.44572E-04 kpt; spin; max resid(k); each band:
5.32E-07 3.84E-07 5.94E-07 7.35E-07 3.57E-07 8.06E-07 6.02E-07 5.91E-07
8.34E-07 9.37E-07 2.22E-07 8.61E-07 2.06E-07 7.30E-07 3.87E-07 5.68E-07
2.99E-07 2.71E-07 9.58E-07 2.29E-07 9.46E-07 1.98E-07 2.58E-07 3.95E-07
4.78E-07 8.82E-07 3.32E-07 2.65E-07 2.54E-07 4.54E-07 3.09E-07 3.36E-07
2.98E-07 3.07E-07 5.74E-07 2.33E-07 2.91E-07 1.78E-07 4.07E-07 3.66E-07
9.82E-07 5.92E-07 3.26E-07 8.26E-07 6.40E-07 9.16E-07 4.19E-07 6.90E-07
1.59E-05 1.45E-04
0.1818 0.1818 0.0000 1 1.18128E-04 kpt; spin; max resid(k); each band:
3.59E-07 5.93E-07 6.07E-07 4.36E-07 5.17E-07 8.97E-07 5.64E-07 8.51E-07
4.70E-07 5.76E-07 2.34E-07 6.60E-07 8.80E-07 8.32E-07 2.44E-07 2.13E-07
2.31E-07 4.89E-07 9.31E-07 4.00E-07 2.18E-07 2.16E-07 1.83E-07 5.80E-07
7.64E-07 8.36E-07 6.20E-07 5.67E-07 3.84E-07 2.33E-07 2.01E-07 9.60E-07
3.51E-07 2.92E-07 2.05E-07 2.53E-07 2.57E-07 2.79E-07 2.58E-07 2.48E-07
4.33E-07 4.65E-07 3.77E-07 3.67E-07 4.49E-07 5.61E-07 9.29E-07 8.64E-07
6.73E-05 1.18E-04
0.2121 0.2121 0.0000 1 1.59496E-04 kpt; spin; max resid(k); each band:
3.40E-07 7.23E-07 8.38E-07 8.30E-07 4.88E-07 4.54E-07 7.77E-07 3.66E-07
4.34E-07 3.31E-07 5.30E-07 8.52E-07 2.79E-07 1.97E-07 2.82E-07 5.14E-07
6.33E-07 5.16E-07 3.12E-07 3.94E-07 7.60E-07 6.56E-07 2.40E-07 2.45E-07
8.25E-07 8.23E-07 2.42E-07 2.51E-07 2.54E-07 3.21E-07 2.54E-07 2.46E-07
2.91E-07 3.02E-07 9.04E-07 4.22E-07 3.32E-07 9.81E-07 5.79E-07 2.71E-07
8.04E-07 4.40E-07 6.64E-07 8.50E-07 4.73E-07 3.82E-07 4.99E-07 7.89E-07
2.14E-05 1.59E-04
0.2424 0.2424 0.0000 1 1.22814E-03 kpt; spin; max resid(k); each band:
4.07E-07 2.67E-07 2.44E-07 6.09E-07 4.01E-07 2.56E-07 3.84E-07 6.18E-07
3.11E-07 6.07E-07 7.94E-07 9.56E-07 8.40E-07 6.16E-07 7.51E-07 2.95E-07
2.68E-07 2.65E-07 2.33E-07 6.30E-07 6.77E-07 5.06E-07 2.54E-07 8.27E-07
8.49E-07 6.27E-07 3.20E-07 9.37E-07 4.07E-07 4.56E-07 3.00E-07 3.69E-07
1.96E-07 2.03E-07 9.08E-07 1.60E-07 3.94E-07 1.57E-07 3.46E-07 2.35E-07
2.39E-07 4.94E-07 3.64E-07 4.93E-07 3.56E-07 9.40E-07 6.74E-07 3.75E-07
2.12E-05 1.23E-03
0.2727 0.2727 0.0000 1 7.42968E-05 kpt; spin; max resid(k); each band:
3.81E-07 3.98E-07 5.76E-08 9.75E-08 6.00E-07 5.31E-07 4.81E-07 8.32E-07
4.56E-07 4.73E-07 6.62E-07 2.86E-07 9.15E-07 5.56E-07 2.82E-07 5.18E-07
1.34E-07 5.56E-07 7.44E-07 6.20E-07 7.61E-07 7.19E-07 2.28E-07 1.74E-07
9.96E-07 7.75E-07 2.72E-07 8.40E-07 3.53E-07 6.38E-07 2.68E-07 4.03E-07
3.68E-07 9.47E-07 2.08E-07 2.32E-07 2.18E-07 1.86E-07 6.53E-07 5.01E-07
5.96E-07 5.14E-07 2.59E-07 4.05E-07 8.81E-07 8.96E-07 4.60E-07 4.94E-07
5.36E-05 7.43E-05
0.3030 0.3030 0.0000 1 1.63059E-05 kpt; spin; max resid(k); each band:
2.73E-07 7.55E-07 7.30E-07 8.50E-07 6.49E-07 3.83E-07 5.93E-07 5.99E-07
9.43E-07 4.59E-07 6.60E-07 2.99E-07 2.09E-07 5.31E-07 4.16E-07 7.20E-07
2.21E-07 6.10E-07 2.74E-07 2.92E-07 2.85E-07 3.89E-07 4.13E-07 9.48E-07
9.08E-07 5.93E-07 2.66E-07 2.97E-07 8.83E-07 8.60E-07 4.92E-07 7.51E-07
6.48E-07 7.63E-07 9.45E-07 2.40E-07 8.33E-07 9.66E-07 5.03E-07 5.43E-07
2.96E-07 3.55E-07 8.54E-07 7.72E-07 5.72E-07 5.31E-07 5.65E-07 5.65E-07
4.97E-06 1.63E-05
0.3333 0.3333 0.0000 1 1.57226E-06 kpt; spin; max resid(k); each band:
9.71E-07 6.87E-07 5.59E-07 3.11E-07 3.30E-07 5.67E-07 6.59E-07 2.62E-07
2.96E-07 3.74E-07 2.81E-07 8.81E-07 2.97E-07 3.37E-07 2.56E-07 4.02E-07
3.55E-07 5.28E-07 7.31E-07 5.40E-07 2.58E-07 3.56E-07 9.14E-07 2.70E-07
6.79E-07 6.02E-07 3.51E-07 3.50E-07 9.70E-07 8.37E-07 3.74E-07 3.36E-07
3.81E-07 2.56E-07 1.64E-07 2.72E-07 5.15E-07 1.79E-07 6.22E-07 7.04E-07
8.10E-07 6.96E-07 1.76E-07 5.48E-07 6.58E-07 9.13E-07 8.04E-07 6.74E-07
1.57E-06 5.68E-07
0.3333 0.3333 0.1000 1 9.76612E-07 kpt; spin; max resid(k); each band:
5.20E-07 4.18E-07 2.93E-07 6.18E-07 5.67E-07 7.24E-07 1.72E-07 3.62E-07
5.01E-07 2.23E-07 1.88E-07 8.98E-07 4.41E-07 7.92E-07 5.17E-07 3.53E-07
3.12E-07 7.36E-07 3.35E-07 2.49E-07 4.33E-07 6.17E-07 3.65E-07 2.76E-07
6.62E-07 5.56E-07 2.62E-07 2.28E-07 6.62E-07 2.21E-07 2.39E-07 8.06E-07
1.91E-07 8.30E-07 9.64E-07 9.77E-07 2.84E-07 8.35E-07 1.55E-07 5.31E-07
5.78E-07 5.37E-07 3.41E-07 5.50E-07 8.51E-07 4.81E-07 4.89E-07 6.28E-07
4.00E-07 6.48E-07
0.3333 0.3333 0.2000 1 9.91361E-07 kpt; spin; max resid(k); each band:
6.40E-07 6.04E-07 6.15E-07 3.59E-07 9.15E-07 9.91E-07 6.26E-07 6.06E-07
6.34E-07 6.79E-07 2.53E-07 2.66E-07 6.95E-07 9.21E-07 2.71E-07 4.69E-07
3.07E-07 3.24E-07 1.80E-07 2.70E-07 3.79E-07 7.17E-07 3.37E-07 3.59E-07
6.92E-07 6.53E-07 3.00E-07 3.12E-07 4.10E-07 4.00E-07 2.13E-07 5.96E-07
7.00E-07 3.15E-07 2.82E-07 4.13E-07 3.19E-07 2.74E-07 3.79E-07 4.20E-07
4.87E-07 4.02E-07 7.70E-07 4.12E-07 6.99E-07 8.97E-07 5.89E-07 8.12E-07
6.84E-07 5.20E-07
0.3333 0.3333 0.3000 1 9.56105E-07 kpt; spin; max resid(k); each band:
8.56E-07 5.36E-07 5.34E-07 4.25E-07 5.07E-07 7.18E-07 4.20E-07 3.20E-07
6.46E-07 9.12E-07 7.57E-07 4.26E-07 2.28E-07 1.95E-07 4.79E-07 4.46E-07
2.89E-07 3.05E-07 2.59E-07 2.53E-07 7.82E-07 2.44E-07 2.21E-07 2.84E-07
5.08E-07 5.95E-07 2.81E-07 9.46E-07 3.51E-07 7.86E-07 2.96E-07 3.33E-07
4.13E-07 8.42E-07 3.00E-07 4.55E-07 2.06E-07 3.16E-07 2.48E-07 9.56E-07
3.78E-07 3.44E-07 4.84E-07 5.08E-07 8.77E-07 8.94E-07 9.53E-07 8.62E-07
9.38E-07 8.45E-07
0.3333 0.3333 0.4000 1 1.42240E-06 kpt; spin; max resid(k); each band:
4.29E-07 3.82E-07 3.91E-07 4.02E-07 3.09E-07 4.76E-07 6.86E-07 4.70E-07
4.25E-07 3.75E-07 7.12E-07 6.08E-07 2.87E-07 7.71E-07 2.27E-07 2.22E-07
3.36E-07 2.20E-07 8.83E-07 1.99E-07 5.27E-07 4.99E-07 9.16E-07 3.86E-07
5.13E-07 9.12E-07 2.47E-07 4.63E-07 9.25E-07 6.91E-07 2.68E-07 2.80E-07
8.63E-07 1.75E-07 2.19E-07 8.60E-07 3.39E-07 2.06E-07 5.22E-07 2.35E-07
2.81E-07 4.05E-07 6.14E-07 4.76E-07 6.22E-07 7.93E-07 9.80E-07 5.63E-07
1.42E-06 9.25E-07
0.3333 0.3333 0.5000 1 9.45011E-07 kpt; spin; max resid(k); each band:
3.52E-07 5.83E-07 2.92E-07 8.71E-07 9.08E-07 5.19E-07 3.29E-07 1.69E-07
3.60E-07 7.72E-07 3.31E-07 2.64E-07 6.45E-07 8.36E-07 2.61E-07 3.49E-07
2.32E-07 3.30E-07 2.51E-07 8.95E-07 4.07E-07 4.04E-07 2.26E-07 7.62E-07
4.34E-07 4.50E-07 2.31E-07 7.80E-07 4.40E-07 3.71E-07 4.16E-07 2.63E-07
8.50E-07 2.46E-07 2.06E-07 2.18E-07 2.05E-07 2.59E-07 2.38E-07 3.25E-07
3.51E-07 5.50E-07 3.52E-07 5.95E-07 8.02E-07 5.89E-07 6.36E-07 8.80E-07
9.30E-07 9.45E-07
0.3030 0.3030 0.5000 1 1.73072E-05 kpt; spin; max resid(k); each band:
6.31E-07 5.09E-07 7.80E-07 9.26E-07 7.54E-07 5.54E-07 5.09E-07 5.21E-07
5.64E-07 8.87E-07 8.47E-07 2.63E-07 2.36E-07 7.61E-07 9.08E-07 3.83E-07
3.55E-07 6.09E-07 3.85E-07 2.83E-07 5.98E-07 2.48E-07 2.25E-07 2.78E-07
3.62E-07 5.89E-07 8.33E-07 2.67E-07 4.58E-07 2.18E-07 3.12E-07 2.95E-07
8.38E-07 9.29E-07 2.38E-07 3.12E-07 4.08E-07 2.70E-07 1.56E-07 3.21E-07
2.38E-07 4.99E-07 3.36E-07 4.45E-07 7.81E-07 6.73E-07 5.95E-07 7.75E-07
9.24E-07 1.73E-05
0.2727 0.2727 0.5000 1 9.75782E-07 kpt; spin; max resid(k); each band:
7.57E-07 6.22E-07 4.06E-07 1.66E-07 5.74E-07 9.76E-07 6.80E-07 6.52E-07
7.37E-07 9.58E-07 2.56E-07 2.41E-07 1.81E-07 6.99E-07 3.38E-07 4.85E-07
1.93E-07 3.28E-07 3.09E-07 2.68E-07 8.25E-07 2.69E-07 2.33E-07 2.73E-07
4.87E-07 6.34E-07 7.87E-07 2.33E-07 3.70E-07 2.07E-07 2.64E-07 3.55E-07
2.07E-07 6.30E-07 1.47E-07 1.89E-07 2.92E-07 2.25E-07 9.60E-07 3.93E-07
4.63E-07 5.19E-07 4.11E-07 4.00E-07 8.00E-07 6.43E-07 7.38E-07 9.64E-07
7.08E-07 9.35E-07
0.2424 0.2424 0.5000 1 1.63604E-06 kpt; spin; max resid(k); each band:
3.91E-07 5.29E-07 6.17E-07 7.43E-07 4.29E-07 4.74E-07 4.31E-07 7.10E-07
5.24E-07 3.43E-07 9.03E-07 2.72E-07 7.73E-07 2.45E-07 2.18E-07 1.81E-07
2.60E-07 2.58E-07 3.21E-07 2.86E-07 2.39E-07 4.61E-07 8.34E-07 2.12E-07
3.20E-07 9.28E-07 2.63E-07 2.10E-07 2.36E-07 2.22E-07 2.18E-07 2.97E-07
3.31E-07 2.49E-07 2.54E-07 2.18E-07 4.99E-07 8.76E-07 2.07E-07 3.31E-07
4.87E-07 4.82E-07 7.47E-07 5.28E-07 3.34E-07 7.99E-07 5.58E-07 7.07E-07
1.64E-06 7.93E-07
0.2121 0.2121 0.5000 1 5.80896E-05 kpt; spin; max resid(k); each band:
6.49E-07 5.01E-08 7.10E-07 1.19E-07 7.38E-07 5.92E-08 5.72E-08 3.17E-07
6.24E-07 3.34E-07 2.91E-07 4.53E-07 6.32E-07 6.80E-07 6.23E-07 3.64E-07
5.47E-07 1.51E-07 4.60E-07 2.26E-07 8.88E-07 8.96E-07 3.29E-07 4.29E-07
5.02E-07 9.97E-07 2.28E-07 6.92E-07 2.12E-07 9.50E-07 2.86E-07 3.31E-07
4.09E-07 2.17E-07 1.70E-07 3.19E-07 2.69E-07 9.96E-08 2.40E-07 4.10E-07
6.71E-07 5.81E-07 9.62E-07 4.48E-07 8.63E-07 3.93E-07 6.18E-07 7.28E-07
2.00E-05 5.81E-05
0.1818 0.1818 0.5000 1 6.17057E-05 kpt; spin; max resid(k); each band:
4.77E-08 6.05E-07 9.16E-07 2.47E-07 7.85E-07 7.13E-08 3.32E-07 1.96E-07
1.21E-07 7.99E-08 2.12E-07 8.56E-08 6.06E-07 4.67E-07 6.68E-07 1.25E-07
8.47E-07 7.07E-07 8.52E-07 2.46E-07 3.09E-07 4.60E-07 4.54E-07 5.27E-07
6.77E-07 2.68E-07 4.00E-07 3.91E-07 9.73E-07 4.97E-07 4.62E-07 9.33E-07
3.63E-07 2.34E-07 3.30E-07 8.23E-07 3.91E-07 3.36E-07 3.76E-07 6.00E-07
2.95E-07 2.06E-07 4.81E-07 6.77E-07 5.35E-07 4.71E-07 6.17E-07 4.94E-07
2.64E-05 6.17E-05
0.1515 0.1515 0.5000 1 3.16902E-05 kpt; spin; max resid(k); each band:
1.13E-07 4.41E-08 1.45E-07 4.42E-08 6.61E-08 1.56E-07 2.69E-07 9.18E-08
1.05E-07 1.86E-07 1.82E-07 1.10E-07 9.04E-07 8.80E-07 7.26E-07 6.19E-07
8.66E-07 2.02E-07 5.33E-07 6.62E-07 3.90E-07 8.57E-07 6.57E-07 6.30E-07
3.10E-07 2.99E-07 3.21E-07 8.14E-07 3.04E-07 3.98E-07 4.67E-07 5.48E-07
2.30E-07 2.53E-07 2.34E-07 3.38E-07 1.58E-07 3.27E-07 5.40E-07 5.49E-07
9.59E-07 9.15E-07 4.36E-07 5.32E-07 3.97E-07 8.01E-07 9.00E-07 8.80E-07
3.17E-05 4.53E-06
0.1212 0.1212 0.5000 1 1.45532E-04 kpt; spin; max resid(k); each band:
4.16E-07 8.11E-07 4.13E-07 6.28E-07 9.04E-07 2.72E-07 3.93E-07 1.50E-07
8.13E-07 7.35E-07 2.24E-07 2.07E-07 1.59E-07 3.52E-07 2.33E-07 4.06E-07
3.10E-07 4.03E-07 3.67E-07 3.99E-07 3.84E-07 3.29E-07 3.18E-07 3.16E-07
6.41E-07 8.70E-07 3.80E-07 4.01E-07 9.79E-07 2.86E-07 1.91E-07 3.41E-07
7.02E-07 6.15E-07 1.57E-07 9.81E-07 2.12E-07 1.59E-07 2.52E-07 4.06E-07
4.13E-07 6.15E-07 4.53E-07 9.37E-07 7.80E-07 5.63E-07 9.54E-07 9.55E-07
3.28E-05 1.46E-04
0.0909 0.0909 0.5000 1 1.18885E-03 kpt; spin; max resid(k); each band:
4.24E-07 2.79E-07 6.17E-07 9.07E-07 4.99E-07 5.86E-07 4.66E-07 8.24E-07
2.34E-07 7.96E-07 9.51E-07 5.20E-07 5.18E-07 4.30E-07 4.36E-07 6.90E-07
3.37E-07 5.26E-07 9.04E-07 3.01E-07 2.96E-07 2.87E-07 2.81E-07 2.52E-07
5.14E-07 9.72E-07 2.25E-07 6.30E-07 1.89E-07 2.36E-07 8.67E-07 8.55E-07
5.81E-07 8.20E-07 9.86E-07 2.86E-07 2.76E-07 2.33E-07 4.81E-07 3.08E-07
6.36E-07 7.02E-07 4.91E-07 8.33E-07 8.47E-07 3.43E-07 6.97E-07 6.84E-07
5.64E-05 1.19E-03
0.0606 0.0606 0.5000 1 1.65609E-04 kpt; spin; max resid(k); each band:
2.58E-07 9.92E-07 5.29E-07 2.96E-07 8.26E-07 9.25E-07 6.70E-07 2.67E-07
2.03E-07 3.39E-07 3.55E-07 9.57E-07 2.48E-07 2.78E-07 6.81E-07 3.42E-07
2.61E-07 2.68E-07 4.20E-07 8.49E-07 3.30E-07 3.11E-07 2.66E-07 7.95E-07
8.52E-07 6.10E-07 2.75E-07 6.07E-07 3.48E-07 6.35E-07 3.57E-07 6.36E-07
2.61E-07 2.66E-07 1.79E-07 2.40E-07 4.53E-07 1.68E-07 2.08E-07 7.78E-07
6.60E-07 5.32E-07 9.25E-07 8.28E-07 9.01E-07 9.73E-07 7.58E-07 7.27E-07
1.41E-04 1.66E-04
0.0303 0.0303 0.5000 1 5.01739E-05 kpt; spin; max resid(k); each band:
5.76E-07 4.65E-07 3.14E-07 3.35E-07 3.78E-07 9.18E-07 3.13E-07 8.03E-07
2.66E-07 6.79E-07 3.08E-07 3.39E-07 2.76E-07 3.36E-07 3.46E-07 7.00E-07
1.93E-07 1.95E-07 2.12E-07 4.59E-07 4.57E-07 4.45E-07 4.43E-07 3.73E-07
4.93E-07 9.07E-07 3.76E-07 9.52E-07 1.88E-07 2.28E-07 9.07E-07 9.81E-07
8.85E-07 2.21E-07 1.89E-07 9.61E-07 4.90E-07 2.39E-07 2.52E-07 4.10E-07
4.90E-07 7.47E-07 6.95E-07 5.43E-07 3.67E-07 4.81E-07 8.16E-07 8.97E-07
1.61E-05 5.02E-05
0.0000 0.0000 0.5000 1 1.01900E-06 kpt; spin; max resid(k); each band:
3.87E-07 4.48E-07 3.74E-07 6.39E-07 2.37E-07 6.36E-07 1.75E-07 5.38E-07
3.86E-07 7.84E-07 2.22E-07 9.26E-07 5.99E-07 9.43E-07 1.68E-07 2.92E-07
1.61E-07 5.59E-07 3.22E-07 8.46E-07 3.87E-07 5.55E-07 5.25E-07 9.23E-07
2.94E-07 6.25E-07 2.17E-07 2.77E-07 1.37E-07 5.04E-07 1.30E-07 7.00E-07
1.75E-07 4.06E-07 1.51E-07 7.36E-07 2.17E-07 8.73E-07 2.58E-07 8.04E-07
3.31E-07 7.46E-07 1.88E-07 5.50E-07 5.51E-07 6.28E-07 7.66E-07 9.51E-07
9.16E-07 1.02E-06
0.0556 0.0000 0.5000 1 1.20579E-04 kpt; spin; max resid(k); each band:
7.31E-08 1.41E-07 6.40E-07 9.30E-08 9.22E-07 2.77E-07 4.16E-07 9.13E-08
9.05E-08 5.72E-08 1.59E-07 1.17E-07 7.47E-07 5.50E-07 2.79E-07 4.67E-07
3.38E-07 5.02E-07 4.62E-07 2.03E-07 4.51E-07 4.45E-07 7.19E-07 4.03E-07
2.84E-07 4.19E-07 3.02E-07 2.34E-07 1.72E-07 8.15E-07 2.06E-07 1.79E-07
2.62E-07 3.41E-07 2.49E-07 2.08E-07 3.17E-07 2.10E-07 2.46E-07 3.95E-07
4.11E-07 3.14E-07 4.38E-07 3.48E-07 6.20E-07 6.68E-07 9.37E-07 8.64E-07
1.32E-05 1.21E-04
0.1111 0.0000 0.5000 1 2.17252E-04 kpt; spin; max resid(k); each band:
5.14E-07 5.61E-07 3.92E-07 5.93E-07 5.99E-07 5.97E-07 7.83E-07 7.61E-07
2.36E-07 3.23E-07 9.48E-07 2.50E-07 3.44E-07 2.28E-07 2.98E-07 3.61E-07
2.76E-07 2.76E-07 5.52E-07 4.35E-07 7.19E-07 2.76E-07 2.47E-07 8.21E-07
5.68E-07 5.93E-07 1.68E-07 4.79E-07 2.82E-07 4.71E-07 2.23E-07 8.81E-07
2.38E-07 9.19E-07 2.70E-07 2.30E-07 2.52E-07 9.11E-07 3.71E-07 1.95E-07
5.08E-07 3.52E-07 4.86E-07 8.46E-07 6.18E-07 6.06E-07 7.97E-07 6.45E-07
6.50E-05 2.17E-04
0.1667 0.0000 0.5000 1 6.80309E-04 kpt; spin; max resid(k); each band:
4.62E-07 8.04E-07 7.73E-07 2.16E-07 8.26E-07 5.10E-07 6.36E-07 2.23E-07
2.42E-07 1.00E-06 2.90E-07 3.66E-07 2.12E-07 3.31E-07 4.01E-07 4.02E-07
3.20E-07 4.25E-07 4.32E-07 5.14E-07 2.95E-07 3.32E-07 2.81E-07 2.49E-07
4.82E-07 2.55E-07 8.49E-07 6.59E-07 6.07E-07 6.73E-07 1.65E-07 3.98E-07
1.87E-07 7.56E-07 2.80E-07 5.17E-07 4.24E-07 2.25E-07 5.54E-07 3.32E-07
4.90E-07 8.52E-07 9.29E-07 7.43E-07 5.28E-07 2.60E-07 4.83E-07 6.68E-07
1.24E-05 6.80E-04
0.2222 0.0000 0.5000 1 3.47207E-05 kpt; spin; max resid(k); each band:
4.52E-07 8.15E-07 6.14E-07 4.32E-07 4.82E-07 3.77E-07 5.23E-07 5.22E-07
6.34E-07 7.94E-07 2.13E-07 2.00E-07 2.93E-07 2.46E-07 1.91E-07 5.85E-07
3.64E-07 2.26E-07 2.61E-07 2.91E-07 4.13E-07 3.57E-07 2.99E-07 2.27E-07
9.57E-07 7.42E-07 2.66E-07 5.84E-07 2.12E-07 2.76E-07 5.56E-07 8.62E-07
3.16E-07 2.45E-07 2.06E-07 3.94E-07 2.65E-07 2.29E-07 4.82E-07 5.60E-07
4.26E-07 6.24E-07 3.83E-07 4.03E-07 3.86E-07 3.59E-07 3.78E-07 9.18E-07
3.47E-05 1.01E-05
0.2778 0.0000 0.5000 1 1.31419E-04 kpt; spin; max resid(k); each band:
2.47E-07 3.00E-07 6.53E-07 9.09E-07 6.46E-07 8.76E-07 8.88E-07 3.17E-07
6.22E-07 3.48E-07 4.36E-07 3.36E-07 2.29E-07 4.09E-07 5.82E-07 5.51E-07
3.92E-07 4.01E-07 5.52E-07 4.26E-07 2.29E-07 3.07E-07 2.17E-07 3.01E-07
4.75E-07 2.24E-07 3.22E-07 9.27E-07 8.55E-07 9.75E-07 4.22E-07 2.03E-07
1.61E-07 3.22E-07 3.23E-07 2.45E-07 2.77E-07 2.39E-07 4.65E-07 9.28E-07
3.84E-07 9.43E-07 4.05E-07 6.14E-07 7.58E-07 5.61E-07 8.90E-07 5.14E-07
4.22E-06 1.31E-04
0.3333 0.0000 0.5000 1 2.67545E-05 kpt; spin; max resid(k); each band:
3.98E-07 4.22E-07 6.02E-07 5.60E-08 3.93E-07 3.23E-07 2.22E-07 9.82E-07
4.61E-07 2.30E-07 5.76E-07 8.94E-07 3.37E-07 8.24E-07 2.64E-07 2.45E-07
8.86E-07 6.14E-07 2.48E-07 3.50E-07 2.94E-07 6.35E-07 9.51E-07 2.51E-07
5.79E-07 2.34E-07 3.39E-07 2.71E-07 8.00E-07 7.15E-07 7.72E-07 8.58E-07
2.97E-07 4.38E-07 1.73E-07 8.71E-07 8.13E-07 3.40E-07 3.30E-07 2.65E-07
5.70E-07 6.50E-07 3.73E-07 9.04E-07 3.19E-07 2.71E-07 5.58E-07 9.75E-07
2.58E-06 2.68E-05
0.3889 0.0000 0.5000 1 3.21466E-05 kpt; spin; max resid(k); each band:
5.65E-07 8.02E-07 9.09E-07 8.31E-07 4.73E-07 6.43E-07 6.18E-07 6.38E-07
7.01E-07 6.74E-07 3.68E-07 3.02E-07 7.54E-07 2.04E-07 3.34E-07 9.93E-07
3.28E-07 4.27E-07 3.45E-07 2.73E-07 2.83E-07 8.01E-07 8.14E-07 2.15E-07
6.21E-07 2.69E-07 1.57E-07 2.33E-07 2.59E-07 8.56E-07 3.07E-07 6.06E-07
1.77E-07 3.02E-07 9.06E-07 9.07E-07 9.96E-07 2.34E-07 2.47E-07 3.40E-07
5.93E-07 2.62E-07 4.96E-07 5.32E-07 3.90E-07 8.56E-07 8.81E-07 4.89E-07
9.12E-06 3.21E-05
0.4444 0.0000 0.5000 1 6.85367E-06 kpt; spin; max resid(k); each band:
5.96E-07 5.34E-07 3.62E-07 5.13E-07 6.98E-07 3.69E-07 5.13E-07 2.80E-07
3.76E-07 8.73E-07 8.91E-07 4.26E-07 9.04E-07 1.48E-07 1.89E-07 9.17E-07
5.68E-07 1.33E-07 3.89E-07 7.19E-07 9.03E-07 5.80E-07 8.71E-07 2.79E-07
6.04E-07 1.99E-07 3.07E-07 5.45E-07 5.90E-07 4.18E-07 4.06E-07 8.48E-07
5.38E-07 2.16E-07 3.18E-07 7.43E-07 2.91E-07 3.31E-07 5.46E-07 6.97E-07
9.07E-07 3.11E-07 3.61E-07 3.84E-07 3.16E-07 7.67E-07 8.20E-07 4.51E-07
6.85E-06 4.81E-06
0.5000 0.0000 0.5000 1 5.79515E-06 kpt; spin; max resid(k); each band:
3.36E-07 8.64E-07 2.44E-07 8.99E-07 3.50E-07 5.27E-07 4.02E-07 7.85E-07
1.96E-07 3.56E-07 2.32E-07 5.32E-07 2.91E-07 6.55E-07 2.09E-07 6.09E-07
4.73E-07 9.72E-07 2.10E-07 2.35E-07 2.36E-07 4.88E-07 2.92E-07 8.80E-07
2.57E-07 3.68E-07 1.66E-07 4.70E-07 3.48E-07 7.29E-07 2.49E-07 4.06E-07
3.32E-07 6.15E-07 2.31E-07 4.11E-07 2.27E-07 5.04E-07 2.72E-07 4.35E-07
2.82E-07 6.06E-07 4.50E-07 5.64E-07 3.20E-07 4.04E-07 8.42E-07 5.51E-07
2.36E-06 5.80E-06
0.5455 0.0000 0.4545 1 5.95399E-05 kpt; spin; max resid(k); each band:
4.82E-07 6.28E-07 2.71E-07 6.44E-07 7.15E-07 4.85E-07 9.23E-07 3.90E-07
3.01E-07 1.84E-07 8.47E-07 4.57E-07 2.22E-07 6.91E-07 3.13E-07 4.74E-07
8.87E-07 2.98E-07 2.90E-07 3.32E-07 2.85E-07 6.57E-07 9.17E-07 7.73E-07
9.21E-07 5.54E-07 2.85E-07 3.60E-07 6.47E-07 8.91E-07 2.48E-07 4.37E-07
3.67E-07 3.21E-07 9.27E-07 3.84E-07 2.24E-07 2.15E-07 3.82E-07 4.18E-07
3.80E-07 3.53E-07 2.04E-07 9.19E-07 8.86E-07 6.64E-07 6.52E-07 6.92E-07
1.02E-05 5.95E-05
0.5909 0.0000 0.4091 1 3.11493E-04 kpt; spin; max resid(k); each band:
4.00E-07 8.39E-07 6.01E-07 7.22E-07 7.40E-07 3.00E-07 4.05E-07 3.10E-07
9.74E-07 2.09E-07 2.29E-07 3.04E-07 3.65E-07 3.75E-07 3.95E-07 5.78E-07
2.57E-07 4.72E-07 3.76E-07 2.50E-07 8.48E-07 7.96E-07 3.05E-07 3.24E-07
3.89E-07 7.06E-07 2.71E-07 1.77E-07 4.25E-07 3.46E-07 3.11E-07 2.34E-07
2.62E-07 2.31E-07 9.11E-07 2.27E-07 1.88E-07 2.22E-07 2.04E-07 4.38E-07
5.83E-07 6.98E-07 9.58E-07 6.78E-07 9.03E-07 6.36E-07 6.41E-07 5.26E-07
2.43E-05 3.11E-04
0.6364 0.0000 0.3636 1 3.77089E-04 kpt; spin; max resid(k); each band:
2.66E-07 7.05E-07 3.98E-07 9.53E-07 6.97E-07 3.56E-07 6.13E-07 4.55E-07
4.68E-07 9.74E-07 9.71E-07 2.27E-07 3.47E-07 8.92E-07 9.93E-07 2.28E-07
5.10E-07 2.02E-07 2.21E-07 4.87E-07 3.43E-07 8.06E-07 7.23E-07 2.87E-07
2.65E-07 8.89E-07 3.46E-07 7.92E-07 6.19E-07 4.09E-07 9.04E-07 2.85E-07
3.81E-07 3.38E-07 3.54E-07 3.18E-07 3.91E-07 1.75E-07 1.45E-07 3.95E-07
5.43E-07 3.79E-07 3.42E-07 4.90E-07 7.93E-07 5.50E-07 5.31E-07 7.29E-07
9.67E-05 3.77E-04
0.6818 0.0000 0.3182 1 1.29322E-04 kpt; spin; max resid(k); each band:
6.80E-07 1.90E-07 1.67E-07 6.78E-07 8.05E-08 9.69E-07 9.74E-08 7.66E-07
2.60E-07 5.66E-08 5.35E-07 6.77E-07 2.13E-07 4.16E-07 7.37E-07 3.81E-07
8.03E-07 3.84E-07 5.40E-07 5.04E-07 2.03E-07 2.63E-07 3.69E-07 3.04E-07
2.24E-07 2.33E-07 8.98E-07 1.54E-07 7.39E-07 3.12E-07 2.67E-07 2.92E-07
8.18E-07 5.42E-07 2.88E-07 2.17E-07 8.47E-07 2.59E-07 4.29E-07 7.27E-07
5.14E-07 6.63E-07 2.36E-07 6.38E-07 4.00E-07 5.92E-07 4.84E-07 8.28E-07
2.62E-06 1.29E-04
outwf : prtvol=0 or 1, do not print more k-points.
prteigrs : about to open file tz2_2_MPI4o_DS12_EIG
Eigenvalues ( eV ) for nkpt= 62 k points:
kpt# 1, nband= 50, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-33.53891 -33.53891 -33.39949 -33.39949 -32.37898 -32.37898 -32.24002 -32.24001
-32.18215 -32.18215 -21.68845 -21.68844 -21.64652 -21.64651 -18.96875 -18.96875
-18.92842 -18.92842 -18.91002 -18.91002 -9.49417 -9.49417 -8.79498 -8.79498
-7.59475 -7.59475 -1.55779 -1.55779 -0.97788 -0.97787 -0.04454 -0.04454
0.17491 0.17491 1.25353 1.25353 1.79324 1.79324 3.55160 3.55160
5.01562 5.01562 5.91505 5.91506 6.91514 6.91515 9.97303 9.97305
10.93594 11.03472
kpt# 2, nband= 50, wtk= 1.00000, kpt= 0.4444 0.0000 0.0000 (reduced coord)
-33.68450 -33.68427 -33.54524 -33.54515 -32.49225 -32.49209 -32.43810 -32.43746
-32.22022 -32.22001 -21.73046 -21.73032 -21.68260 -21.68252 -18.99478 -18.99455
-18.98714 -18.98697 -18.92011 -18.92004 -9.53949 -9.53792 -8.82187 -8.81722
-7.53216 -7.53095 -1.55639 -1.51567 -0.97059 -0.95220 -0.04072 -0.03140
0.20942 0.29323 1.25967 1.26957 1.79709 1.79882 3.53846 3.56849
5.00458 5.01808 5.85774 5.86349 6.95368 6.95418 9.93350 9.94124
10.70458 10.79295
kpt# 3, nband= 50, wtk= 1.00000, kpt= 0.3889 0.0000 0.0000 (reduced coord)
-33.53380 -33.53288 -33.44662 -33.44636 -32.34755 -32.34712 -32.31617 -32.31606
-32.15429 -32.15392 -21.68494 -21.68448 -21.65633 -21.65627 -18.96377 -18.96295
-18.94875 -18.94868 -18.90118 -18.90092 -9.65872 -9.65679 -8.88036 -8.87360
-7.37263 -7.36924 -1.51518 -1.42739 -0.90605 -0.89380 0.01235 0.01696
0.37000 0.50745 1.29010 1.31058 1.81413 1.81557 3.52639 3.58683
4.98036 5.01029 5.71094 5.72662 7.07134 7.07457 9.80786 9.81420
10.32367 10.35906
kpt# 4, nband= 50, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-33.55364 -33.55227 -33.52728 -33.52663 -32.44075 -32.43975 -32.28505 -32.28476
-32.18496 -32.18454 -21.68462 -21.68362 -21.68016 -21.68013 -18.98456 -18.98364
-18.94561 -18.94526 -18.91073 -18.91050 -9.82040 -9.81907 -8.94942 -8.94271
-7.17177 -7.16576 -1.43228 -1.29335 -0.78573 -0.76493 0.12115 0.12501
0.58663 0.75971 1.34757 1.37665 1.84182 1.84599 3.49655 3.58325
4.92244 4.97234 5.51912 5.54460 7.25726 7.26739 9.54053 9.54954
9.98749 10.00675
kpt# 5, nband= 50, wtk= 1.00000, kpt= 0.2778 0.0000 0.0000 (reduced coord)
-33.62623 -33.62526 -33.57906 -33.57752 -32.47009 -32.46995 -32.42221 -32.42200
-32.27557 -32.27490 -21.71267 -21.71237 -21.69438 -21.69363 -18.98770 -18.98680
-18.97315 -18.97311 -18.93497 -18.93429 -9.99286 -9.99230 -9.01941 -9.01368
-6.97120 -6.96311 -1.29525 -1.10774 -0.62205 -0.54898 0.27928 0.28843
0.80794 0.99050 1.44217 1.46525 1.87840 1.89952 3.43327 3.52446
4.81772 4.87902 5.33089 5.35971 7.50426 7.52105 9.21066 9.22442
9.75522 9.77094
kpt# 6, nband= 50, wtk= 1.00000, kpt= 0.2222 0.0000 0.0000 (reduced coord)
-33.73543 -33.73472 -33.57189 -33.56992 -32.57058 -32.57026 -32.46277 -32.46226
-32.27684 -32.27519 -21.74386 -21.74372 -21.69161 -21.69066 -19.01062 -19.01058
-18.98343 -18.98338 -18.93717 -18.93574 -10.15368 -10.15366 -9.08553 -9.08103
-6.79641 -6.78744 -1.09625 -0.86231 -0.42151 -0.27468 0.47609 0.49545
1.00105 1.15047 1.55488 1.56212 1.92028 1.97727 3.33547 3.37877
4.69741 4.73268 5.15096 5.18087 7.79667 7.81600 8.99082 9.00096
9.50993 9.51236
kpt# 7, nband= 50, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
-33.83452 -33.83450 -33.59711 -33.59650 -32.67546 -32.67523 -32.47951 -32.47911
-32.34471 -32.34428 -21.77239 -21.77225 -21.70258 -21.70227 -19.03827 -19.03816
-18.98921 -18.98865 -18.95248 -18.95205 -10.28913 -10.28883 -9.14298 -9.13970
-6.65994 -6.65160 -0.84296 -0.55729 -0.22236 0.03351 0.69183 0.72636
1.17015 1.25040 1.61177 1.64783 1.93192 2.04392 3.15318 3.22182
4.58639 4.62289 4.96152 4.99832 8.11224 8.12580 8.87838 8.87969
9.20496 9.22538
kpt# 8, nband= 50, wtk= 1.00000, kpt= 0.1111 0.0000 0.0000 (reduced coord)
-33.62328 -33.62314 -33.33434 -33.33399 -32.45886 -32.45861 -32.25940 -32.25921
-32.04228 -32.04213 -21.70744 -21.70740 -21.62067 -21.62009 -18.98675 -18.98646
-18.93166 -18.93163 -18.87712 -18.87643 -10.39036 -10.39003 -9.18744 -9.18532
-6.56443 -6.55808 -0.56199 -0.21000 -0.07152 0.33859 0.88923 0.95020
1.32956 1.33734 1.63528 1.67893 1.86474 2.01663 2.91365 3.08700
4.48821 4.58480 4.82193 4.86410 8.36652 8.40285 8.53734 8.59447
9.15592 9.21630
kpt# 9, nband= 50, wtk= 1.00000, kpt= 0.0556 0.0000 0.0000 (reduced coord)
-33.78213 -33.78211 -33.28642 -33.28598 -32.66202 -32.66201 -32.19005 -32.18991
-32.09793 -32.09728 -21.75184 -21.75184 -21.61280 -21.61259 -19.03480 -19.03477
-18.91856 -18.91854 -18.88776 -18.88769 -10.45278 -10.45258 -9.21555 -9.21451
-6.50837 -6.50495 -0.30034 -0.03609 0.16008 0.53719 1.02949 1.12350
1.40481 1.43533 1.68082 1.68340 1.77524 1.86964 2.74801 2.90287
4.42189 4.48059 4.84105 4.84996 8.12038 8.13880 8.59079 8.62118
9.43251 9.66474
kpt# 10, nband= 50, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-33.90215 -33.90214 -33.37251 -33.37251 -32.78498 -32.78498 -32.23951 -32.23951
-32.20016 -32.20016 -21.78463 -21.78462 -21.63733 -21.63733 -19.06569 -19.06568
-18.93323 -18.93323 -18.91309 -18.91309 -10.47380 -10.47380 -9.22491 -9.22491
-6.48896 -6.48896 -0.11077 -0.11077 0.45332 0.45332 1.15527 1.15528
1.43096 1.43096 1.70493 1.70493 1.76425 1.76425 2.74278 2.74278
4.40673 4.40674 4.87706 4.87706 7.97512 7.97513 8.63715 8.63716
9.76252 9.79186
kpt# 11, nband= 50, wtk= 1.00000, kpt= 0.0303 0.0303 0.0000 (reduced coord)
-33.78044 -33.78018 -33.32161 -33.32112 -32.65401 -32.65374 -32.23070 -32.23041
-32.12586 -32.12545 -21.75292 -21.75280 -21.62313 -21.62304 -19.03314 -19.03302
-18.92817 -18.92802 -18.89482 -18.89474 -10.45504 -10.45484 -9.21661 -9.21562
-6.50637 -6.50314 -0.28745 -0.03664 0.17855 0.54037 1.02986 1.14501
1.37874 1.46047 1.66668 1.71196 1.75500 1.86555 2.74223 2.89283
4.41890 4.47463 4.84443 4.85158 8.10539 8.12257 8.59590 8.62442
9.40571 9.48077
kpt# 12, nband= 50, wtk= 1.00000, kpt= 0.0606 0.0606 0.0000 (reduced coord)
-33.61767 -33.61692 -33.29131 -33.29120 -32.46764 -32.46679 -32.25283 -32.25257
-31.99206 -31.99198 -21.70823 -21.70790 -21.60716 -21.60680 -18.98540 -18.98518
-18.92962 -18.92940 -18.86514 -18.86451 -10.39921 -10.39888 -9.19136 -9.18936
-6.55635 -6.55027 -0.52867 -0.15427 -0.07884 0.35570 0.86283 1.11044
1.21005 1.44302 1.58580 1.67451 1.85341 2.01358 2.88100 3.09326
4.47225 4.58023 4.81887 4.85025 8.37901 8.44671 8.49353 8.58416
9.12372 9.18621
kpt# 13, nband= 50, wtk= 1.00000, kpt= 0.0909 0.0909 0.0000 (reduced coord)
-33.65737 -33.65643 -33.45388 -33.45324 -32.46977 -32.46899 -32.36127 -32.36068
-32.14153 -32.14112 -21.71801 -21.71800 -21.65408 -21.65394 -18.98870 -18.98823
-18.96152 -18.96112 -18.90031 -18.90010 -10.30836 -10.30804 -9.15111 -9.14802
-6.64132 -6.63316 -0.78443 -0.46405 -0.24702 0.04121 0.68184 0.99809
1.07704 1.33888 1.49920 1.62195 1.94197 2.04610 3.08031 3.32720
4.52024 4.64495 4.93479 4.94185 8.25257 8.26348 8.85582 8.90355
8.95776 9.02483
kpt# 14, nband= 50, wtk= 1.00000, kpt= 0.1212 0.1212 0.0000 (reduced coord)
-33.58430 -33.58290 -33.45008 -33.44941 -32.43161 -32.43040 -32.30390 -32.30307
-32.18710 -32.18609 -21.69828 -21.69777 -21.65759 -21.65699 -18.97662 -18.97557
-18.94409 -18.94380 -18.91190 -18.91155 -10.18598 -10.18582 -9.09806 -9.09379
-6.76321 -6.75397 -1.01075 -0.72166 -0.49289 -0.28871 0.50262 0.81071
0.93760 1.18220 1.43470 1.54793 1.92491 1.96972 3.30999 3.59006
4.59910 4.75322 5.06892 5.10293 8.08418 8.10558 8.65987 8.66993
9.38212 9.38681
kpt# 15, nband= 50, wtk= 1.00000, kpt= 0.1515 0.1515 0.0000 (reduced coord)
-33.56781 -33.56612 -33.41052 -33.40895 -32.40374 -32.40201 -32.30307 -32.30232
-32.13929 -32.13746 -21.69439 -21.69373 -21.64613 -21.64530 -18.97061 -18.96924
-18.94287 -18.94203 -18.90097 -18.90007 -10.03853 -10.03802 -9.03439 -9.02878
-6.92217 -6.91284 -1.18267 -0.90889 -0.75649 -0.58426 0.31112 0.61308
0.73439 0.98158 1.37649 1.44735 1.82109 1.85221 3.56084 3.83119
4.75591 4.92489 5.18568 5.25120 7.99851 8.02736 8.43910 8.45154
9.69618 9.70611
kpt# 16, nband= 50, wtk= 1.00000, kpt= 0.1818 0.1818 0.0000 (reduced coord)
-33.56603 -33.56547 -33.46367 -33.46226 -32.40156 -32.39878 -32.31770 -32.31594
-32.22373 -32.22299 -21.69428 -21.69318 -21.66512 -21.66408 -18.97130 -18.96954
-18.94579 -18.94554 -18.92128 -18.92018 -9.87582 -9.87436 -8.96059 -8.95340
-7.11406 -7.10527 -1.29638 -1.02537 -0.98815 -0.81657 0.09842 0.39724
0.52304 0.76381 1.28834 1.32700 1.68004 1.71866 3.81829 4.03262
4.98085 5.13121 5.29638 5.38852 7.99521 8.03687 8.27974 8.30520
9.88455 9.90255
kpt# 17, nband= 50, wtk= 1.00000, kpt= 0.2121 0.2121 0.0000 (reduced coord)
-33.61526 -33.61484 -33.50443 -33.50252 -32.44184 -32.44008 -32.37309 -32.37084
-32.26753 -32.26663 -21.71125 -21.71018 -21.67773 -21.67699 -18.98154 -18.97966
-18.96150 -18.96128 -18.93217 -18.93153 -9.71280 -9.70993 -8.87278 -8.86368
-7.33045 -7.32224 -1.37003 -1.15734 -1.08099 -0.96573 -0.12688 0.16632
0.35314 0.56517 1.14870 1.18813 1.53571 1.57580 4.07259 4.20982
5.23089 5.34500 5.42114 5.53626 8.04670 8.11693 8.21817 8.27576
9.96748 9.98122
kpt# 18, nband= 50, wtk= 1.00000, kpt= 0.2424 0.2424 0.0000 (reduced coord)
-33.63343 -33.63217 -33.55443 -33.55177 -32.47890 -32.47620 -32.39194 -32.39007
-32.28003 -32.27906 -21.71681 -21.71630 -21.69001 -21.68964 -18.99297 -18.99163
-18.96752 -18.96595 -18.93648 -18.93617 -9.57032 -9.56571 -8.76235 -8.75080
-7.55954 -7.55183 -1.43569 -1.23395 -1.10525 -1.02164 -0.34687 -0.06652
0.25751 0.42097 0.97593 1.01705 1.40388 1.43430 4.30851 4.37816
5.44627 5.52538 5.60303 5.69936 8.11945 8.17955 8.34400 8.39543
9.96349 10.00510
kpt# 19, nband= 50, wtk= 1.00000, kpt= 0.2727 0.2727 0.0000 (reduced coord)
-33.69656 -33.69519 -33.61435 -33.61130 -32.52754 -32.52518 -32.47821 -32.47722
-32.31323 -32.31189 -21.73639 -21.73558 -21.70624 -21.70582 -19.00554 -19.00434
-18.98919 -18.98751 -18.94598 -18.94583 -9.46833 -9.46207 -8.62186 -8.60702
-7.78717 -7.78055 -1.49646 -1.22729 -1.11432 -0.99871 -0.54846 -0.28930
0.24872 0.36788 0.78738 0.83416 1.28748 1.30504 4.48591 4.55433
5.56915 5.70653 5.80069 5.86487 8.23210 8.27490 8.58589 8.62169
9.86062 9.87608
kpt# 20, nband= 50, wtk= 1.00000, kpt= 0.3030 0.3030 0.0000 (reduced coord)
-33.76138 -33.75772 -33.68433 -33.68175 -32.63085 -32.62712 -32.42551 -32.42402
-32.41127 -32.41000 -21.74628 -21.74584 -21.73104 -21.73018 -19.03210 -19.03006
-18.98144 -18.97864 -18.96967 -18.96931 -9.41380 -9.40648 -8.46169 -8.44109
-7.99420 -7.99147 -1.53570 -1.16793 -1.11821 -0.92211 -0.71808 -0.48394
0.31005 0.41800 0.60176 0.67471 1.19311 1.20513 4.59311 4.70416
5.63342 5.85592 5.94499 5.99309 8.39672 8.43064 8.87771 8.90369
9.59629 9.60987
kpt# 21, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-33.62998 -33.62637 -33.54796 -33.54649 -32.45368 -32.44994 -32.39420 -32.39279
-32.31913 -32.31620 -21.71484 -21.71414 -21.69217 -21.69110 -18.98563 -18.98375
-18.96653 -18.96519 -18.94636 -18.94478 -9.39840 -9.39071 -8.35838 -8.32723
-8.11720 -8.10950 -1.54750 -1.12070 -1.11511 -0.88099 -0.77618 -0.58920
0.39672 0.45428 0.50723 0.58871 1.15250 1.16132 4.63411 4.76426
5.65492 5.93257 5.98865 6.03775 8.53068 8.56143 9.13505 9.17328
9.24136 9.25587
kpt# 22, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.1000 (reduced coord)
-33.74691 -33.74254 -33.68830 -33.68583 -32.59222 -32.58755 -32.47848 -32.47701
-32.44755 -32.44748 -21.74839 -21.74792 -21.73428 -21.73313 -19.02186 -19.01978
-18.99195 -18.98985 -18.97794 -18.97750 -9.39838 -9.39070 -8.35826 -8.32709
-8.11721 -8.10950 -1.57201 -1.15448 -1.14615 -0.90825 -0.81653 -0.62965
0.45655 0.51995 0.58773 0.66559 1.20164 1.20856 4.55752 4.69922
5.55864 5.84633 5.93076 5.97777 8.56485 8.59051 9.17807 9.20385
9.26067 9.27122
kpt# 23, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.2000 (reduced coord)
-33.67292 -33.66832 -33.61106 -33.60851 -32.53423 -32.52943 -32.38549 -32.38527
-32.34639 -32.34502 -21.72420 -21.72376 -21.71085 -21.70948 -19.00857 -19.00632
-18.96991 -18.96766 -18.95306 -18.95268 -9.39761 -9.38997 -8.35726 -8.32610
-8.11632 -8.10859 -1.63055 -1.24314 -1.20815 -0.97212 -0.90875 -0.71942
0.61850 0.69039 0.77898 0.85689 1.33134 1.33504 4.35356 4.52437
5.31744 5.62772 5.78314 5.82755 8.67169 8.68427 9.28563 9.29833
9.29948 9.35387
kpt# 24, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.3000 (reduced coord)
-33.49131 -33.48901 -33.48630 -33.48403 -32.35234 -32.35005 -32.27149 -32.26917
-32.25517 -32.25382 -21.67647 -21.67482 -21.67377 -21.67347 -18.95743 -18.95515
-18.94127 -18.93893 -18.92928 -18.92901 -9.39661 -9.38900 -8.35577 -8.32458
-8.11503 -8.10727 -1.69649 -1.33575 -1.27800 -1.04138 -1.00498 -0.81052
0.82166 0.90252 0.99916 1.08469 1.49645 1.50030 4.08787 4.29442
5.02983 5.36562 5.60307 5.64828 8.82910 8.83356 9.32435 9.40683
9.43316 9.45504
kpt# 25, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.4000 (reduced coord)
-33.53475 -33.53394 -33.51229 -33.50891 -32.40440 -32.40287 -32.29479 -32.29321
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0.98817 1.07749 1.17438 1.26870 1.63936 1.64821 3.85193 4.09140
4.79637 5.15516 5.45673 5.50409 8.98373 9.00837 9.35921 9.49255
9.52861 9.54500
kpt# 26, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.5000 (reduced coord)
-33.65837 -33.65696 -33.60682 -33.60132 -32.47880 -32.47798 -32.42013 -32.41760
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-18.97826 -18.97558 -18.96862 -18.96826 -9.39610 -9.38852 -8.35475 -8.32357
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1.05320 1.14604 1.24186 1.33958 1.69793 1.71069 3.75330 4.00796
4.70490 5.07408 5.40001 5.44829 9.06342 9.10126 9.37332 9.52533
9.56365 9.58252
kpt# 27, nband= 50, wtk= 1.00000, kpt= 0.3030 0.3030 0.5000 (reduced coord)
-33.56451 -33.56284 -33.47826 -33.47684 -32.40289 -32.40204 -32.32475 -32.32396
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9.27105 9.32783
kpt# 56, nband= 50, wtk= 1.00000, kpt= 0.9545 0.0000 0.0455 (reduced coord)
-33.77989 -33.77978 -33.34118 -33.34071 -32.65391 -32.65388 -32.23126 -32.23125
-32.14923 -32.14886 -21.75263 -21.75246 -21.62876 -21.62872 -19.03319 -19.03315
-18.92808 -18.92788 -18.90119 -18.90115 -10.45825 -10.45808 -9.22227 -9.22142
-6.49841 -6.49559 -0.26574 -0.05552 0.23294 0.54816 1.04936 1.13220
1.42519 1.44447 1.64379 1.71141 1.80582 1.83672 2.72745 2.86295
4.40849 4.45580 4.84957 4.85364 8.09041 8.10470 8.59398 8.61610
9.45481 9.52658
kpt# 57, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.0000 (reduced coord)
-33.90215 -33.90214 -33.37251 -33.37251 -32.78499 -32.78499 -32.23951 -32.23951
-32.20016 -32.20016 -21.78462 -21.78462 -21.63733 -21.63733 -19.06569 -19.06569
-18.93323 -18.93322 -18.91309 -18.91309 -10.47380 -10.47380 -9.22491 -9.22491
-6.48896 -6.48896 -0.11077 -0.11077 0.45332 0.45332 1.15527 1.15528
1.43096 1.43096 1.70493 1.70493 1.76425 1.76425 2.74278 2.74278
4.40673 4.40674 4.87706 4.87706 7.97511 7.97512 8.63713 8.63715
9.76251 9.78594
kpt# 58, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.1000 (reduced coord)
-33.71200 -33.71155 -33.43798 -33.43798 -32.58049 -32.58049 -32.27378 -32.27378
-32.22060 -32.22009 -21.73436 -21.73410 -21.65542 -21.65542 -19.01443 -19.01443
-18.93481 -18.93481 -18.92378 -18.92345 -10.46679 -10.46679 -9.24170 -9.24170
-6.47087 -6.47087 -0.15869 -0.15869 0.49003 0.49003 1.12686 1.12687
1.42160 1.42161 1.74720 1.74720 1.77893 1.77901 2.73076 2.73076
4.38064 4.38064 4.86332 4.86362 8.05565 8.05566 8.58954 8.58958
9.72707 9.76098
kpt# 59, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.2000 (reduced coord)
-33.88795 -33.88719 -33.83502 -33.83502 -32.72875 -32.72875 -32.65127 -32.65127
-32.51375 -32.51303 -21.78929 -21.78919 -21.76963 -21.76963 -19.05252 -19.05251
-19.03447 -19.03446 -18.99631 -18.99622 -10.44780 -10.44780 -9.28594 -9.28594
-6.42399 -6.42399 -0.26661 -0.26660 0.56695 0.56695 1.06862 1.06862
1.39901 1.39902 1.81361 1.81373 1.84171 1.84171 2.69680 2.69680
4.30939 4.30940 4.82175 4.82224 8.23047 8.23048 8.53779 8.53782
9.59335 9.62404
kpt# 60, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.3000 (reduced coord)
-34.00309 -34.00235 -33.92709 -33.92709 -32.83408 -32.83407 -32.74596 -32.74596
-32.64985 -32.64865 -21.82248 -21.82222 -21.79838 -21.79838 -19.07831 -19.07830
-19.05481 -19.05481 -19.02852 -19.02841 -10.42260 -10.42259 -9.34108 -9.34107
-6.36658 -6.36657 -0.37988 -0.37988 0.63886 0.63886 1.02076 1.02076
1.37578 1.37579 1.85344 1.85355 1.94013 1.94013 2.65748 2.65748
4.22528 4.22529 4.77144 4.77193 8.23628 8.23630 8.78751 8.78752
9.45612 9.46944
kpt# 61, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.4000 (reduced coord)
-33.86803 -33.86792 -33.70734 -33.70734 -32.70075 -32.70075 -32.53612 -32.53603
-32.51433 -32.51433 -21.78367 -21.78346 -21.73733 -21.73732 -19.04442 -19.04442
-19.00066 -19.00047 -18.99350 -18.99350 -10.40060 -10.40060 -9.38627 -9.38626
-6.32045 -6.32044 -0.46223 -0.46223 0.68257 0.68257 0.99842 0.99842
1.35964 1.35964 1.88451 1.88458 2.01059 2.01059 2.62880 2.62880
4.15948 4.15949 4.73297 4.73327 8.17821 8.17824 9.20828 9.20829
9.38590 9.39077
kpt# 62, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.5000 (reduced coord)
-33.92759 -33.92758 -33.89464 -33.89463 -32.74716 -32.74716 -32.70899 -32.70899
-32.62667 -32.62666 -21.79901 -21.79901 -21.79255 -21.79255 -19.05817 -19.05817
-19.04442 -19.04442 -19.02299 -19.02298 -10.39183 -10.39183 -9.40388 -9.40387
-6.30297 -6.30297 -0.49245 -0.49244 0.69548 0.69549 0.99351 0.99351
1.35378 1.35378 1.89570 1.89571 2.03366 2.03366 2.61821 2.61821
4.13299 4.13300 4.71779 4.71780 8.14494 8.14495 9.35040 9.35042
9.38651 9.38663
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
)Next maximum= 1.2332E+00 at reduced coord. 0.6333 0.4000 0.2708
) Minimum= 6.8086E-04 at reduced coord. 0.0000 0.0000 0.4792
)Next minimum= 6.8325E-04 at reduced coord. 0.0000 0.0000 0.5000
Integrated= 3.8000E+01
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 236
message: |
xgScalapack in auto mode
...
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Unit cell volume ucvol= 8.4011309E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 15.000 => boxcut(ratio)= 2.00045
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3
wfconv: 50 bands initialized randomly with npw= 2338, for ikpt= 1
wfconv: 50 bands initialized randomly with npw= 2338, for ikpt= 2
wfconv: 50 bands initialized randomly with npw= 2338, for ikpt= 3
wfconv: 50 bands initialized randomly with npw= 2340, for ikpt= 4
wfconv: 50 bands initialized randomly with npw= 2340, for ikpt= 5
wfconv: 50 bands initialized randomly with npw= 2340, for ikpt= 6
wfconv: 50 bands initialized randomly with npw= 2344, for ikpt= 7
wfconv: 50 bands initialized randomly with npw= 2340, for ikpt= 8
wfconv: 50 bands initialized randomly with npw= 2340, for ikpt= 9
About to read data(r) from: tz2_2_MPI4o_DS11_DEN
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a density | input file contains a density
. ABINIT code version 9.7.5 | ABINIT code version 9.7.5
. date 20220704 bantot 1650 natom 3 | date 20220704 bantot 1200 natom 3
nkpt 33 nsym 6 ngfft 30, 30, 48 | nkpt 30 nsym 6 ngfft 30, 30, 48
ntypat 3 ecut_eff 15.0000000 | ntypat 3 ecut_eff 15.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
7.2708029 4.1978000 0.0000000 | 7.2708029 4.1978000 0.0000000
-7.2708029 4.1978000 0.0000000 | -7.2708029 4.1978000 0.0000000
0.0000000 0.0000000 13.7627000 | 0.0000000 0.0000000 13.7627000
symafm: | symafm:
1 1 1 1 1 1 | 1 1 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
typat: | typat:
1 2 3 | 1 2 3
so_psp : | so_psp :
1 1 1 | 1 1 1
--- !COMMENT
src_file: m_hdr.F90
src_line: 4445
message: |
input kptrlatt = 0 0 0 0 0 0 0 0 0 /= disk file kptrlatt = 6 0 0 0 6 0 0 0 6
...
--- !COMMENT
src_file: m_hdr.F90
src_line: 4448
message: |
input kptopt = -2 /= disk file kptopt = 1
...
--- !WARNING
src_file: m_hdr.F90
src_line: 4469
message: |
input ival=0 not equal disk file ival=19
...
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
znucl: | znucl:
83.00 52.00 53.00 | 83.00 52.00 53.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 15.0 | pspdat 180423 pspcod 8 zion 15.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 16.0 | pspdat 180423 pspcod 8 zion 16.0
pseudopotential atom type 3: | pseudopotential atom type 3:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 7.0 | pspdat 180423 pspcod 8 zion 7.0
xred: | xred:
0.0000000 0.0000000 0.0019530 | 0.0000000 0.0000000 0.0019530
0.6666667 0.3333333 0.2368670 | 0.6666667 0.3333333 0.2368670
0.3333333 0.6666667 0.7111790 | 0.3333333 0.6666667 0.7111790
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
read_rhor completed. cpu: 0.00 [s] , wall: 0.00 [s] <<< TIME
================================================================================
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 48
ecut(hartree)= 15.000 => boxcut(ratio)= 2.00045
Max number of non-self-consistent loops: 30
k-point: [ 1 / 33 ], spin: 1
Max resid = 5.79249E-01 (exclude nbdbuf bands). One NSCF iteration cpu-time: 1.10 [s] , wall-time: 1.10 [s]
Max resid = 8.83886E-02 (exclude nbdbuf bands). One NSCF iteration cpu-time: 1.09 [s] , wall-time: 1.09 [s]
Max resid = 4.35566E-03 (exclude nbdbuf bands). One NSCF iteration cpu-time: 1.09 [s] , wall-time: 1.09 [s]
Printing residuals every mod(20) iterations...
NSCF loop completed after 8 iterations
-------------------------------------------------------------------------------------------------
Ekinetic = : 0.000000E+00 Ha , 0.000000E+00 eV
Evext_l = : 0.000000E+00 Ha , 0.000000E+00 eV
Evext_nl = : 0.000000E+00 Ha , 0.000000E+00 eV
Epsp_core = : 4.474775E+00 Ha , 1.217648E+02 eV
Ehartree = : 0.000000E+00 Ha , 0.000000E+00 eV
Exc_ks = : -4.906283E+01 Ha , -1.335067E+03 eV
Enn = : -9.984294E+01 Ha , -2.716864E+03 eV
-------------------------------------------------------------------------------------------------
Etot = : -1.444310E+02 Ha , -3.930167E+03 eV
-------------------------------------------------------------------------------------------------
fftdatar_write: About to write data to: tz2_2_MPI4o_DS13_DEN with iomode: IO_MODE_FORTRAN
IO operation completed. cpu: 0.00 [s] , wall: 0.03 [s] <<< TIME
- Creating netcdf file WITHOUT MPI-IO support: tz2_2_MPI4o_DS13_GSR.nc
Compute the partial DOS fractions. This can be time-consuming. Think using natsph and iatsph.
partial_dos_fractions: cpu_time: 100.16[s], walltime: 100.40 [s]
--- !WARNING
src_file: m_epjdos.F90
src_line: 420
message: |
Cannot generate tetrahedron because input kptrlatt == 0.
...
- Creating netcdf file WITHOUT MPI-IO support: tz2_2_MPI4o_DS13_FATBANDS.nc
fatbands_ncwrite: cpu_time: 0.02[s], walltime: 0.06 [s]
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 12.34549724
2 1.90000 11.51630488
3 2.15000 3.44449960
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.047E-08; max= 99.967E-08
0.1667 0.1667 0.5000 1 5.94032E-05 kpt; spin; max resid(k); each band:
7.11E-08 4.33E-07 3.51E-07 7.31E-07 5.51E-07 9.52E-07 5.79E-07 9.95E-08
5.52E-07 1.55E-07 1.49E-07 7.17E-07 6.53E-07 3.86E-07 5.08E-07 2.06E-07
1.53E-07 7.10E-07 1.46E-07 3.72E-07 3.05E-07 4.65E-07 4.47E-07 3.97E-07
9.32E-07 3.66E-07 4.47E-07 3.67E-07 2.79E-07 2.49E-07 7.47E-07 3.68E-07
1.85E-07 2.82E-07 3.81E-07 1.91E-07 2.04E-07 3.15E-07 6.97E-07 2.17E-07
6.09E-07 6.87E-07 5.15E-07 7.30E-07 7.46E-07 6.80E-07 7.33E-07 7.27E-07
5.94E-05 2.02E-05
0.1569 0.1569 0.5000 1 1.48621E-04 kpt; spin; max resid(k); each band:
3.34E-07 8.56E-07 5.40E-07 2.83E-07 7.65E-07 3.36E-07 4.53E-07 8.66E-07
6.18E-07 8.12E-07 4.89E-07 2.89E-07 8.81E-07 7.91E-07 4.15E-07 7.02E-07
2.74E-07 7.37E-07 2.06E-07 2.82E-07 4.01E-07 2.69E-07 3.40E-07 6.27E-07
5.12E-07 2.94E-07 1.87E-07 2.89E-07 7.49E-07 5.62E-07 3.41E-07 4.61E-07
1.91E-07 3.06E-07 7.47E-07 2.15E-07 3.81E-07 1.87E-07 2.80E-07 4.66E-07
6.62E-07 8.08E-07 4.29E-07 4.43E-07 9.07E-07 7.27E-07 6.67E-07 4.61E-07
8.82E-05 1.49E-04
0.1471 0.1471 0.5000 1 2.16163E-04 kpt; spin; max resid(k); each band:
7.15E-08 3.67E-08 8.01E-07 4.61E-07 3.05E-07 2.78E-07 1.25E-07 6.16E-07
8.74E-08 5.08E-08 6.91E-07 6.57E-07 2.53E-07 3.09E-07 1.78E-07 9.74E-07
1.88E-07 2.90E-07 5.01E-07 9.59E-07 4.66E-07 2.31E-07 3.31E-07 5.52E-07
5.54E-07 6.49E-07 2.75E-07 3.74E-07 5.00E-07 2.39E-07 3.12E-07 7.58E-07
2.36E-07 1.91E-07 2.80E-07 3.42E-07 3.01E-07 2.72E-07 4.95E-07 2.94E-07
2.94E-07 4.03E-07 9.19E-07 5.57E-07 3.47E-07 6.30E-07 7.32E-07 8.85E-07
9.27E-05 2.16E-04
0.1373 0.1373 0.5000 1 8.30859E-05 kpt; spin; max resid(k); each band:
2.77E-07 2.83E-07 7.15E-07 8.67E-07 8.09E-07 8.58E-07 9.13E-07 6.66E-07
3.28E-07 2.71E-07 9.86E-07 2.00E-07 2.49E-07 3.69E-07 5.77E-07 3.13E-07
5.13E-07 4.81E-07 2.74E-07 6.11E-07 5.86E-07 3.48E-07 3.45E-07 3.30E-07
7.41E-07 8.57E-07 3.67E-07 3.34E-07 3.51E-07 8.75E-07 2.80E-07 4.32E-07
1.31E-07 7.56E-07 2.19E-07 9.72E-07 1.65E-07 2.77E-07 6.13E-07 3.40E-07
6.43E-07 4.52E-07 9.25E-07 4.20E-07 5.57E-07 7.19E-07 7.02E-07 7.40E-07
9.93E-06 8.31E-05
0.1275 0.1275 0.5000 1 3.35600E-05 kpt; spin; max resid(k); each band:
4.10E-07 7.50E-07 4.28E-07 6.45E-07 9.19E-07 3.02E-07 4.17E-07 1.66E-07
8.38E-07 6.94E-07 2.04E-07 2.04E-07 9.84E-07 3.47E-07 2.68E-07 4.02E-07
2.86E-07 4.08E-07 3.59E-07 3.92E-07 3.92E-07 3.17E-07 3.23E-07 2.98E-07
6.48E-07 9.30E-07 3.55E-07 3.92E-07 2.31E-07 3.11E-07 1.84E-07 3.63E-07
7.20E-07 5.55E-07 1.48E-07 9.72E-07 1.98E-07 1.44E-07 2.38E-07 4.12E-07
4.08E-07 7.07E-07 5.19E-07 8.14E-07 6.02E-07 7.59E-07 6.97E-07 4.41E-07
2.00E-05 3.36E-05
0.1176 0.1176 0.5000 1 6.98582E-05 kpt; spin; max resid(k); each band:
3.24E-07 4.47E-07 6.89E-07 5.64E-07 4.01E-07 5.51E-07 6.29E-07 4.01E-07
6.18E-07 6.05E-07 6.92E-07 9.97E-07 1.91E-07 2.12E-07 7.82E-07 2.39E-07
3.74E-07 2.21E-07 2.75E-07 4.01E-07 3.51E-07 4.22E-07 3.30E-07 3.08E-07
5.29E-07 9.58E-07 8.98E-07 7.88E-07 3.31E-07 3.53E-07 8.29E-07 2.30E-07
8.49E-07 7.44E-07 8.90E-07 2.46E-07 3.53E-07 2.73E-07 2.67E-07 2.63E-07
7.92E-07 7.27E-07 6.16E-07 5.94E-07 4.27E-07 6.03E-07 9.86E-07 8.11E-07
1.31E-05 6.99E-05
0.1078 0.1078 0.5000 1 1.77882E-04 kpt; spin; max resid(k); each band:
7.45E-07 4.71E-07 5.99E-07 1.70E-07 9.03E-07 1.68E-07 5.15E-07 7.82E-07
8.62E-07 1.52E-07 2.97E-07 2.60E-07 5.11E-07 2.49E-07 4.08E-07 7.28E-07
6.71E-07 5.07E-07 4.65E-07 4.11E-07 3.82E-07 2.05E-07 3.18E-07 3.45E-07
5.56E-07 3.61E-07 9.24E-07 2.97E-07 2.08E-07 3.65E-07 2.91E-07 3.70E-07
3.54E-07 1.51E-07 1.84E-07 2.61E-07 9.19E-07 6.11E-07 2.67E-07 4.08E-07
7.40E-07 6.75E-07 4.35E-07 3.55E-07 9.70E-07 8.77E-07 9.11E-07 7.98E-07
1.78E-04 1.26E-04
0.0980 0.0980 0.5000 1 1.14450E-03 kpt; spin; max resid(k); each band:
4.66E-07 2.85E-07 7.44E-07 8.57E-07 4.19E-07 6.58E-07 6.32E-07 8.30E-07
2.76E-07 6.79E-07 9.02E-07 4.72E-07 5.61E-07 4.56E-07 4.21E-07 7.43E-07
3.39E-07 5.33E-07 1.36E-07 3.35E-07 3.04E-07 3.32E-07 2.93E-07 2.48E-07
4.92E-07 1.90E-07 2.23E-07 7.51E-07 1.92E-07 2.38E-07 9.42E-07 8.46E-07
7.08E-07 8.26E-07 2.00E-07 2.70E-07 2.93E-07 2.36E-07 5.01E-07 2.70E-07
7.25E-07 7.97E-07 5.47E-07 8.09E-07 6.41E-07 3.43E-07 9.38E-07 7.80E-07
5.13E-05 1.14E-03
0.0882 0.0882 0.5000 1 8.95933E-04 kpt; spin; max resid(k); each band:
4.05E-07 2.76E-07 5.63E-07 9.12E-07 5.27E-07 5.49E-07 4.10E-07 8.00E-07
2.19E-07 8.10E-07 9.87E-07 5.39E-07 4.97E-07 4.13E-07 4.38E-07 6.65E-07
3.36E-07 5.28E-07 8.24E-07 3.00E-07 3.04E-07 2.61E-07 2.76E-07 2.52E-07
5.22E-07 9.49E-07 2.26E-07 6.32E-07 9.78E-07 2.36E-07 8.47E-07 8.68E-07
5.70E-07 8.47E-07 9.74E-07 2.89E-07 2.64E-07 2.24E-07 4.66E-07 3.15E-07
6.21E-07 6.79E-07 4.90E-07 8.19E-07 5.72E-07 3.57E-07 6.29E-07 6.43E-07
5.69E-05 8.96E-04
0.0784 0.0784 0.5000 1 2.20399E-04 kpt; spin; max resid(k); each band:
8.02E-07 5.35E-07 1.91E-07 5.56E-08 1.91E-07 9.97E-08 9.26E-08 1.19E-07
1.15E-07 8.55E-08 3.53E-07 5.97E-07 1.53E-07 6.57E-07 1.57E-07 1.65E-07
1.71E-07 1.90E-07 6.18E-07 1.30E-07 4.55E-07 6.38E-07 4.67E-07 4.65E-07
4.90E-07 3.99E-07 7.69E-07 2.80E-07 4.01E-07 4.94E-07 5.92E-07 3.29E-07
6.93E-07 3.65E-07 3.09E-07 5.18E-07 3.88E-07 3.85E-07 7.51E-07 3.40E-07
7.29E-07 6.70E-07 3.41E-07 3.38E-07 8.47E-07 7.17E-07 8.63E-07 8.36E-07
2.20E-04 5.82E-05
0.0686 0.0686 0.5000 1 1.17291E-04 kpt; spin; max resid(k); each band:
1.81E-07 8.76E-08 5.93E-07 4.98E-07 3.52E-07 2.53E-07 1.99E-07 2.45E-07
9.70E-08 1.37E-07 8.35E-07 4.86E-07 4.36E-07 9.26E-07 5.89E-07 2.60E-07
1.35E-07 1.71E-07 4.90E-07 3.26E-07 3.88E-07 6.39E-07 5.88E-07 4.64E-07
9.51E-07 3.91E-07 4.37E-07 4.84E-07 7.35E-07 3.09E-07 5.61E-07 6.64E-07
3.67E-07 6.96E-07 2.89E-07 4.00E-07 4.38E-07 5.40E-07 4.78E-07 3.54E-07
4.16E-07 4.75E-07 4.69E-07 4.87E-07 9.62E-07 3.53E-07 5.19E-07 5.23E-07
1.17E-04 2.31E-05
0.0588 0.0588 0.5000 1 1.89489E-04 kpt; spin; max resid(k); each band:
2.71E-07 2.06E-07 5.34E-07 3.07E-07 8.40E-07 9.60E-07 6.72E-07 2.75E-07
2.05E-07 3.51E-07 3.80E-07 9.57E-07 2.55E-07 2.83E-07 6.84E-07 3.65E-07
2.79E-07 2.65E-07 4.10E-07 8.33E-07 3.36E-07 3.10E-07 2.71E-07 7.78E-07
8.29E-07 5.98E-07 2.71E-07 5.87E-07 3.50E-07 6.29E-07 3.50E-07 6.74E-07
2.72E-07 2.63E-07 1.74E-07 2.46E-07 4.51E-07 1.77E-07 2.12E-07 7.27E-07
6.61E-07 5.12E-07 9.68E-07 9.20E-07 9.24E-07 3.87E-07 9.82E-07 9.81E-07
1.44E-04 1.89E-04
0.0490 0.0490 0.5000 1 2.64837E-05 kpt; spin; max resid(k); each band:
4.24E-07 5.35E-07 7.13E-07 4.54E-07 6.88E-07 3.15E-07 3.08E-07 4.18E-07
5.96E-07 7.58E-07 4.81E-07 2.29E-07 2.02E-07 2.04E-07 2.38E-07 5.65E-07
9.60E-07 7.89E-07 8.04E-07 5.26E-07 4.17E-07 2.92E-07 3.15E-07 5.61E-07
7.98E-07 6.95E-07 2.37E-07 3.89E-07 1.76E-07 9.44E-07 2.24E-07 2.20E-07
7.19E-07 2.39E-07 2.31E-07 1.29E-07 2.29E-07 2.70E-07 3.13E-07 2.96E-07
7.55E-07 5.96E-07 5.32E-07 7.53E-07 8.66E-07 5.95E-07 8.89E-07 4.41E-07
2.17E-05 2.65E-05
0.0392 0.0392 0.5000 1 5.67918E-05 kpt; spin; max resid(k); each band:
4.79E-07 8.81E-07 4.44E-07 3.11E-07 3.60E-07 8.76E-07 8.54E-07 1.78E-07
9.00E-07 9.90E-07 7.71E-07 3.84E-07 7.54E-07 3.36E-07 3.20E-07 4.36E-07
5.07E-07 3.60E-07 7.05E-07 7.07E-07 3.06E-07 3.62E-07 5.22E-07 2.40E-07
9.99E-07 4.33E-07 2.33E-07 9.75E-07 9.88E-07 1.75E-07 2.54E-07 2.38E-07
2.11E-07 8.87E-07 2.11E-07 3.45E-07 2.94E-07 8.17E-07 6.14E-07 3.69E-07
3.08E-07 2.77E-07 4.09E-07 4.45E-07 4.26E-07 5.40E-07 8.49E-07 9.30E-07
2.36E-05 5.68E-05
0.0294 0.0294 0.5000 1 5.43150E-05 kpt; spin; max resid(k); each band:
5.83E-07 4.63E-07 3.10E-07 3.36E-07 3.83E-07 9.38E-07 3.22E-07 8.05E-07
2.73E-07 6.33E-07 3.12E-07 3.44E-07 2.77E-07 3.38E-07 3.50E-07 6.86E-07
1.93E-07 1.96E-07 2.12E-07 4.50E-07 4.58E-07 4.48E-07 4.44E-07 3.71E-07
4.94E-07 9.13E-07 3.70E-07 9.56E-07 1.88E-07 2.25E-07 9.25E-07 9.94E-07
8.61E-07 2.18E-07 1.90E-07 9.64E-07 4.85E-07 2.25E-07 2.53E-07 4.08E-07
4.94E-07 7.48E-07 6.53E-07 5.36E-07 3.67E-07 4.72E-07 8.90E-07 8.23E-07
1.43E-05 5.43E-05
0.0196 0.0196 0.5000 1 9.72965E-05 kpt; spin; max resid(k); each band:
8.46E-08 1.33E-07 3.06E-07 5.16E-07 2.09E-07 4.73E-07 3.57E-07 2.80E-07
2.25E-07 9.51E-07 2.37E-07 1.54E-07 3.72E-07 2.75E-07 2.35E-07 7.88E-07
8.96E-07 4.46E-07 8.82E-07 6.62E-07 3.06E-07 2.37E-07 7.84E-07 5.14E-07
6.18E-07 9.86E-07 2.53E-07 4.15E-07 9.63E-07 2.21E-07 2.60E-07 3.81E-07
2.43E-07 1.91E-07 2.95E-07 5.65E-07 4.90E-07 1.94E-07 3.72E-07 2.35E-07
3.55E-07 5.60E-07 6.55E-07 9.27E-07 9.22E-07 9.43E-07 8.52E-07 9.69E-07
8.92E-07 9.73E-05
0.0098 0.0098 0.5000 1 3.56551E-06 kpt; spin; max resid(k); each band:
4.36E-07 3.01E-07 4.23E-07 4.76E-07 5.32E-07 7.06E-07 2.93E-07 6.97E-07
2.96E-07 4.37E-07 3.69E-07 8.02E-07 4.14E-07 8.79E-07 3.97E-07 5.34E-07
5.12E-07 2.53E-07 1.37E-07 3.11E-07 4.85E-07 9.42E-07 3.55E-07 3.39E-07
8.09E-07 2.50E-07 2.37E-07 2.50E-07 8.74E-07 7.52E-07 7.30E-07 1.89E-07
9.26E-07 8.12E-07 6.65E-07 8.18E-07 2.38E-07 2.28E-07 2.74E-07 1.66E-07
6.14E-07 4.46E-07 3.91E-07 3.02E-07 9.15E-07 5.62E-07 6.17E-07 8.95E-07
6.50E-07 3.57E-06
0.0000 0.0000 0.5000 1 1.01900E-06 kpt; spin; max resid(k); each band:
3.87E-07 4.48E-07 3.74E-07 6.39E-07 2.37E-07 6.36E-07 1.75E-07 5.38E-07
3.86E-07 7.84E-07 2.22E-07 9.26E-07 5.99E-07 9.43E-07 1.68E-07 2.92E-07
1.61E-07 5.59E-07 3.22E-07 8.46E-07 3.87E-07 5.55E-07 5.25E-07 9.23E-07
2.94E-07 6.25E-07 2.17E-07 2.77E-07 1.37E-07 5.04E-07 1.30E-07 7.00E-07
1.75E-07 4.06E-07 1.51E-07 7.36E-07 2.17E-07 8.73E-07 2.58E-07 8.04E-07
3.31E-07 7.46E-07 1.88E-07 5.50E-07 5.51E-07 6.28E-07 7.66E-07 9.51E-07
9.16E-07 1.02E-06
0.0167 0.0000 0.5000 1 1.03520E-06 kpt; spin; max resid(k); each band:
4.05E-07 3.03E-07 3.52E-07 5.46E-07 5.59E-07 6.50E-07 2.76E-07 8.42E-07
3.16E-07 4.20E-07 8.10E-07 9.49E-07 4.34E-07 9.25E-07 4.76E-07 4.80E-07
4.69E-07 3.07E-07 2.80E-07 9.39E-07 4.54E-07 9.66E-07 3.87E-07 2.94E-07
6.17E-07 2.75E-07 2.28E-07 2.65E-07 8.65E-07 6.31E-07 8.40E-07 1.84E-07
4.99E-07 1.77E-07 1.79E-07 7.78E-07 2.07E-07 2.19E-07 2.78E-07 9.44E-07
4.79E-07 5.74E-07 2.63E-07 4.56E-07 8.80E-07 9.76E-07 9.09E-07 6.33E-07
8.22E-07 1.04E-06
0.0333 0.0000 0.5000 1 1.67325E-05 kpt; spin; max resid(k); each band:
5.12E-07 7.23E-07 3.64E-07 6.38E-07 8.84E-07 4.67E-07 5.82E-07 8.43E-07
5.27E-07 7.73E-07 2.28E-07 2.35E-07 2.22E-07 4.56E-07 2.57E-07 4.10E-07
8.27E-07 4.88E-07 3.62E-07 3.07E-07 2.98E-07 5.31E-07 3.46E-07 3.93E-07
5.82E-07 3.00E-07 2.18E-07 2.22E-07 5.70E-07 2.03E-07 2.35E-07 2.98E-07
2.90E-07 1.66E-07 3.44E-07 2.24E-07 4.27E-07 4.51E-07 4.88E-07 5.07E-07
2.99E-07 4.08E-07 6.20E-07 4.76E-07 8.71E-07 5.44E-07 8.46E-07 5.71E-07
3.64E-06 1.67E-05
0.0500 0.0000 0.5000 1 6.60242E-05 kpt; spin; max resid(k); each band:
6.25E-07 3.26E-07 9.76E-07 4.87E-07 2.45E-07 2.09E-07 7.87E-07 1.98E-07
6.32E-07 9.46E-07 6.40E-07 8.22E-07 3.48E-07 1.82E-07 9.20E-07 1.53E-07
5.53E-07 2.91E-07 2.46E-07 3.47E-07 3.73E-07 3.02E-07 2.99E-07 2.61E-07
6.19E-07 3.42E-07 2.93E-07 7.92E-07 2.10E-07 9.55E-07 2.16E-07 1.59E-07
3.34E-07 5.79E-07 2.89E-07 3.88E-07 2.19E-07 2.97E-07 4.52E-07 2.63E-07
3.52E-07 4.19E-07 4.81E-07 4.25E-07 9.12E-07 3.95E-07 9.59E-07 8.99E-07
1.79E-05 6.60E-05
0.0667 0.0000 0.5000 1 1.73826E-05 kpt; spin; max resid(k); each band:
8.12E-07 8.08E-07 4.24E-07 8.27E-07 9.87E-07 7.27E-07 6.06E-07 4.56E-07
3.70E-07 9.44E-07 4.59E-07 3.42E-07 3.10E-07 3.79E-07 3.86E-07 6.69E-07
4.07E-07 3.59E-07 6.28E-07 2.52E-07 9.17E-07 3.26E-07 3.44E-07 3.94E-07
4.55E-07 9.81E-07 3.10E-07 2.11E-07 1.87E-07 3.42E-07 1.84E-07 3.95E-07
2.76E-07 1.95E-07 3.02E-07 5.87E-07 8.96E-07 1.72E-07 3.48E-07 3.45E-07
8.48E-07 6.66E-07 3.47E-07 3.47E-07 8.36E-07 9.02E-07 6.45E-07 8.85E-07
1.71E-05 1.74E-05
0.0833 0.0000 0.5000 1 1.19628E-04 kpt; spin; max resid(k); each band:
2.51E-07 8.30E-07 5.20E-07 8.91E-07 9.64E-07 6.28E-07 6.83E-07 5.71E-07
4.90E-07 8.08E-07 5.28E-07 3.85E-07 2.67E-07 4.87E-07 4.20E-07 6.60E-07
4.26E-07 3.67E-07 7.86E-07 2.76E-07 7.73E-07 2.37E-07 3.62E-07 3.52E-07
4.75E-07 8.30E-07 3.51E-07 2.15E-07 1.46E-07 3.08E-07 2.26E-07 3.03E-07
1.94E-07 1.88E-07 2.75E-07 4.89E-07 2.17E-07 8.68E-07 3.23E-07 3.24E-07
9.55E-07 6.60E-07 4.95E-07 8.12E-07 5.93E-07 2.83E-07 5.56E-07 8.66E-07
2.27E-05 1.20E-04
0.1000 0.0000 0.5000 1 1.46090E-04 kpt; spin; max resid(k); each band:
4.55E-07 5.88E-07 4.35E-07 5.84E-07 8.02E-07 5.55E-07 6.62E-07 5.94E-07
2.56E-07 3.19E-07 2.26E-07 2.20E-07 2.91E-07 2.29E-07 2.50E-07 4.58E-07
2.45E-07 2.36E-07 5.31E-07 4.31E-07 7.65E-07 2.80E-07 2.32E-07 8.40E-07
5.68E-07 6.24E-07 1.65E-07 4.55E-07 2.66E-07 4.72E-07 7.92E-07 9.65E-07
2.32E-07 8.49E-07 2.86E-07 2.39E-07 2.43E-07 8.40E-07 4.14E-07 1.72E-07
4.49E-07 2.72E-07 4.25E-07 7.11E-07 6.40E-07 8.70E-07 5.03E-07 6.86E-07
2.47E-05 1.46E-04
0.1167 0.0000 0.5000 1 5.52721E-05 kpt; spin; max resid(k); each band:
6.85E-07 7.68E-08 7.33E-08 6.03E-08 2.85E-07 9.71E-07 4.08E-07 6.97E-08
3.91E-07 6.51E-07 2.88E-07 9.03E-07 7.14E-07 2.79E-07 5.28E-07 5.45E-07
7.05E-07 1.70E-07 5.38E-07 2.28E-07 5.64E-07 3.65E-07 8.94E-07 3.99E-07
6.79E-07 2.23E-07 2.18E-07 2.86E-07 2.77E-07 2.78E-07 6.34E-07 6.38E-07
2.00E-07 1.67E-07 2.07E-07 2.04E-07 9.88E-07 3.20E-07 3.59E-07 2.73E-07
3.91E-07 5.66E-07 4.59E-07 4.99E-07 5.46E-07 5.17E-07 7.31E-07 4.51E-07
5.53E-05 1.58E-05
0.1333 0.0000 0.5000 1 9.23940E-05 kpt; spin; max resid(k); each band:
1.92E-07 1.45E-07 2.42E-07 1.78E-07 7.04E-08 1.13E-07 1.05E-07 4.41E-07
1.04E-07 9.60E-08 7.30E-07 4.17E-07 3.21E-07 2.45E-07 2.56E-07 2.09E-07
4.13E-07 2.03E-07 3.27E-07 2.86E-07 5.64E-07 7.70E-07 2.40E-07 2.35E-07
3.80E-07 4.11E-07 5.06E-07 2.03E-07 8.42E-07 4.53E-07 5.32E-07 5.05E-07
7.56E-07 7.92E-07 6.46E-07 7.45E-07 5.50E-07 4.70E-07 5.28E-07 8.74E-07
6.24E-07 3.88E-07 6.28E-07 3.69E-07 5.94E-07 7.13E-07 7.11E-07 6.07E-07
8.46E-05 9.24E-05
0.1500 0.0000 0.5000 1 1.52831E-04 kpt; spin; max resid(k); each band:
6.04E-07 5.45E-07 6.80E-07 5.67E-07 2.13E-07 9.20E-07 7.13E-07 5.21E-07
1.97E-07 3.59E-07 8.31E-07 1.96E-07 8.03E-07 2.75E-07 2.24E-07 2.53E-07
8.77E-07 2.05E-07 1.97E-07 1.67E-07 2.73E-07 2.70E-07 2.49E-07 8.59E-07
9.52E-07 2.17E-07 2.34E-07 3.15E-07 3.10E-07 2.50E-07 7.38E-07 3.39E-07
2.15E-07 9.38E-07 2.82E-07 9.13E-07 2.80E-07 2.56E-07 2.48E-07 9.82E-07
6.01E-07 5.05E-07 4.18E-07 8.28E-07 5.71E-07 7.99E-07 7.63E-07 7.51E-07
9.50E-05 1.53E-04
0.1667 0.0000 0.5000 1 6.80309E-04 kpt; spin; max resid(k); each band:
4.62E-07 8.04E-07 7.73E-07 2.16E-07 8.26E-07 5.10E-07 6.36E-07 2.23E-07
2.42E-07 1.00E-06 2.90E-07 3.66E-07 2.12E-07 3.31E-07 4.01E-07 4.02E-07
3.20E-07 4.25E-07 4.32E-07 5.14E-07 2.95E-07 3.32E-07 2.81E-07 2.49E-07
4.82E-07 2.55E-07 8.49E-07 6.59E-07 6.07E-07 6.73E-07 1.65E-07 3.98E-07
1.87E-07 7.56E-07 2.80E-07 5.17E-07 4.24E-07 2.25E-07 5.54E-07 3.32E-07
4.90E-07 8.52E-07 9.29E-07 7.43E-07 5.28E-07 2.60E-07 4.83E-07 6.68E-07
1.24E-05 6.80E-04
0.1833 0.0000 0.5000 1 1.40659E-03 kpt; spin; max resid(k); each band:
4.36E-07 2.92E-07 6.33E-07 5.15E-07 7.22E-07 2.25E-07 3.30E-07 5.51E-07
2.71E-07 2.20E-07 3.36E-07 2.65E-07 3.23E-07 6.46E-07 3.19E-07 8.08E-07
3.05E-07 1.40E-07 3.64E-07 3.04E-07 2.87E-07 2.97E-07 3.51E-07 2.67E-07
5.09E-07 8.92E-07 2.41E-07 2.68E-07 7.80E-07 8.79E-07 1.86E-07 9.96E-07
2.00E-07 7.36E-07 2.66E-07 8.71E-07 4.48E-07 8.96E-07 4.03E-07 5.08E-07
8.61E-07 7.51E-07 4.70E-07 2.89E-07 3.52E-07 2.30E-07 9.98E-07 9.97E-07
9.41E-05 1.41E-03
0.2000 0.0000 0.5000 1 3.37958E-05 kpt; spin; max resid(k); each band:
6.66E-07 2.89E-07 6.23E-07 2.74E-07 7.62E-07 3.95E-07 5.53E-07 4.32E-07
8.09E-07 5.73E-07 2.54E-07 5.07E-07 4.46E-07 7.69E-07 6.56E-07 3.77E-07
5.81E-07 1.27E-07 3.20E-07 4.62E-07 3.54E-07 7.81E-07 3.37E-07 3.64E-07
5.66E-07 3.79E-07 3.46E-07 2.82E-07 3.09E-07 3.99E-07 9.70E-07 2.77E-07
1.41E-07 2.26E-07 2.75E-07 3.31E-07 2.35E-07 1.92E-07 4.75E-07 5.70E-07
6.83E-07 3.46E-07 7.64E-07 4.73E-07 4.87E-07 3.46E-07 6.39E-07 6.29E-07
3.38E-05 5.97E-06
0.2167 0.0000 0.5000 1 2.97903E-05 kpt; spin; max resid(k); each band:
4.50E-07 8.10E-07 5.97E-07 4.96E-07 4.71E-07 3.71E-07 5.09E-07 4.57E-07
5.95E-07 7.72E-07 2.16E-07 2.02E-07 2.75E-07 2.49E-07 2.06E-07 5.30E-07
3.56E-07 2.10E-07 2.36E-07 3.06E-07 3.92E-07 3.55E-07 2.78E-07 2.21E-07
9.60E-07 7.60E-07 2.84E-07 6.11E-07 2.15E-07 2.85E-07 5.54E-07 8.77E-07
3.13E-07 2.52E-07 2.30E-07 3.91E-07 2.77E-07 2.47E-07 4.70E-07 5.50E-07
4.67E-07 5.91E-07 3.68E-07 4.16E-07 5.05E-07 3.85E-07 3.75E-07 8.34E-07
2.98E-05 8.94E-06
0.2333 0.0000 0.5000 1 9.64313E-06 kpt; spin; max resid(k); each band:
9.27E-08 1.05E-07 6.36E-07 2.16E-07 8.27E-07 1.39E-07 2.96E-07 1.40E-07
5.19E-07 8.15E-08 1.66E-07 1.60E-07 6.48E-07 5.95E-07 1.30E-07 4.97E-07
2.15E-07 1.46E-07 2.72E-07 3.54E-07 5.92E-07 2.18E-07 6.07E-07 4.33E-07
5.55E-07 5.01E-07 2.84E-07 2.79E-07 4.32E-07 9.62E-07 5.57E-07 3.43E-07
2.54E-07 5.39E-07 6.68E-07 2.86E-07 3.31E-07 4.71E-07 5.72E-07 6.92E-07
4.38E-07 2.71E-07 6.96E-07 5.06E-07 5.17E-07 6.46E-07 5.73E-07 9.28E-07
8.48E-06 9.64E-06
0.2500 0.0000 0.5000 1 4.15151E-05 kpt; spin; max resid(k); each band:
2.85E-07 6.94E-07 4.24E-07 4.42E-07 5.80E-07 8.55E-07 5.82E-07 2.85E-07
2.22E-07 8.42E-07 4.34E-07 7.55E-07 3.97E-07 8.43E-07 3.78E-07 3.37E-07
3.16E-07 2.84E-07 3.06E-07 5.32E-07 4.44E-07 3.27E-07 2.67E-07 2.64E-07
4.11E-07 7.55E-07 4.71E-07 3.57E-07 2.27E-07 2.35E-07 2.39E-07 2.89E-07
3.43E-07 4.37E-07 3.25E-07 3.43E-07 9.83E-07 3.66E-07 5.76E-07 3.86E-07
9.44E-07 6.33E-07 6.75E-07 4.53E-07 6.79E-07 7.76E-07 5.80E-07 8.96E-07
1.91E-05 4.15E-05
prteigrs : about to open file tz2_2_MPI4o_DS13_EIG
Eigenvalues ( eV ) for nkpt= 33 k points:
kpt# 1, nband= 50, wtk= 1.00000, kpt= 0.1667 0.1667 0.5000 (reduced coord)
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kpt# 2, nband= 50, wtk= 1.00000, kpt= 0.1569 0.1569 0.5000 (reduced coord)
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kpt# 3, nband= 50, wtk= 1.00000, kpt= 0.1471 0.1471 0.5000 (reduced coord)
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kpt# 4, nband= 50, wtk= 1.00000, kpt= 0.1373 0.1373 0.5000 (reduced coord)
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kpt# 5, nband= 50, wtk= 1.00000, kpt= 0.1275 0.1275 0.5000 (reduced coord)
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kpt# 6, nband= 50, wtk= 1.00000, kpt= 0.1176 0.1176 0.5000 (reduced coord)
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kpt# 7, nband= 50, wtk= 1.00000, kpt= 0.1078 0.1078 0.5000 (reduced coord)
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kpt# 8, nband= 50, wtk= 1.00000, kpt= 0.0980 0.0980 0.5000 (reduced coord)
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kpt# 9, nband= 50, wtk= 1.00000, kpt= 0.0882 0.0882 0.5000 (reduced coord)
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kpt# 10, nband= 50, wtk= 1.00000, kpt= 0.0784 0.0784 0.5000 (reduced coord)
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kpt# 11, nband= 50, wtk= 1.00000, kpt= 0.0686 0.0686 0.5000 (reduced coord)
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kpt# 12, nband= 50, wtk= 1.00000, kpt= 0.0588 0.0588 0.5000 (reduced coord)
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kpt# 13, nband= 50, wtk= 1.00000, kpt= 0.0490 0.0490 0.5000 (reduced coord)
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kpt# 14, nband= 50, wtk= 1.00000, kpt= 0.0392 0.0392 0.5000 (reduced coord)
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kpt# 15, nband= 50, wtk= 1.00000, kpt= 0.0294 0.0294 0.5000 (reduced coord)
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kpt# 16, nband= 50, wtk= 1.00000, kpt= 0.0196 0.0196 0.5000 (reduced coord)
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kpt# 17, nband= 50, wtk= 1.00000, kpt= 0.0098 0.0098 0.5000 (reduced coord)
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kpt# 18, nband= 50, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
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kpt# 19, nband= 50, wtk= 1.00000, kpt= 0.0167 0.0000 0.5000 (reduced coord)
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kpt# 20, nband= 50, wtk= 1.00000, kpt= 0.0333 0.0000 0.5000 (reduced coord)
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kpt# 21, nband= 50, wtk= 1.00000, kpt= 0.0500 0.0000 0.5000 (reduced coord)
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kpt# 22, nband= 50, wtk= 1.00000, kpt= 0.0667 0.0000 0.5000 (reduced coord)
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kpt# 23, nband= 50, wtk= 1.00000, kpt= 0.0833 0.0000 0.5000 (reduced coord)
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kpt# 24, nband= 50, wtk= 1.00000, kpt= 0.1000 0.0000 0.5000 (reduced coord)
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kpt# 25, nband= 50, wtk= 1.00000, kpt= 0.1167 0.0000 0.5000 (reduced coord)
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kpt# 26, nband= 50, wtk= 1.00000, kpt= 0.1333 0.0000 0.5000 (reduced coord)
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kpt# 28, nband= 50, wtk= 1.00000, kpt= 0.1667 0.0000 0.5000 (reduced coord)
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kpt# 29, nband= 50, wtk= 1.00000, kpt= 0.1833 0.0000 0.5000 (reduced coord)
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-32.21500 -32.21416 -21.68668 -21.68553 -21.65388 -21.65353 -18.95750 -18.95550
-18.93864 -18.93758 -18.91991 -18.91878 -10.17408 -10.17389 -9.28352 -9.27935
-6.57669 -6.56819 -0.74009 -0.42768 -0.23187 -0.03890 0.46922 0.58530
0.88080 0.94242 1.32962 1.37369 1.85466 1.87233 3.40935 3.52810
4.80256 4.92873 5.22924 5.26147 8.04359 8.05565 8.75917 8.77027
9.44084 9.52537
kpt# 30, nband= 50, wtk= 1.00000, kpt= 0.2000 0.0000 0.5000 (reduced coord)
-33.58714 -33.58630 -33.45254 -33.45212 -32.41751 -32.41646 -32.30791 -32.30763
-32.24498 -32.24422 -21.70183 -21.70099 -21.66202 -21.66196 -18.97268 -18.97083
-18.94442 -18.94404 -18.92745 -18.92660 -10.13506 -10.13473 -9.26180 -9.25719
-6.62730 -6.61868 -0.79654 -0.46760 -0.33012 -0.13914 0.43245 0.56135
0.83284 0.87677 1.30766 1.34487 1.80259 1.81260 3.49781 3.58245
4.88356 4.98863 5.29711 5.33175 7.96448 7.97474 8.82020 8.82303
9.40393 9.46204
kpt# 31, nband= 50, wtk= 1.00000, kpt= 0.2167 0.0000 0.5000 (reduced coord)
-33.61813 -33.61801 -33.50434 -33.50404 -32.44774 -32.44720 -32.34652 -32.34521
-32.28163 -32.28007 -21.70964 -21.70918 -21.67741 -21.67707 -18.98174 -18.98047
-18.95514 -18.95362 -18.93655 -18.93516 -10.09359 -10.09310 -9.23864 -9.23357
-6.68169 -6.67308 -0.86211 -0.55798 -0.38044 -0.22832 0.40148 0.53576
0.79239 0.81504 1.28635 1.31554 1.74856 1.75299 3.57867 3.63266
4.95576 5.04027 5.35554 5.39240 7.88823 7.89749 8.87755 8.88709
9.41711 9.46017
kpt# 32, nband= 50, wtk= 1.00000, kpt= 0.2333 0.0000 0.5000 (reduced coord)
-33.63794 -33.63647 -33.57010 -33.56968 -32.46832 -32.46621 -32.41576 -32.41316
-32.30361 -32.30139 -21.71642 -21.71573 -21.69371 -21.69358 -18.98678 -18.98442
-18.97289 -18.97211 -18.94258 -18.94100 -10.04999 -10.04929 -9.21414 -9.20860
-6.73967 -6.73120 -0.93605 -0.67406 -0.40647 -0.30598 0.37591 0.50712
0.75791 0.76070 1.26593 1.28608 1.69434 1.69453 3.65226 3.67906
5.01894 5.08369 5.40219 5.44050 7.82168 7.83041 8.93519 8.96022
9.44352 9.47195
kpt# 33, nband= 50, wtk= 1.00000, kpt= 0.2500 0.0000 0.5000 (reduced coord)
-33.65265 -33.65101 -33.57216 -33.57215 -32.49069 -32.48752 -32.43509 -32.43369
-32.25386 -32.25125 -21.72171 -21.72065 -21.68968 -21.68943 -18.99190 -18.98878
-18.97868 -18.97852 -18.93181 -18.93013 -10.00455 -10.00362 -9.18822 -9.18221
-6.80108 -6.79287 -1.01645 -0.79421 -0.42811 -0.37274 0.35468 0.47486
0.70566 0.73769 1.24672 1.25685 1.63817 1.64141 3.71818 3.72150
5.07219 5.11790 5.43751 5.47541 7.76352 7.77186 9.00007 9.04319
9.48373 9.49766
Total charge density [el/Bohr^3]
) Maximum= 1.2332E+00 at reduced coord. 0.7667 0.4000 0.2708
)Next maximum= 1.2332E+00 at reduced coord. 0.6333 0.4000 0.2708
) Minimum= 6.8086E-04 at reduced coord. 0.0000 0.0000 0.4792
)Next minimum= 6.8325E-04 at reduced coord. 0.0000 0.0000 0.5000
Integrated= 3.8000E+01
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 236
message: |
xgScalapack in auto mode
...
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 15.000 => boxcut(ratio)= 2.04218
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3
wfconv: 40 bands initialized randomly with npw= 1887, for ikpt= 1
wfconv: 40 bands initialized randomly with npw= 1877, for ikpt= 2
wfconv: 40 bands initialized randomly with npw= 1913, for ikpt= 3
wfconv: 40 bands initialized randomly with npw= 1906, for ikpt= 4
wfconv: 40 bands initialized randomly with npw= 1913, for ikpt= 5
wfconv: 40 bands initialized randomly with npw= 1877, for ikpt= 6
wfconv: 40 bands initialized randomly with npw= 1901, for ikpt= 7
wfconv: 40 bands initialized randomly with npw= 1909, for ikpt= 8
_setup2: Arith. and geom. avg. npw (full set) are 1901.935 1901.907
initro: for itypat= 1, take pseudo charge density from pp file
initro: for itypat= 2, take pseudo charge density from pp file
initro: for itypat= 3, take pseudo charge density from pp file
================================================================================
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 15.000 => boxcut(ratio)= 2.04218
ITER STEP NUMBER 1
Max number of non-self-consistent loops: 2
Total charge density [el/Bohr^3]
) Maximum= 1.1574E+00 at reduced coord. 0.6667 0.3333 0.2000
) Minimum= 2.4691E-03 at reduced coord. 0.0000 0.0000 0.5111
Integrated= 3.8000E+01
ETOT 1 -195.11334106510 -1.951E+02 4.960E-01 4.493E+02
scprqt: <Vxc>= -3.5501836E-01 hartree
Simple mixing update:
residual square of the potential: 378.02540248386168
{SCF_istep: 1 , Vnl|psi>: 32241 , wall_time: ' 11.80 [s] '} <<< TIME
ITER STEP NUMBER 2
Max number of non-self-consistent loops: 2
Total charge density [el/Bohr^3]
) Maximum= 1.2451E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.7365E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 2 -196.08820120342 -9.749E-01 1.552E-03 7.078E+01
scprqt: <Vxc>= -3.5075227E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.951 0.485E-01
{SCF_istep: 2 , Vnl|psi>: 3197 , wall_time: ' 11.52 [s] '} <<< TIME
ITER STEP NUMBER 3
Total charge density [el/Bohr^3]
) Maximum= 1.2302E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5184E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 3 -196.10034781454 -1.215E-02 3.066E-04 1.176E+01
scprqt: <Vxc>= -3.5234797E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.739 0.259 0.183E-02
{SCF_istep: 3 , Vnl|psi>: 1600 , wall_time: ' 5.81 [s] '} <<< TIME
ITER STEP NUMBER 4
Total charge density [el/Bohr^3]
) Maximum= 1.2343E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5393E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 4 -196.10277304324 -2.425E-03 5.278E-05 7.457E-01
scprqt: <Vxc>= -3.5196473E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.832 0.166 0.253E-02 -0.477E-03
{SCF_istep: 4 , Vnl|psi>: 1600 , wall_time: ' 5.82 [s] '} <<< TIME
ITER STEP NUMBER 5
Total charge density [el/Bohr^3]
) Maximum= 1.2337E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5331E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 5 -196.10290514452 -1.321E-04 1.965E-06 7.024E-02
scprqt: <Vxc>= -3.5190100E-01 hartree
Pulay update with 4 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.16 -0.426E-01 -0.811E-01 -0.348E-01 -0.280E-03
{SCF_istep: 5 , Vnl|psi>: 1600 , wall_time: ' 5.80 [s] '} <<< TIME
ITER STEP NUMBER 6
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5342E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 6 -196.10291341257 -8.268E-06 1.671E-07 1.631E-03
scprqt: <Vxc>= -3.5188046E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.911 0.159 -0.482E-01 -0.169E-01 -0.435E-02
{SCF_istep: 6 , Vnl|psi>: 1600 , wall_time: ' 5.80 [s] '} <<< TIME
ITER STEP NUMBER 7
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5336E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 7 -196.10291384883 -4.363E-07 1.338E-08 4.391E-04
scprqt: <Vxc>= -3.5187578E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.940 0.165 -0.103 -0.692E-02 0.333E-02
{SCF_istep: 7 , Vnl|psi>: 1600 , wall_time: ' 5.83 [s] '} <<< TIME
ITER STEP NUMBER 8
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 8 -196.10291394776 -9.893E-08 1.262E-09 1.378E-05
scprqt: <Vxc>= -3.5187350E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.994 0.846E-01 -0.673E-01 -0.142E-01 0.152E-02
{SCF_istep: 8 , Vnl|psi>: 1598 , wall_time: ' 5.82 [s] '} <<< TIME
ITER STEP NUMBER 9
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 9 -196.10291395201 -4.250E-09 7.003E-11 7.376E-07
scprqt: <Vxc>= -3.5187343E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.12 -0.544E-01 -0.628E-01 -0.887E-02 0.960E-02
{SCF_istep: 9 , Vnl|psi>: 1600 , wall_time: ' 5.86 [s] '} <<< TIME
ITER STEP NUMBER 10
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 10 -196.10291395214 -1.316E-10 2.885E-12 2.536E-08
scprqt: <Vxc>= -3.5187347E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.05 -0.607E-02 -0.478E-01 -0.242E-02 0.303E-02
{SCF_istep: 10 , Vnl|psi>: 1596 , wall_time: ' 5.89 [s] '} <<< TIME
ITER STEP NUMBER 11
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 11 -196.10291395215 -7.304E-12 3.083E-13 3.732E-09
scprqt: <Vxc>= -3.5187349E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.929 0.138 -0.634E-01 -0.718E-02 0.222E-02
{SCF_istep: 11 , Vnl|psi>: 1587 , wall_time: ' 5.90 [s] '} <<< TIME
ITER STEP NUMBER 12
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 12 -196.10291395215 -2.103E-12 2.741E-14 2.351E-10
scprqt: <Vxc>= -3.5187349E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.994 0.670E-01 -0.601E-01 -0.268E-02 0.227E-02
{SCF_istep: 12 , Vnl|psi>: 1598 , wall_time: ' 6.01 [s] '} <<< TIME
ITER STEP NUMBER 13
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
Integrated= 3.8000E+01
ETOT 13 -196.10291395215 -2.842E-12 1.881E-15 2.172E-11
scprqt: <Vxc>= -3.5187349E-01 hartree
At SCF step 13 vres2 = 2.17E-11 < tolvrs= 1.00E-10 =>converged.
-------------------------------------------------------------------------------------------------
Ekinetic = : 9.136313E+01 Ha , 2.486117E+03 eV
Evext_l = : -1.470602E+02 Ha , -4.001712E+03 eV
Evext_nl = : -3.493677E+01 Ha , -9.506779E+02 eV
Epsp_core = : 5.487495E+00 Ha , 1.493223E+02 eV
Ehartree = : 5.086027E+01 Ha , 1.383978E+03 eV
Exc_ks = : -4.914515E+01 Ha , -1.337308E+03 eV
Enn = : -1.126717E+02 Ha , -3.065952E+03 eV
-------------------------------------------------------------------------------------------------
Etot = : -1.961029E+02 Ha , -5.336232E+03 eV
-------------------------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.45253626E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.45253626E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.45244125E-02 sigma(2 1)= 0.00000000E+00
fftdatar_write: About to write data to: tz2_2_MPI4o_DS21_DEN with iomode: IO_MODE_FORTRAN
IO operation completed. cpu: 0.00 [s] , wall: 0.04 [s] <<< TIME
- Creating netcdf file WITHOUT MPI-IO support: tz2_2_MPI4o_DS21_GSR.nc
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.68666889
2 2.00000 11.94660381
3 2.00000 2.85822297
================================================================================
----iterations are completed or convergence reached----
=== Gap info ===
>>>> For spin 1
Minimum direct gap = 0.4724 [eV], located at k-point : 0.0000 0.0000 0.4167
Fundamental gap = 0.4409 [eV], Top of valence bands at : -0.1667 0.0000 0.2500
Bottom of conduction at : 0.0000 0.0000 0.4167
Mean square residual over all n,k,spin= 45.190E-17; max= 18.809E-16
0.0000 0.0000 0.0833 1 5.48280E-15 kpt; spin; max resid(k); each band:
1.05E-15 1.05E-15 2.24E-16 2.22E-16 4.58E-16 4.56E-16 8.03E-16 8.03E-16
1.36E-17 1.36E-17 3.25E-16 3.25E-16 1.61E-17 1.67E-17 5.16E-17 5.22E-17
6.35E-17 6.34E-17 1.43E-17 1.43E-17 6.30E-16 6.30E-16 9.06E-16 9.06E-16
6.77E-16 6.77E-16 7.02E-16 7.02E-16 1.14E-15 1.14E-15 4.67E-16 4.67E-16
2.01E-16 2.00E-16 7.80E-16 7.75E-16 1.27E-15 1.27E-15 5.48E-15 3.09E-15
0.1667 0.0000 0.0833 1 9.17358E-13 kpt; spin; max resid(k); each band:
9.14E-16 8.88E-16 2.29E-16 2.10E-16 6.83E-16 6.38E-16 5.24E-16 5.48E-16
1.04E-16 9.70E-17 2.99E-16 3.00E-16 3.00E-17 2.98E-17 5.68E-17 5.03E-17
5.73E-17 3.81E-17 1.61E-17 1.68E-17 6.64E-16 5.10E-16 1.01E-15 8.14E-16
7.15E-16 7.57E-16 6.99E-16 8.56E-16 5.83E-16 7.22E-16 6.06E-16 5.67E-16
7.80E-16 8.16E-16 6.23E-16 7.38E-16 1.09E-15 9.05E-16 2.86E-13 9.17E-13
0.3333 0.0000 0.0833 1 1.28296E-13 kpt; spin; max resid(k); each band:
3.30E-16 3.23E-16 5.85E-16 5.94E-16 3.68E-16 3.57E-16 4.54E-16 4.57E-16
3.71E-16 3.79E-16 1.00E-16 8.96E-17 2.00E-16 1.99E-16 2.47E-17 2.74E-17
6.61E-17 5.74E-17 5.37E-17 5.23E-17 4.30E-16 4.90E-16 1.08E-15 9.93E-16
7.60E-16 8.29E-16 5.47E-16 5.98E-16 6.59E-16 5.58E-16 5.05E-16 6.36E-16
5.57E-16 5.33E-16 6.37E-16 7.25E-16 9.28E-16 8.48E-16 9.03E-14 1.28E-13
0.5000 0.0000 0.0833 1 1.45123E-13 kpt; spin; max resid(k); each band:
1.08E-16 1.09E-16 7.85E-16 7.82E-16 3.51E-16 3.64E-16 6.44E-16 6.67E-16
1.12E-16 1.13E-16 9.13E-17 9.18E-17 1.89E-16 1.90E-16 3.42E-17 3.42E-17
7.82E-17 7.90E-17 2.90E-17 2.84E-17 4.09E-17 4.25E-17 1.27E-15 1.27E-15
7.71E-16 7.61E-16 5.15E-16 4.84E-16 5.91E-16 4.91E-16 6.36E-16 5.71E-16
5.23E-16 5.00E-16 6.13E-16 5.92E-16 8.86E-16 9.31E-16 1.45E-13 2.68E-14
-0.3333 0.0000 0.0833 1 6.27348E-14 kpt; spin; max resid(k); each band:
3.45E-16 3.44E-16 5.93E-16 6.02E-16 3.55E-16 3.47E-16 4.73E-16 4.58E-16
3.88E-16 3.68E-16 1.10E-16 9.90E-17 1.90E-16 1.89E-16 2.90E-17 2.71E-17
5.94E-17 4.83E-17 4.82E-17 4.69E-17 4.12E-16 4.86E-16 1.09E-15 1.00E-15
7.65E-16 8.60E-16 5.23E-16 5.53E-16 6.48E-16 6.42E-16 5.03E-16 5.15E-16
6.36E-16 6.88E-16 5.61E-16 5.86E-16 9.78E-16 9.45E-16 6.27E-14 4.85E-14
-0.1667 0.0000 0.0833 1 3.03293E-14 kpt; spin; max resid(k); each band:
9.26E-16 9.41E-16 2.18E-16 2.15E-16 6.92E-16 7.00E-16 4.92E-16 5.10E-16
9.84E-17 9.57E-17 2.91E-16 2.86E-16 3.16E-17 2.94E-17 4.65E-17 4.27E-17
6.02E-17 4.46E-17 1.58E-17 1.44E-17 6.49E-16 5.16E-16 9.92E-16 8.38E-16
7.29E-16 7.55E-16 7.42E-16 9.26E-16 4.11E-16 7.11E-16 5.41E-16 5.49E-16
7.06E-16 9.43E-16 5.88E-16 7.36E-16 1.18E-15 1.04E-15 1.81E-14 3.03E-14
0.1667 0.1667 0.0833 1 8.98770E-12 kpt; spin; max resid(k); each band:
3.10E-16 2.87E-16 6.27E-16 6.04E-16 3.68E-16 3.48E-16 3.12E-16 3.60E-16
6.43E-16 5.49E-16 7.36E-17 7.86E-17 2.32E-16 2.29E-16 2.67E-17 2.48E-17
3.49E-17 3.71E-17 6.25E-17 5.83E-17 5.42E-16 4.46E-16 1.02E-15 8.30E-16
7.89E-16 8.38E-16 6.55E-16 7.24E-16 4.52E-16 5.27E-16 7.04E-16 5.63E-16
4.96E-16 5.52E-16 7.26E-16 8.95E-16 8.37E-16 6.79E-16 1.62E-12 8.99E-12
0.3333 0.1667 0.0833 1 4.17840E-11 kpt; spin; max resid(k); each band:
3.13E-16 3.33E-16 5.28E-16 5.32E-16 2.71E-16 2.97E-16 4.27E-16 4.13E-16
4.48E-16 4.63E-16 7.86E-17 7.66E-17 2.14E-16 1.99E-16 2.74E-17 2.98E-17
5.02E-17 4.72E-17 6.06E-17 6.26E-17 1.84E-16 2.10E-16 1.20E-15 9.76E-16
8.08E-16 7.71E-16 5.55E-16 6.11E-16 4.73E-16 3.99E-16 6.02E-16 6.53E-16
3.82E-16 7.28E-16 5.68E-16 6.88E-16 6.61E-16 8.31E-16 1.74E-12 4.18E-11
0.5000 0.1667 0.0833 1 3.96124E-10 kpt; spin; max resid(k); each band:
3.03E-16 3.10E-16 5.22E-16 5.39E-16 3.04E-16 2.24E-16 4.18E-16 4.61E-16
5.33E-16 4.60E-16 7.18E-17 7.16E-17 2.27E-16 2.28E-16 1.89E-17 1.63E-17
4.93E-17 5.29E-17 6.50E-17 5.41E-17 1.51E-16 1.89E-16 1.30E-15 9.66E-16
8.09E-16 7.49E-16 4.58E-16 4.77E-16 5.66E-16 5.98E-16 5.51E-16 5.81E-16
5.10E-16 7.39E-16 5.77E-16 5.69E-16 6.86E-16 8.48E-16 1.97E-11 3.96E-10
0.3333 0.3333 0.0833 1 1.59756E-09 kpt; spin; max resid(k); each band:
6.43E-16 7.14E-16 1.59E-16 8.87E-17 4.91E-16 9.50E-16 4.22E-16 4.55E-16
4.01E-17 7.99E-17 3.09E-16 2.84E-16 1.64E-17 1.03E-17 4.65E-17 4.42E-17
6.34E-17 4.34E-17 2.09E-17 2.18E-17 1.26E-17 6.35E-18 1.13E-15 4.84E-16
1.89E-16 1.54E-16 4.51E-16 4.51E-16 5.50E-16 2.34E-16 5.46E-16 8.39E-16
3.93E-16 4.09E-16 8.55E-16 7.91E-16 5.90E-16 5.26E-16 3.67E-10 1.60E-09
0.0000 0.0000 0.2500 1 5.40050E-15 kpt; spin; max resid(k); each band:
1.03E-15 1.03E-15 2.81E-16 2.84E-16 4.05E-16 4.12E-16 8.43E-16 8.43E-16
1.02E-17 1.01E-17 3.23E-16 3.23E-16 1.50E-17 1.58E-17 4.67E-17 4.77E-17
6.49E-17 6.51E-17 5.43E-18 5.42E-18 6.41E-16 6.41E-16 8.74E-16 8.74E-16
7.50E-16 7.50E-16 8.76E-16 8.76E-16 7.16E-16 7.16E-16 7.30E-16 7.30E-16
3.94E-16 3.94E-16 7.65E-16 7.65E-16 1.44E-15 1.44E-15 5.08E-15 5.40E-15
0.1667 0.0000 0.2500 1 4.37383E-13 kpt; spin; max resid(k); each band:
8.24E-16 7.36E-16 3.10E-16 2.77E-16 5.98E-16 5.28E-16 4.76E-16 4.71E-16
2.52E-16 2.43E-16 2.35E-16 2.40E-16 9.95E-17 1.01E-16 5.45E-17 4.65E-17
4.23E-17 3.93E-17 3.51E-17 3.47E-17 6.58E-16 5.05E-16 9.64E-16 7.83E-16
7.51E-16 8.06E-16 6.14E-16 8.49E-16 6.48E-16 8.20E-16 7.14E-16 7.29E-16
6.37E-16 5.52E-16 6.27E-16 4.08E-16 8.72E-16 1.05E-15 4.21E-13 4.37E-13
0.3333 0.0000 0.2500 1 1.05740E-12 kpt; spin; max resid(k); each band:
4.14E-16 4.09E-16 5.71E-16 5.41E-16 3.22E-16 3.30E-16 4.92E-16 4.91E-16
3.25E-16 3.16E-16 1.25E-16 1.15E-16 1.87E-16 1.84E-16 3.74E-17 3.31E-17
5.87E-17 5.46E-17 5.29E-17 5.05E-17 3.80E-16 4.44E-16 1.07E-15 9.48E-16
7.74E-16 8.53E-16 6.31E-16 6.65E-16 3.15E-16 7.47E-16 4.24E-16 8.95E-16
5.39E-16 4.59E-16 7.95E-16 6.99E-16 6.79E-16 6.92E-16 1.99E-13 1.06E-12
0.5000 0.0000 0.2500 1 1.25420E-12 kpt; spin; max resid(k); each band:
9.29E-17 8.66E-17 8.51E-16 8.06E-16 3.60E-16 3.59E-16 6.14E-16 6.25E-16
1.46E-16 1.41E-16 5.31E-17 5.40E-17 2.42E-16 2.42E-16 3.21E-17 3.20E-17
6.70E-17 6.78E-17 3.48E-17 3.44E-17 4.22E-17 4.82E-17 1.21E-15 1.24E-15
7.65E-16 7.27E-16 4.76E-16 4.89E-16 6.15E-16 5.45E-16 5.56E-16 4.89E-16
6.87E-16 6.46E-16 6.38E-16 5.98E-16 7.48E-16 7.79E-16 1.25E-12 2.50E-13
-0.3333 0.0000 0.2500 1 6.28940E-11 kpt; spin; max resid(k); each band:
4.04E-16 4.07E-16 5.31E-16 5.02E-16 3.93E-16 3.59E-16 5.54E-16 4.95E-16
3.76E-16 3.35E-16 1.27E-16 1.37E-16 1.65E-16 1.74E-16 2.72E-17 2.77E-17
4.66E-17 4.20E-17 4.27E-17 4.20E-17 3.05E-16 4.19E-16 1.12E-15 9.35E-16
7.69E-16 9.48E-16 5.46E-16 5.66E-16 6.30E-16 6.29E-16 5.10E-16 5.04E-16
6.86E-16 8.16E-16 5.00E-16 5.38E-16 8.20E-16 8.78E-16 5.74E-12 6.29E-11
-0.1667 0.0000 0.2500 1 1.97494E-14 kpt; spin; max resid(k); each band:
8.16E-16 8.44E-16 2.73E-16 2.99E-16 5.02E-16 5.23E-16 5.12E-16 5.40E-16
2.40E-16 2.52E-16 2.31E-16 2.24E-16 9.57E-17 8.80E-17 4.26E-17 4.86E-17
3.87E-17 4.21E-17 3.28E-17 3.17E-17 6.41E-16 5.16E-16 9.48E-16 8.19E-16
7.73E-16 8.07E-16 7.36E-16 9.52E-16 4.35E-16 7.01E-16 5.20E-16 5.59E-16
7.03E-16 1.02E-15 4.86E-16 5.64E-16 1.33E-15 1.05E-15 1.25E-14 1.97E-14
0.1667 0.1667 0.2500 1 3.31155E-13 kpt; spin; max resid(k); each band:
4.24E-16 4.32E-16 5.37E-16 5.15E-16 4.25E-16 4.45E-16 3.25E-16 3.37E-16
4.57E-16 4.45E-16 1.07E-16 1.08E-16 1.95E-16 1.86E-16 4.70E-17 3.16E-17
4.13E-17 3.09E-17 5.90E-17 4.89E-17 4.06E-16 4.77E-16 9.86E-16 8.23E-16
8.22E-16 8.39E-16 6.36E-16 7.67E-16 4.69E-16 5.43E-16 6.73E-16 6.78E-16
5.26E-16 4.62E-16 7.10E-16 7.46E-16 8.14E-16 7.99E-16 1.51E-13 3.31E-13
0.3333 0.1667 0.2500 1 3.22168E-14 kpt; spin; max resid(k); each band:
1.70E-16 1.72E-16 6.98E-16 6.96E-16 1.85E-16 1.67E-16 4.17E-16 4.68E-16
5.16E-16 5.31E-16 3.98E-17 3.54E-17 2.35E-16 2.32E-16 1.59E-17 1.91E-17
4.71E-17 4.92E-17 7.69E-17 7.46E-17 1.48E-16 1.65E-16 1.14E-15 9.69E-16
8.06E-16 7.63E-16 5.97E-16 5.41E-16 5.51E-16 4.32E-16 5.59E-16 7.01E-16
4.85E-16 5.54E-16 6.62E-16 6.77E-16 7.79E-16 6.71E-16 3.22E-14 2.15E-14
0.5000 0.1667 0.2500 1 9.91267E-12 kpt; spin; max resid(k); each band:
1.85E-16 1.76E-16 6.78E-16 6.62E-16 1.79E-16 1.57E-16 4.86E-16 4.97E-16
5.86E-16 4.90E-16 3.52E-17 3.40E-17 2.44E-16 2.39E-16 1.43E-17 1.51E-17
4.46E-17 4.81E-17 7.12E-17 5.93E-17 7.64E-17 9.43E-17 1.25E-15 9.57E-16
8.39E-16 7.72E-16 4.92E-16 5.04E-16 5.39E-16 6.43E-16 4.61E-16 7.09E-16
4.59E-16 6.48E-16 6.31E-16 6.29E-16 7.75E-16 7.42E-16 7.41E-13 9.91E-12
0.3333 0.3333 0.2500 1 3.54810E-09 kpt; spin; max resid(k); each band:
6.66E-16 7.41E-16 1.52E-16 1.12E-16 4.50E-16 7.96E-16 4.16E-16 4.24E-16
1.93E-16 1.08E-16 2.86E-16 2.67E-16 1.61E-17 9.64E-18 4.16E-17 5.57E-17
4.05E-17 4.31E-17 2.22E-17 2.72E-17 1.06E-17 6.46E-18 1.10E-15 4.70E-16
1.65E-16 1.33E-16 4.31E-16 3.67E-16 5.92E-16 5.88E-16 3.76E-16 7.31E-16
3.78E-16 3.62E-16 9.00E-16 9.02E-16 5.58E-16 6.21E-16 2.78E-10 3.55E-09
0.0000 0.0000 0.4167 1 6.88856E-15 kpt; spin; max resid(k); each band:
1.00E-15 1.00E-15 3.65E-16 3.63E-16 8.98E-16 8.98E-16 3.39E-16 3.37E-16
9.48E-18 9.30E-18 3.19E-16 3.19E-16 1.57E-17 1.48E-17 4.40E-17 4.49E-17
5.42E-17 5.42E-17 4.24E-18 4.26E-18 6.52E-16 6.52E-16 8.67E-16 8.67E-16
8.28E-16 8.28E-16 8.66E-16 8.66E-16 5.85E-16 5.87E-16 7.45E-16 7.41E-16
4.49E-16 4.48E-16 7.86E-16 7.86E-16 1.88E-15 1.74E-15 6.89E-15 2.22E-15
0.1667 0.0000 0.4167 1 1.75900E-13 kpt; spin; max resid(k); each band:
7.64E-16 6.82E-16 3.22E-16 3.49E-16 6.71E-16 5.93E-16 4.36E-16 4.49E-16
1.86E-16 1.83E-16 2.31E-16 2.38E-16 9.82E-17 9.76E-17 6.56E-17 5.47E-17
4.39E-17 3.78E-17 3.22E-17 3.13E-17 4.63E-16 5.99E-16 9.39E-16 8.02E-16
7.93E-16 8.42E-16 6.07E-16 8.80E-16 8.68E-16 7.70E-16 5.18E-16 3.75E-16
6.19E-16 8.90E-16 5.03E-16 3.23E-16 8.51E-16 1.03E-15 1.76E-13 1.02E-13
0.3333 0.0000 0.4167 1 1.33732E-11 kpt; spin; max resid(k); each band:
3.49E-16 3.75E-16 6.25E-16 5.57E-16 3.52E-16 3.27E-16 5.75E-16 5.69E-16
2.68E-16 2.69E-16 1.14E-16 1.06E-16 2.10E-16 2.02E-16 2.98E-17 2.54E-17
6.41E-17 5.36E-17 4.74E-17 4.83E-17 2.24E-16 2.96E-16 1.15E-15 9.08E-16
7.91E-16 9.16E-16 5.53E-16 6.16E-16 3.61E-16 5.23E-16 8.35E-16 1.05E-15
3.35E-16 5.06E-16 5.58E-16 8.26E-16 4.96E-16 6.39E-16 1.34E-11 9.03E-12
0.5000 0.0000 0.4167 1 5.86096E-11 kpt; spin; max resid(k); each band:
1.72E-16 1.69E-16 6.44E-16 6.06E-16 3.46E-16 3.48E-16 7.05E-16 7.14E-16
2.02E-16 2.08E-16 9.71E-17 9.56E-17 1.69E-16 1.72E-16 2.89E-17 2.87E-17
5.51E-17 5.53E-17 4.28E-17 4.29E-17 4.61E-17 5.19E-17 1.01E-15 1.03E-15
8.92E-16 8.57E-16 5.29E-16 5.37E-16 4.66E-16 4.19E-16 8.31E-16 7.85E-16
5.52E-16 4.98E-16 6.63E-16 6.30E-16 5.45E-16 5.93E-16 3.33E-11 5.86E-11
-0.3333 0.0000 0.4167 1 1.68549E-09 kpt; spin; max resid(k); each band:
3.48E-16 3.40E-16 6.09E-16 5.23E-16 3.76E-16 3.38E-16 5.63E-16 6.08E-16
3.01E-16 3.20E-16 1.24E-16 1.15E-16 1.76E-16 1.86E-16 2.73E-17 3.19E-17
5.18E-17 4.56E-17 4.15E-17 4.17E-17 1.29E-16 1.99E-16 1.21E-15 8.94E-16
8.05E-16 9.77E-16 5.57E-16 6.12E-16 6.11E-16 5.73E-16 6.19E-16 5.79E-16
5.98E-16 8.08E-16 6.69E-16 7.61E-16 5.12E-16 6.26E-16 1.01E-09 1.69E-09
-0.1667 0.0000 0.4167 1 5.77357E-14 kpt; spin; max resid(k); each band:
8.12E-16 7.46E-16 3.09E-16 3.42E-16 6.16E-16 5.28E-16 4.52E-16 4.98E-16
1.73E-16 1.89E-16 2.35E-16 2.36E-16 9.33E-17 8.75E-17 6.03E-17 5.06E-17
4.46E-17 4.17E-17 2.90E-17 3.00E-17 4.62E-16 5.89E-16 9.33E-16 8.17E-16
8.02E-16 8.43E-16 6.84E-16 9.05E-16 5.81E-16 7.48E-16 4.96E-16 5.97E-16
8.01E-16 5.47E-16 6.67E-16 6.08E-16 8.83E-16 1.07E-15 5.26E-14 5.77E-14
0.1667 0.1667 0.4167 1 4.32203E-14 kpt; spin; max resid(k); each band:
5.53E-16 5.65E-16 4.53E-16 4.21E-16 4.30E-16 4.36E-16 4.47E-16 4.55E-16
2.71E-16 2.54E-16 1.40E-16 1.46E-16 1.61E-16 1.56E-16 4.01E-17 3.64E-17
6.20E-17 5.43E-17 4.49E-17 3.73E-17 2.66E-16 3.41E-16 1.03E-15 8.73E-16
8.19E-16 8.35E-16 6.23E-16 7.92E-16 5.41E-16 6.16E-16 4.55E-16 7.82E-16
5.44E-16 5.53E-16 5.25E-16 6.33E-16 8.87E-16 8.13E-16 8.94E-15 4.32E-14
0.3333 0.1667 0.4167 1 3.81665E-12 kpt; spin; max resid(k); each band:
2.90E-16 2.74E-16 6.31E-16 6.03E-16 2.84E-16 2.33E-16 4.97E-16 5.00E-16
4.38E-16 4.11E-16 6.45E-17 6.60E-17 2.31E-16 2.23E-16 1.97E-17 2.19E-17
4.50E-17 4.38E-17 6.10E-17 4.64E-17 6.31E-17 7.35E-17 1.18E-15 9.10E-16
8.59E-16 7.55E-16 5.10E-16 5.36E-16 4.78E-16 6.33E-16 4.78E-16 7.23E-16
5.47E-16 6.43E-16 6.24E-16 7.05E-16 7.47E-16 6.61E-16 3.82E-12 3.36E-12
0.5000 0.1667 0.4167 1 7.22119E-10 kpt; spin; max resid(k); each band:
2.80E-16 2.99E-16 6.02E-16 5.84E-16 2.71E-16 2.26E-16 4.55E-16 4.97E-16
4.84E-16 4.66E-16 6.06E-17 6.04E-17 2.14E-16 2.07E-16 2.00E-17 2.25E-17
4.41E-17 4.85E-17 5.47E-17 4.59E-17 1.64E-17 1.87E-17 1.20E-15 9.02E-16
8.95E-16 7.95E-16 5.15E-16 5.50E-16 4.63E-16 7.09E-16 3.77E-16 7.16E-16
5.37E-16 6.41E-16 6.76E-16 6.58E-16 7.29E-16 6.27E-16 1.24E-11 7.22E-10
0.3333 0.3333 0.4167 1 5.96650E-09 kpt; spin; max resid(k); each band:
7.86E-17 9.39E-17 7.29E-16 8.03E-16 5.12E-17 7.76E-17 5.10E-16 4.15E-16
5.30E-16 8.62E-16 1.43E-17 9.62E-18 2.66E-16 2.56E-16 5.93E-18 7.49E-18
3.43E-17 4.36E-17 5.04E-17 7.23E-17 8.84E-18 7.41E-18 1.07E-15 4.44E-16
1.41E-16 1.13E-16 4.23E-16 3.47E-16 5.83E-16 5.65E-16 4.07E-16 7.03E-16
4.67E-16 3.82E-16 1.02E-15 8.98E-16 4.96E-16 5.87E-16 3.49E-11 5.97E-09
prteigrs : about to open file tz2_2_MPI4o_DS21_EIG
Fermi (or HOMO) energy (eV) = 4.37849 Average Vxc (eV)= -9.57496
Eigenvalues ( eV ) for nkpt= 30 k points:
kpt# 1, nband= 40, wtk= 0.00926, kpt= 0.0000 0.0000 0.0833 (reduced coord)
-31.87938 -31.87938 -31.72739 -31.72535 -30.71460 -30.71239 -30.56682 -30.56682
-30.44672 -30.44672 -19.74568 -19.74568 -19.71681 -19.71638 -17.03341 -17.03283
-16.99727 -16.99727 -16.97597 -16.97597 -9.26244 -9.26244 -7.57803 -7.57803
-4.92786 -4.92786 1.62329 1.62329 2.31551 2.31551 2.80326 2.80326
3.28078 3.28086 3.64968 3.64975 3.73535 3.73535 5.04409 5.04409
kpt# 2, nband= 40, wtk= 0.02778, kpt= 0.1667 0.0000 0.0833 (reduced coord)
-31.77285 -31.77151 -31.59583 -31.59540 -30.56842 -30.56830 -30.54911 -30.54880
-30.29955 -30.29905 -19.71868 -19.71826 -19.67355 -19.67348 -16.99498 -16.99478
-16.98870 -16.98718 -16.93683 -16.93669 -9.04011 -9.03894 -7.47225 -7.46789
-5.00939 -5.00211 0.65463 0.81910 1.51748 1.64135 2.41968 2.43108
3.02693 3.04097 3.49836 3.52963 3.86427 3.88358 5.54191 5.60079
kpt# 3, nband= 40, wtk= 0.02778, kpt= 0.3333 0.0000 0.0833 (reduced coord)
-32.26367 -32.26347 -31.97316 -31.97220 -31.04392 -31.04354 -30.92657 -30.92551
-30.52678 -30.52664 -19.86319 -19.86239 -19.76240 -19.76195 -17.11600 -17.11587
-17.09247 -17.09171 -16.99566 -16.99541 -8.45619 -8.45614 -7.24702 -7.23837
-5.41471 -5.40898 0.03272 0.20972 0.60144 0.65211 1.54146 1.64394
1.88546 1.90085 3.17539 3.17820 3.88417 3.88438 5.63389 5.70610
kpt# 4, nband= 40, wtk= 0.02778, kpt= 0.5000 0.0000 0.0833 (reduced coord)
-32.11453 -32.11441 -31.98986 -31.98886 -30.95436 -30.95402 -30.79031 -30.78881
-30.47286 -30.47281 -19.79909 -19.79880 -19.77662 -19.77642 -17.09926 -17.09893
-17.03989 -17.03966 -16.99902 -16.99877 -7.97952 -7.97950 -7.22016 -7.21983
-5.73274 -5.73174 -0.08389 -0.02502 0.15697 0.22295 1.17604 1.18515
1.42172 1.42418 3.23025 3.23153 3.99298 3.99522 5.44462 5.44755
kpt# 5, nband= 40, wtk= 0.02778, kpt= -0.3333 0.0000 0.0833 (reduced coord)
-32.26494 -32.26433 -31.97347 -31.97281 -31.04296 -31.04287 -30.91790 -30.91752
-30.52630 -30.52613 -19.86181 -19.86133 -19.76312 -19.76290 -17.12110 -17.12093
-17.08539 -17.08496 -16.99579 -16.99554 -8.44160 -8.44156 -7.30599 -7.29756
-5.31260 -5.30658 -0.31708 -0.18174 0.38429 0.45221 1.62185 1.63618
2.47838 2.52191 3.42910 3.44698 4.21399 4.21560 5.30547 5.42443
kpt# 6, nband= 40, wtk= 0.02778, kpt= -0.1667 0.0000 0.0833 (reduced coord)
-31.77361 -31.77329 -31.59618 -31.59588 -30.56858 -30.56807 -30.55366 -30.55359
-30.30191 -30.30181 -19.72015 -19.71939 -19.67457 -19.67450 -16.99436 -16.99396
-16.98959 -16.98792 -16.94014 -16.94003 -9.03857 -9.03736 -7.48091 -7.47661
-4.98688 -4.97945 0.58234 0.79668 1.24797 1.43523 2.28645 2.29536
3.37406 3.39741 3.80724 3.85552 4.26111 4.32084 5.05542 5.15252
kpt# 7, nband= 40, wtk= 0.05556, kpt= 0.1667 0.1667 0.0833 (reduced coord)
-32.03470 -32.03403 -31.83019 -31.82917 -30.85721 -30.85602 -30.64821 -30.64714
-30.62124 -30.62039 -19.79496 -19.79407 -19.73965 -19.73903 -17.07281 -17.07230
-17.02131 -17.01980 -17.00108 -17.00035 -8.62851 -8.62783 -7.31424 -7.30607
-5.23934 -5.23061 0.01408 0.21778 0.52073 0.66175 2.06251 2.10563
2.41662 2.47865 3.07836 3.13066 3.68899 3.71214 5.89633 6.04075
kpt# 8, nband= 40, wtk= 0.05556, kpt= 0.3333 0.1667 0.0833 (reduced coord)
-32.06663 -32.06544 -31.93633 -31.93494 -30.88774 -30.88636 -30.79969 -30.79854
-30.69913 -30.69704 -19.80954 -19.80871 -19.76910 -19.76849 -17.07938 -17.07721
-17.04876 -17.04757 -17.02267 -17.02250 -8.05014 -8.04606 -7.08936 -7.07532
-5.81813 -5.81264 0.03237 0.15420 0.35698 0.42623 1.07335 1.09706
1.65506 1.77119 2.20043 2.29268 3.29196 3.32518 6.29787 6.41617
kpt# 9, nband= 40, wtk= 0.05556, kpt= 0.5000 0.1667 0.0833 (reduced coord)
-32.06536 -32.06400 -31.93732 -31.93506 -30.88262 -30.88169 -30.80761 -30.80367
-30.70221 -30.70046 -19.80943 -19.80867 -19.76933 -19.76831 -17.07258 -17.07015
-17.05334 -17.05302 -17.02603 -17.02473 -8.03828 -8.03393 -7.13206 -7.11797
-5.76723 -5.76127 -0.18020 -0.07854 0.31364 0.37535 1.22450 1.25936
1.80619 1.83216 2.38453 2.45041 3.17436 3.22645 6.38431 6.58106
kpt# 10, nband= 40, wtk= 0.01852, kpt= 0.3333 0.3333 0.0833 (reduced coord)
-32.02112 -32.01934 -31.94017 -31.93867 -30.84239 -30.84080 -30.78352 -30.78042
-30.71739 -30.71695 -19.79111 -19.79071 -19.77621 -19.77345 -17.05762 -17.05407
-17.05384 -17.05071 -17.02791 -17.02510 -7.84200 -7.83331 -6.74946 -6.71221
-6.32174 -6.31158 0.06916 0.45484 0.49699 0.64695 0.70445 0.96229
1.55949 1.56894 1.73512 1.80131 2.28532 2.31960 7.07841 7.28206
kpt# 11, nband= 40, wtk= 0.00926, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-31.61196 -31.61196 -31.35701 -31.35551 -30.40048 -30.39844 -30.30212 -30.30212
-30.03135 -30.03135 -19.66371 -19.66371 -19.59849 -19.59788 -16.95979 -16.95961
-16.92555 -16.92555 -16.87162 -16.87162 -9.13716 -9.13716 -7.89348 -7.89348
-4.57846 -4.57846 1.09908 1.09908 2.47047 2.47047 2.80440 2.80440
3.17438 3.17453 3.83993 3.84012 4.11755 4.11755 4.89032 4.89032
kpt# 12, nband= 40, wtk= 0.02778, kpt= 0.1667 0.0000 0.2500 (reduced coord)
-31.85655 -31.85549 -31.71418 -31.71375 -30.67498 -30.67433 -30.62628 -30.62615
-30.36678 -30.36663 -19.74377 -19.74319 -19.70381 -19.70347 -17.02159 -17.02122
-17.01252 -17.01200 -16.95184 -16.95182 -8.92094 -8.92009 -7.75195 -7.74745
-4.76632 -4.75850 0.76663 0.87908 1.86425 1.86549 2.33593 2.36020
2.70373 2.81088 3.11404 3.13559 3.47453 3.49426 5.88183 5.92771
kpt# 13, nband= 40, wtk= 0.02778, kpt= 0.3333 0.0000 0.2500 (reduced coord)
-32.13359 -32.13310 -31.91775 -31.91635 -30.95569 -30.95469 -30.86780 -30.86733
-30.48618 -30.48592 -19.82777 -19.82706 -19.75096 -19.75069 -17.09017 -17.08939
-17.06791 -17.06739 -16.98957 -16.98950 -8.37811 -8.37705 -7.37761 -7.36760
-5.40472 -5.40008 0.34550 0.49038 0.81435 0.99906 1.25796 1.59770
2.00140 2.01697 2.63019 2.67218 3.23188 3.23832 6.13384 6.19575
kpt# 14, nband= 40, wtk= 0.02778, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-31.99835 -31.99777 -31.91507 -31.91418 -30.87707 -30.87582 -30.68782 -30.68613
-30.44700 -30.44695 -19.76978 -19.76969 -19.75498 -19.75456 -17.07084 -17.07042
-17.01894 -17.01887 -16.98723 -16.98716 -7.96515 -7.96510 -7.18339 -7.18265
-5.82173 -5.81967 -0.50635 -0.48602 0.45592 0.47872 1.56948 1.57355
1.92120 1.92720 2.86833 2.87493 3.34581 3.35001 5.94385 5.95801
kpt# 15, nband= 40, wtk= 0.02778, kpt= -0.3333 0.0000 0.2500 (reduced coord)
-32.13319 -32.13296 -31.91771 -31.91762 -30.95314 -30.95294 -30.86898 -30.86859
-30.48693 -30.48672 -19.82671 -19.82659 -19.75197 -19.75183 -17.08642 -17.08584
-17.07118 -17.07085 -16.98976 -16.98968 -8.33798 -8.33667 -7.49652 -7.48670
-5.21093 -5.20578 -0.43493 -0.33214 0.43830 0.48417 1.73624 1.74422
2.74628 2.77688 3.50610 3.53982 3.75838 3.76555 5.50221 5.68776
kpt# 16, nband= 40, wtk= 0.02778, kpt= -0.1667 0.0000 0.2500 (reduced coord)
-31.85668 -31.85624 -31.71496 -31.71481 -30.68028 -30.67956 -30.62624 -30.62614
-30.37426 -30.37401 -19.74413 -19.74389 -19.70478 -19.70429 -17.02293 -17.02264
-17.00637 -17.00634 -16.96040 -16.95959 -8.91640 -8.91547 -7.76756 -7.76318
-4.72149 -4.71334 0.55456 0.73892 1.26146 1.41629 2.25097 2.26635
3.30016 3.32014 3.54665 3.55965 4.37191 4.37849 5.15382 5.15928
kpt# 17, nband= 40, wtk= 0.05556, kpt= 0.1667 0.1667 0.2500 (reduced coord)
-32.05300 -32.05292 -31.87232 -31.87121 -30.89146 -30.89101 -30.72670 -30.72476
-30.63080 -30.62950 -19.80403 -19.80342 -19.75264 -19.75177 -17.07450 -17.07368
-17.04164 -17.03937 -17.00846 -17.00751 -8.52399 -8.52341 -7.52570 -7.51670
-5.12022 -5.11160 0.13907 0.32416 0.73242 0.86525 1.64534 1.74363
2.12482 2.19088 3.39587 3.49070 3.62009 3.76739 5.73477 5.83633
kpt# 18, nband= 40, wtk= 0.05556, kpt= 0.3333 0.1667 0.2500 (reduced coord)
-32.07998 -32.07798 -31.90057 -31.89975 -30.90657 -30.90548 -30.75396 -30.75263
-30.65977 -30.65756 -19.81178 -19.81057 -19.75604 -19.75510 -17.08114 -17.07962
-17.04328 -17.04137 -17.01271 -17.01212 -8.01798 -8.01335 -7.10716 -7.09205
-5.85249 -5.84752 -0.08430 0.02177 0.14674 0.25396 1.11381 1.23628
1.87130 1.89212 2.44377 2.50124 3.66299 3.68991 5.90289 5.97023
kpt# 19, nband= 40, wtk= 0.05556, kpt= 0.5000 0.1667 0.2500 (reduced coord)
-32.07835 -32.07748 -31.89964 -31.89809 -30.90451 -30.90355 -30.75216 -30.75100
-30.65499 -30.65323 -19.81113 -19.81005 -19.75618 -19.75549 -17.08250 -17.07942
-17.04516 -17.04318 -17.00915 -17.00865 -7.99059 -7.98523 -7.19648 -7.18111
-5.75143 -5.74546 -0.49960 -0.43151 0.32844 0.43992 1.16114 1.31552
1.79076 1.87910 2.93491 2.94828 3.70875 3.73442 5.81033 6.02647
kpt# 20, nband= 40, wtk= 0.01852, kpt= 0.3333 0.3333 0.2500 (reduced coord)
-31.93800 -31.93640 -31.84521 -31.84348 -30.79053 -30.78900 -30.67473 -30.67272
-30.55307 -30.55285 -19.76431 -19.76383 -19.74293 -19.74063 -17.04400 -17.04083
-17.03100 -17.02763 -16.98778 -16.98466 -7.83549 -7.82701 -6.74074 -6.70351
-6.31278 -6.30237 -0.30317 -0.02370 0.09737 0.26480 0.26968 0.47689
2.34821 2.35117 2.59649 2.60025 2.97056 2.98583 6.35214 6.63126
kpt# 21, nband= 40, wtk= 0.00926, kpt= 0.0000 0.0000 0.4167 (reduced coord)
-31.90955 -31.90955 -31.49548 -31.49526 -30.64653 -30.64653 -30.54992 -30.54959
-30.06938 -30.06938 -19.75627 -19.75627 -19.62424 -19.62419 -17.01109 -17.01105
-17.00921 -17.00921 -16.88263 -16.88263 -8.94037 -8.94037 -8.24636 -8.24636
-4.24326 -4.24326 0.68266 0.68266 2.39312 2.39312 3.02570 3.02570
3.10735 3.10741 3.99556 3.99570 4.34699 4.34699 4.81936 4.81936
kpt# 22, nband= 40, wtk= 0.02778, kpt= 0.1667 0.0000 0.4167 (reduced coord)
-32.00297 -32.00242 -31.73675 -31.73562 -30.83081 -30.82970 -30.69099 -30.68992
-30.35250 -30.35224 -19.78503 -19.78415 -19.70760 -19.70696 -17.06024 -17.05918
-17.02554 -17.02471 -16.95570 -16.95517 -8.73121 -8.73104 -8.08128 -8.07591
-4.52247 -4.51400 0.77393 0.85510 1.76152 1.91243 2.14971 2.27623
2.73865 2.78282 2.94430 2.95305 3.55983 3.57923 5.82734 5.90882
kpt# 23, nband= 40, wtk= 0.02778, kpt= 0.3333 0.0000 0.4167 (reduced coord)
-32.02798 -32.02769 -31.86829 -31.86791 -30.87680 -30.87621 -30.72227 -30.72205
-30.47311 -30.47303 -19.79322 -19.79229 -19.73854 -19.73787 -17.06907 -17.06868
-17.03729 -17.03573 -16.98252 -16.98242 -8.24778 -8.24412 -7.59740 -7.58476
-5.30298 -5.29908 0.02300 0.10885 1.08038 1.24170 1.58662 1.83910
2.28476 2.35436 2.49881 2.62389 2.77669 2.81800 6.29702 6.38966
kpt# 24, nband= 40, wtk= 0.02778, kpt= 0.5000 0.0000 0.4167 (reduced coord)
-31.99455 -31.99453 -31.85824 -31.85812 -30.82134 -30.82112 -30.70965 -30.70916
-30.41098 -30.41096 -19.77315 -19.77304 -19.73458 -19.73417 -17.06236 -17.06217
-17.02063 -17.02034 -16.97362 -16.97353 -7.95100 -7.95098 -7.14225 -7.14182
-5.91290 -5.91184 -0.77881 -0.77325 0.95141 0.95811 1.66780 1.67011
2.11612 2.12140 2.65029 2.65428 3.17598 3.17736 5.92282 5.93799
kpt# 25, nband= 40, wtk= 0.02778, kpt= -0.3333 0.0000 0.4167 (reduced coord)
-32.03270 -32.03190 -31.87022 -31.86937 -30.87820 -30.87698 -30.72358 -30.72267
-30.47814 -30.47803 -19.79234 -19.79227 -19.73993 -19.73930 -17.06984 -17.06960
-17.03400 -17.03265 -16.98588 -16.98583 -8.21337 -8.20881 -7.66762 -7.65425
-5.21067 -5.20657 -0.30727 -0.22381 0.78728 0.79361 1.92534 1.95500
2.37754 2.39933 3.05428 3.06412 3.29292 3.32718 5.89632 6.04933
kpt# 26, nband= 40, wtk= 0.02778, kpt= -0.1667 0.0000 0.4167 (reduced coord)
-32.00180 -32.00027 -31.73349 -31.73291 -30.83012 -30.82834 -30.68473 -30.68424
-30.35514 -30.35494 -19.78406 -19.78327 -19.70726 -19.70685 -17.06097 -17.06057
-17.01997 -17.01973 -16.95902 -16.95836 -8.72632 -8.72618 -8.09074 -8.08542
-4.49935 -4.49067 0.62062 0.73584 1.53726 1.58153 2.28324 2.29194
2.89465 2.90862 3.13944 3.17710 3.99559 4.01235 5.52873 5.58656
kpt# 27, nband= 40, wtk= 0.05556, kpt= 0.1667 0.1667 0.4167 (reduced coord)
-32.07293 -32.07094 -31.92808 -31.92617 -30.88685 -30.88431 -30.77375 -30.77264
-30.65223 -30.65134 -19.80302 -19.80233 -19.76981 -19.76859 -17.07653 -17.07520
-17.04800 -17.04661 -17.01885 -17.01728 -8.36721 -8.36402 -7.77857 -7.76686
-5.01394 -5.00545 0.38352 0.55082 0.75949 0.98562 1.20527 1.54315
2.18849 2.25308 2.98325 3.01202 3.94075 3.97938 5.70774 5.79997
kpt# 28, nband= 40, wtk= 0.05556, kpt= 0.3333 0.1667 0.4167 (reduced coord)
-32.09177 -32.09003 -31.90510 -31.90329 -30.91724 -30.91537 -30.75125 -30.74996
-30.63953 -30.63876 -19.81141 -19.81081 -19.75793 -19.75702 -17.08321 -17.08165
-17.04497 -17.04317 -17.01020 -17.00961 -7.96848 -7.96268 -7.17651 -7.15998
-5.83388 -5.82880 -0.39610 -0.33103 0.15588 0.32692 0.82344 1.01101
2.58356 2.63028 3.04367 3.16722 3.31359 3.46465 5.87698 6.01542
kpt# 29, nband= 40, wtk= 0.05556, kpt= 0.5000 0.1667 0.4167 (reduced coord)
-32.09290 -32.09118 -31.90573 -31.90386 -30.91842 -30.91598 -30.74861 -30.74774
-30.64226 -30.64033 -19.81097 -19.81021 -19.75868 -19.75747 -17.08364 -17.08146
-17.04303 -17.04079 -17.01238 -17.01142 -7.95223 -7.94588 -7.22319 -7.20635
-5.78386 -5.77828 -0.57773 -0.51814 0.27108 0.48537 0.77772 1.01171
2.37498 2.42560 3.30944 3.33374 3.74266 3.82177 5.51690 5.74680
kpt# 30, nband= 40, wtk= 0.01852, kpt= 0.3333 0.3333 0.4167 (reduced coord)
-32.20060 -32.19921 -32.05677 -32.05525 -31.03799 -31.03652 -30.85867 -30.85699
-30.85280 -30.85219 -19.85151 -19.84850 -19.80186 -19.80082 -17.11607 -17.10938
-17.07574 -17.07206 -17.05353 -17.05251 -7.82927 -7.82098 -6.73299 -6.69571
-6.30443 -6.29376 -0.55232 -0.29909 -0.16373 -0.00701 0.02294 0.20227
3.08319 3.16459 3.31800 3.39900 3.68370 3.69368 5.41802 5.81077
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
)Next maximum= 1.2338E+00 at reduced coord. 0.6333 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
)Next minimum= 1.7777E-03 at reduced coord. 0.0000 0.0000 0.4889
Integrated= 3.8000E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.45253626E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.45253626E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.45244125E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.2734E+02 GPa]
- sigma(1 1)= 4.27350849E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.27350849E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.27322896E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 236
message: |
xgScalapack in auto mode
...
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 15.000 => boxcut(ratio)= 2.04218
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3
wfconv: 50 bands initialized randomly with npw= 1906, for ikpt= 1
wfconv: 50 bands initialized randomly with npw= 1916, for ikpt= 2
wfconv: 50 bands initialized randomly with npw= 1904, for ikpt= 3
wfconv: 50 bands initialized randomly with npw= 1902, for ikpt= 4
wfconv: 50 bands initialized randomly with npw= 1886, for ikpt= 5
wfconv: 50 bands initialized randomly with npw= 1896, for ikpt= 6
wfconv: 50 bands initialized randomly with npw= 1880, for ikpt= 7
wfconv: 50 bands initialized randomly with npw= 1872, for ikpt= 8
wfconv: 50 bands initialized randomly with npw= 1884, for ikpt= 9
wfconv: 50 bands initialized randomly with npw= 1911, for ikpt= 10
wfconv: 50 bands initialized randomly with npw= 1879, for ikpt= 11
wfconv: 50 bands initialized randomly with npw= 1883, for ikpt= 12
wfconv: 50 bands initialized randomly with npw= 1891, for ikpt= 13
wfconv: 50 bands initialized randomly with npw= 1891, for ikpt= 14
wfconv: 50 bands initialized randomly with npw= 1907, for ikpt= 15
About to read data(r) from: tz2_2_MPI4o_DS21_DEN
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a density | input file contains a density
. ABINIT code version 9.7.5 | ABINIT code version 9.7.5
. date 20220704 bantot 2950 natom 3 | date 20220704 bantot 1200 natom 3
nkpt 59 nsym 6 ngfft 30, 30, 45 | nkpt 30 nsym 6 ngfft 30, 30, 45
ntypat 3 ecut_eff 15.0000000 | ntypat 3 ecut_eff 15.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
6.9288094 4.0003500 0.0000000 | 6.9288094 4.0003500 0.0000000
-6.9288094 4.0003500 0.0000000 | -6.9288094 4.0003500 0.0000000
0.0000000 0.0000000 12.3580000 | 0.0000000 0.0000000 12.3580000
symafm: | symafm:
1 1 1 1 1 1 | 1 1 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
typat: | typat:
1 2 3 | 1 2 3
so_psp : | so_psp :
1 1 1 | 1 1 1
--- !COMMENT
src_file: m_hdr.F90
src_line: 4445
message: |
input kptrlatt = 0 0 0 0 0 0 0 0 0 /= disk file kptrlatt = 6 0 0 0 6 0 0 0 6
...
--- !COMMENT
src_file: m_hdr.F90
src_line: 4448
message: |
input kptopt = -7 /= disk file kptopt = 1
...
--- !WARNING
src_file: m_hdr.F90
src_line: 4469
message: |
input ival=0 not equal disk file ival=19
...
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
znucl: | znucl:
83.00 52.00 53.00 | 83.00 52.00 53.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 15.0 | pspdat 180423 pspcod 8 zion 15.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 16.0 | pspdat 180423 pspcod 8 zion 16.0
pseudopotential atom type 3: | pseudopotential atom type 3:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 7.0 | pspdat 180423 pspcod 8 zion 7.0
xred: | xred:
0.0000000 0.0000000 0.0041860 | 0.0000000 0.0000000 0.0041860
0.6666667 0.3333333 0.2722370 | 0.6666667 0.3333333 0.2722370
0.3333333 0.6666667 0.6735780 | 0.3333333 0.6666667 0.6735780
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
read_rhor completed. cpu: 0.00 [s] , wall: 0.00 [s] <<< TIME
================================================================================
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 15.000 => boxcut(ratio)= 2.04218
Max number of non-self-consistent loops: 30
k-point: [ 1 / 59 ], spin: 1
Max resid = 6.58328E-01 (exclude nbdbuf bands). One NSCF iteration cpu-time: 0.95 [s] , wall-time: 0.95 [s]
Max resid = 2.16858E-02 (exclude nbdbuf bands). One NSCF iteration cpu-time: 0.94 [s] , wall-time: 0.94 [s]
Max resid = 3.88583E-03 (exclude nbdbuf bands). One NSCF iteration cpu-time: 0.94 [s] , wall-time: 0.94 [s]
Printing residuals every mod(20) iterations...
NSCF loop completed after 11 iterations
-------------------------------------------------------------------------------------------------
Ekinetic = : 0.000000E+00 Ha , 0.000000E+00 eV
Evext_l = : 0.000000E+00 Ha , 0.000000E+00 eV
Evext_nl = : 0.000000E+00 Ha , 0.000000E+00 eV
Epsp_core = : 5.487495E+00 Ha , 1.493223E+02 eV
Ehartree = : 0.000000E+00 Ha , 0.000000E+00 eV
Exc_ks = : -4.914515E+01 Ha , -1.337308E+03 eV
Enn = : -1.126717E+02 Ha , -3.065952E+03 eV
-------------------------------------------------------------------------------------------------
Etot = : -1.563293E+02 Ha , -4.253938E+03 eV
-------------------------------------------------------------------------------------------------
fftdatar_write: About to write data to: tz2_2_MPI4o_DS22_DEN with iomode: IO_MODE_FORTRAN
IO operation completed. cpu: 0.00 [s] , wall: 0.09 [s] <<< TIME
- Creating netcdf file WITHOUT MPI-IO support: tz2_2_MPI4o_DS22_GSR.nc
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.68666889
2 2.00000 11.94660381
3 2.00000 2.85822297
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.176E-08; max= 99.914E-08
0.5000 0.0000 0.0000 1 2.51447E-04 kpt; spin; max resid(k); each band:
1.28E-07 3.50E-07 1.89E-07 3.76E-07 2.79E-07 5.99E-07 1.97E-07 7.55E-07
2.36E-07 5.58E-07 1.86E-07 5.72E-07 2.45E-07 4.92E-07 5.25E-07 9.88E-07
2.18E-07 6.69E-07 7.57E-07 9.61E-07 2.15E-07 6.68E-07 6.65E-07 8.99E-07
3.42E-07 9.32E-07 1.91E-07 9.72E-07 2.15E-07 5.58E-07 3.15E-07 8.10E-07
5.01E-07 9.83E-07 1.73E-07 3.93E-07 3.96E-07 8.55E-07 1.87E-07 3.02E-07
1.96E-07 4.43E-07 2.09E-07 4.55E-07 2.93E-07 4.57E-07 8.57E-07 6.54E-07
2.28E-06 2.51E-04
0.4444 0.0000 0.0000 1 4.50523E-05 kpt; spin; max resid(k); each band:
5.46E-07 2.73E-07 5.67E-07 2.56E-07 3.16E-07 5.14E-07 4.71E-07 6.40E-07
6.70E-07 4.37E-07 9.22E-07 9.68E-07 2.30E-07 3.07E-07 2.68E-07 3.14E-07
2.63E-07 3.07E-07 4.05E-07 2.21E-07 3.96E-07 3.37E-07 8.29E-07 5.48E-07
5.03E-07 8.28E-07 8.08E-07 2.27E-07 2.52E-07 2.99E-07 2.09E-07 8.46E-07
2.41E-07 2.52E-07 3.32E-07 4.35E-07 3.09E-07 5.91E-07 3.76E-07 3.06E-07
3.06E-07 5.06E-07 7.34E-07 4.17E-07 4.15E-07 2.97E-07 8.46E-07 5.04E-07
1.88E-05 4.51E-05
0.3889 0.0000 0.0000 1 3.47798E-04 kpt; spin; max resid(k); each band:
3.19E-07 3.99E-07 3.56E-07 5.60E-07 2.21E-07 3.14E-07 2.68E-07 5.00E-07
3.79E-07 4.22E-07 8.57E-07 8.36E-07 9.74E-07 1.82E-07 2.58E-07 9.41E-07
1.87E-07 7.99E-07 2.96E-07 7.93E-07 7.58E-07 9.84E-07 6.45E-07 7.22E-07
3.68E-07 2.56E-07 3.00E-07 2.07E-07 2.04E-07 3.61E-07 2.29E-07 1.56E-07
2.08E-07 2.37E-07 2.08E-07 2.58E-07 4.18E-07 2.95E-07 4.73E-07 2.63E-07
2.84E-07 3.12E-07 5.76E-07 8.38E-07 9.60E-07 3.81E-07 8.60E-07 6.81E-07
2.65E-05 3.48E-04
0.3333 0.0000 0.0000 1 3.48550E-04 kpt; spin; max resid(k); each band:
3.33E-07 4.12E-07 5.24E-07 2.15E-07 3.95E-07 4.68E-07 3.16E-07 5.91E-07
4.67E-07 3.15E-07 7.21E-07 9.98E-07 2.50E-07 5.81E-07 2.46E-07 9.45E-07
6.27E-07 8.54E-07 2.28E-07 2.28E-07 5.22E-07 7.42E-07 7.76E-07 9.26E-07
4.48E-07 6.25E-07 8.93E-07 2.96E-07 3.23E-07 1.72E-07 2.82E-07 2.40E-07
2.39E-07 4.37E-07 2.73E-07 4.34E-07 3.43E-07 2.43E-07 6.21E-07 3.17E-07
3.26E-07 4.11E-07 5.97E-07 9.77E-07 3.99E-07 9.11E-07 9.76E-07 4.62E-07
1.11E-04 3.49E-04
0.2778 0.0000 0.0000 1 3.33599E-05 kpt; spin; max resid(k); each band:
5.19E-07 3.51E-07 4.22E-07 6.66E-07 2.38E-07 6.38E-07 5.41E-07 7.52E-07
6.46E-07 8.31E-07 9.44E-07 3.17E-07 3.47E-07 2.14E-07 7.83E-07 7.54E-07
2.58E-07 4.90E-07 2.10E-07 3.43E-07 3.26E-07 5.70E-07 2.56E-07 3.77E-07
9.12E-07 7.92E-07 3.93E-07 9.65E-07 5.52E-07 3.17E-07 2.57E-07 2.41E-07
1.78E-07 2.17E-07 3.08E-07 2.26E-07 2.94E-07 2.98E-07 1.82E-07 6.90E-07
7.93E-07 2.99E-07 2.86E-07 6.19E-07 2.64E-07 2.11E-07 4.76E-07 6.33E-07
1.54E-05 3.34E-05
0.2222 0.0000 0.0000 1 1.20376E-04 kpt; spin; max resid(k); each band:
4.18E-07 4.77E-07 4.66E-07 3.69E-07 2.55E-07 7.03E-07 6.89E-07 4.76E-07
6.60E-07 6.93E-07 8.57E-07 2.91E-07 2.33E-07 3.89E-07 3.25E-07 4.04E-07
9.22E-07 2.10E-07 4.06E-07 9.96E-07 4.17E-07 8.34E-07 6.19E-07 5.38E-07
5.50E-07 2.52E-07 2.71E-07 2.60E-07 3.23E-07 2.67E-07 2.22E-07 7.60E-07
3.33E-07 2.87E-07 2.74E-07 2.64E-07 3.47E-07 2.84E-07 3.69E-07 2.90E-07
3.93E-07 6.95E-07 3.62E-07 7.07E-07 9.44E-07 5.52E-07 5.57E-07 5.03E-07
4.47E-05 1.20E-04
0.1667 0.0000 0.0000 1 1.36004E-04 kpt; spin; max resid(k); each band:
6.62E-07 4.78E-07 4.70E-07 8.18E-07 5.44E-07 9.21E-07 4.11E-07 2.22E-07
7.85E-07 4.59E-07 3.12E-07 7.93E-07 1.92E-07 2.86E-07 2.48E-07 3.64E-07
4.40E-07 2.60E-07 4.53E-07 3.57E-07 9.91E-07 3.36E-07 4.54E-07 9.57E-07
7.96E-07 7.72E-07 2.74E-07 3.93E-07 2.06E-07 3.68E-07 3.49E-07 3.21E-07
3.22E-07 4.04E-07 2.15E-07 3.48E-07 3.91E-07 4.47E-07 1.77E-07 4.01E-07
7.47E-07 5.70E-07 6.86E-07 3.67E-07 7.70E-07 4.34E-07 8.64E-07 8.71E-07
1.58E-05 1.36E-04
0.1111 0.0000 0.0000 1 1.29973E-04 kpt; spin; max resid(k); each band:
4.12E-07 4.99E-07 6.85E-07 5.11E-07 5.01E-07 4.95E-07 6.07E-07 4.46E-07
5.71E-07 5.99E-07 7.86E-07 5.46E-07 3.61E-07 3.06E-07 3.19E-07 3.76E-07
3.04E-07 3.29E-07 2.46E-07 4.81E-07 4.19E-07 5.05E-07 3.00E-07 9.22E-07
2.85E-07 2.98E-07 3.43E-07 8.57E-07 3.31E-07 4.18E-07 3.73E-07 2.02E-07
5.02E-07 8.97E-07 3.04E-07 4.23E-07 4.29E-07 3.47E-07 1.29E-07 5.41E-07
4.42E-07 5.62E-07 6.99E-07 7.22E-07 6.25E-07 9.86E-07 9.41E-07 4.27E-07
4.99E-05 1.30E-04
0.0556 0.0000 0.0000 1 3.24431E-06 kpt; spin; max resid(k); each band:
5.78E-07 4.32E-07 5.11E-07 8.68E-07 4.58E-07 5.82E-07 3.84E-07 8.77E-07
5.08E-07 4.30E-07 3.07E-07 2.58E-07 2.43E-07 3.96E-07 2.73E-07 2.61E-07
2.19E-07 3.29E-07 2.42E-07 2.93E-07 4.78E-07 5.09E-07 4.85E-07 7.87E-07
5.18E-07 6.38E-07 4.01E-07 9.81E-07 4.14E-07 3.19E-07 1.67E-07 2.78E-07
5.57E-07 1.27E-07 8.95E-07 2.15E-07 1.73E-07 2.63E-07 4.43E-07 4.71E-07
8.40E-07 5.90E-07 4.42E-07 6.78E-07 7.70E-07 4.29E-07 9.09E-07 9.96E-07
8.52E-07 3.24E-06
0.0000 0.0000 0.0000 1 1.20964E-04 kpt; spin; max resid(k); each band:
2.10E-07 4.86E-07 2.73E-07 6.37E-07 2.00E-07 8.63E-07 4.54E-07 7.47E-07
2.76E-07 9.53E-07 4.04E-07 9.10E-07 1.92E-07 3.13E-07 2.19E-07 5.50E-07
3.61E-07 9.46E-07 5.00E-07 8.96E-07 2.22E-07 5.61E-07 4.19E-07 6.10E-07
2.63E-07 5.76E-07 2.06E-07 5.63E-07 2.90E-07 9.46E-07 1.83E-07 2.76E-07
2.13E-07 6.89E-07 1.89E-07 2.35E-07 1.76E-07 6.16E-07 5.86E-07 6.59E-07
2.80E-07 9.83E-07 6.86E-07 6.54E-07 6.60E-07 9.81E-07 7.12E-07 7.97E-07
1.85E-05 1.21E-04
0.0333 0.0333 0.0000 1 9.97152E-07 kpt; spin; max resid(k); each band:
5.84E-07 4.61E-07 3.26E-07 8.60E-07 6.16E-07 3.61E-07 4.02E-07 3.61E-07
5.43E-07 6.92E-07 8.22E-07 2.52E-07 9.70E-07 7.95E-07 1.90E-07 3.25E-07
3.60E-07 3.43E-07 5.20E-07 3.62E-07 7.04E-07 5.31E-07 8.24E-07 2.35E-07
3.45E-07 5.18E-07 2.72E-07 5.90E-07 3.77E-07 3.78E-07 3.47E-07 2.68E-07
2.78E-07 1.83E-07 2.37E-07 2.98E-07 2.11E-07 3.74E-07 3.79E-07 3.22E-07
5.26E-07 2.86E-07 9.15E-07 9.45E-07 7.11E-07 3.20E-07 7.83E-07 9.97E-07
7.98E-07 7.59E-07
0.0667 0.0667 0.0000 1 1.27852E-04 kpt; spin; max resid(k); each band:
8.41E-07 6.65E-07 5.48E-07 3.75E-07 2.01E-07 4.83E-07 4.90E-07 4.60E-07
5.12E-07 2.01E-07 3.64E-07 7.94E-07 1.56E-07 2.72E-07 2.28E-07 2.67E-07
2.63E-07 2.97E-07 3.53E-07 3.43E-07 8.41E-07 4.66E-07 6.73E-07 5.22E-07
5.23E-07 4.50E-07 3.20E-07 2.09E-07 3.41E-07 2.07E-07 2.28E-07 6.16E-07
4.49E-07 2.14E-07 6.96E-07 2.51E-07 1.62E-07 1.59E-07 2.86E-07 3.21E-07
4.09E-07 4.87E-07 7.12E-07 2.75E-07 8.37E-07 5.35E-07 9.07E-07 6.88E-07
2.99E-05 1.28E-04
0.1000 0.1000 0.0000 1 8.14746E-05 kpt; spin; max resid(k); each band:
5.98E-07 6.67E-07 3.34E-07 8.18E-07 4.78E-07 7.46E-07 6.91E-07 9.24E-07
8.55E-07 2.34E-07 7.40E-07 6.67E-07 2.54E-07 1.86E-07 3.32E-07 3.25E-07
4.43E-07 3.76E-07 4.11E-07 3.01E-07 7.14E-07 5.13E-07 6.55E-07 6.70E-07
7.68E-07 8.81E-07 2.30E-07 5.96E-07 2.56E-07 4.45E-07 2.13E-07 2.86E-07
4.47E-07 4.21E-07 3.77E-07 2.69E-07 3.28E-07 3.92E-07 6.30E-07 3.22E-07
3.21E-07 7.93E-07 7.58E-07 4.35E-07 4.74E-07 7.77E-07 7.07E-07 4.98E-07
7.86E-05 8.15E-05
0.1333 0.1333 0.0000 1 1.14437E-03 kpt; spin; max resid(k); each band:
5.08E-07 4.46E-07 6.74E-07 5.22E-07 4.92E-07 7.21E-07 4.71E-07 5.34E-07
6.37E-07 4.84E-07 7.30E-07 3.38E-07 3.16E-07 3.28E-07 3.11E-07 6.21E-07
4.86E-07 2.32E-07 3.49E-07 3.26E-07 8.73E-07 5.07E-07 7.63E-07 7.83E-07
5.38E-07 9.25E-07 4.49E-07 3.02E-07 2.12E-07 3.46E-07 2.37E-07 4.23E-07
7.70E-07 2.23E-07 3.85E-07 2.51E-07 4.50E-07 7.99E-07 4.70E-07 4.48E-07
4.20E-07 5.94E-07 8.51E-07 5.11E-07 5.54E-07 4.80E-07 7.06E-07 8.14E-07
2.16E-04 1.14E-03
0.1667 0.1667 0.0000 1 9.55378E-04 kpt; spin; max resid(k); each band:
2.36E-07 2.42E-07 3.50E-07 3.88E-07 2.75E-07 4.41E-07 4.22E-07 4.18E-07
4.59E-07 3.70E-07 4.80E-07 2.84E-07 7.42E-07 7.35E-07 6.96E-07 9.34E-07
6.96E-07 2.94E-07 2.95E-07 7.75E-07 3.95E-07 4.34E-07 5.50E-07 8.19E-07
3.68E-07 9.02E-07 3.75E-07 2.34E-07 3.89E-07 9.46E-07 3.05E-07 9.04E-07
3.08E-07 1.52E-07 2.70E-07 2.11E-07 3.76E-07 1.96E-07 3.75E-07 5.25E-07
4.50E-07 5.25E-07 7.93E-07 5.32E-07 6.14E-07 9.59E-07 4.12E-07 8.94E-07
3.91E-04 9.55E-04
0.2000 0.2000 0.0000 1 9.81115E-04 kpt; spin; max resid(k); each band:
7.24E-07 5.38E-07 7.37E-07 6.28E-07 4.47E-07 6.52E-07 7.39E-07 3.92E-07
2.15E-07 4.30E-07 3.63E-07 9.91E-07 3.12E-07 5.84E-07 4.11E-07 3.51E-07
4.43E-07 2.54E-07 3.89E-07 3.70E-07 5.86E-07 2.07E-07 9.55E-07 4.84E-07
8.21E-07 3.23E-07 4.49E-07 9.54E-07 8.60E-07 7.28E-07 2.74E-07 2.36E-07
1.82E-07 3.64E-07 3.52E-07 9.79E-07 2.96E-07 2.17E-07 4.07E-07 3.12E-07
2.53E-07 6.35E-07 7.10E-07 8.81E-07 3.33E-07 8.00E-07 8.30E-07 9.27E-07
1.03E-04 9.81E-04
0.2333 0.2333 0.0000 1 2.45594E-03 kpt; spin; max resid(k); each band:
3.48E-07 2.87E-07 3.27E-07 5.03E-07 9.27E-07 1.53E-07 2.38E-07 3.35E-07
4.40E-07 4.93E-07 9.22E-07 3.40E-07 8.28E-07 9.05E-07 1.87E-07 7.80E-07
2.10E-07 9.88E-07 2.49E-07 1.95E-07 2.32E-07 4.57E-07 9.59E-07 2.28E-07
4.82E-07 8.00E-07 8.68E-07 3.17E-07 7.24E-07 7.61E-07 1.87E-07 1.93E-07
1.95E-07 2.33E-07 2.91E-07 9.22E-07 1.98E-07 1.71E-07 2.44E-07 3.05E-07
4.40E-07 3.89E-07 4.31E-07 7.11E-07 4.53E-07 5.69E-07 9.84E-07 9.91E-07
6.93E-04 2.46E-03
0.2667 0.2667 0.0000 1 2.61784E-04 kpt; spin; max resid(k); each band:
5.64E-07 3.47E-07 4.44E-07 4.48E-07 7.97E-07 4.74E-07 5.80E-07 4.07E-07
6.11E-07 3.47E-07 2.85E-07 6.53E-07 2.26E-07 2.30E-07 3.86E-07 2.96E-07
3.22E-07 8.79E-07 1.99E-07 9.18E-07 8.18E-07 3.27E-07 2.27E-07 8.11E-07
4.83E-07 6.78E-07 2.32E-07 2.84E-07 8.88E-07 9.12E-07 2.88E-07 8.03E-07
2.35E-07 1.97E-07 3.50E-07 8.66E-07 3.45E-07 2.94E-07 3.48E-07 5.27E-07
9.09E-07 8.30E-07 5.06E-07 6.58E-07 5.55E-07 3.31E-07 9.69E-07 6.71E-07
1.58E-04 2.62E-04
0.3000 0.3000 0.0000 1 1.27314E-04 kpt; spin; max resid(k); each band:
3.57E-07 3.00E-07 5.33E-07 3.76E-07 4.60E-07 3.96E-07 3.27E-07 5.46E-07
5.18E-07 3.03E-07 5.05E-07 2.66E-07 6.71E-07 7.97E-07 3.94E-07 3.65E-07
9.02E-07 7.66E-07 1.51E-07 1.89E-07 2.76E-07 3.85E-07 9.73E-07 7.66E-07
4.40E-07 3.79E-07 2.51E-07 2.88E-07 5.73E-07 4.59E-07 9.86E-07 1.75E-07
2.86E-07 7.47E-07 9.62E-07 3.68E-07 2.24E-07 2.69E-07 3.89E-07 5.26E-07
2.79E-07 6.69E-07 3.59E-07 5.55E-07 6.17E-07 8.74E-07 9.97E-07 5.31E-07
5.26E-05 1.27E-04
0.3333 0.3333 0.0000 1 9.99138E-07 kpt; spin; max resid(k); each band:
3.46E-07 4.84E-07 5.30E-07 3.59E-07 6.56E-07 5.63E-07 6.66E-07 6.85E-07
6.75E-07 9.99E-07 8.94E-07 2.98E-07 2.85E-07 7.52E-07 4.98E-07 1.91E-07
4.17E-07 3.67E-07 2.21E-07 3.14E-07 6.00E-07 3.47E-07 2.98E-07 3.22E-07
5.66E-07 5.56E-07 7.48E-07 2.61E-07 3.29E-07 2.05E-07 2.14E-07 4.18E-07
2.45E-07 3.84E-07 4.39E-07 8.76E-07 4.53E-07 2.51E-07 8.04E-07 2.78E-07
3.48E-07 6.51E-07 5.82E-07 3.75E-07 7.30E-07 8.94E-07 8.62E-07 6.54E-07
8.85E-07 5.73E-07
0.3333 0.3333 0.1000 1 9.91470E-07 kpt; spin; max resid(k); each band:
3.31E-07 8.68E-07 2.46E-07 5.98E-07 5.70E-07 7.56E-07 9.91E-07 6.72E-07
5.30E-07 3.71E-07 2.69E-07 9.21E-07 8.91E-07 2.02E-07 4.89E-07 4.52E-07
2.81E-07 3.13E-07 6.11E-07 4.91E-07 3.69E-07 5.56E-07 2.85E-07 2.61E-07
2.79E-07 3.76E-07 2.10E-07 1.70E-07 2.58E-07 8.24E-07 6.62E-07 2.94E-07
9.30E-07 1.97E-07 2.86E-07 3.25E-07 1.70E-07 4.00E-07 3.43E-07 8.68E-07
5.89E-07 8.75E-07 7.41E-07 5.09E-07 7.33E-07 5.63E-07 4.27E-07 8.08E-07
2.81E-07 8.01E-07
0.3333 0.3333 0.2000 1 9.88611E-07 kpt; spin; max resid(k); each band:
4.90E-07 2.42E-07 5.82E-07 3.94E-07 3.07E-07 5.40E-07 3.70E-07 2.79E-07
3.24E-07 3.23E-07 3.83E-07 2.87E-07 7.61E-07 8.27E-07 1.94E-07 2.56E-07
6.12E-07 2.61E-07 3.48E-07 1.82E-07 4.34E-07 5.47E-07 9.59E-07 2.64E-07
4.15E-07 3.03E-07 2.08E-07 1.89E-07 3.91E-07 3.10E-07 1.80E-07 9.89E-07
1.44E-07 6.26E-07 3.63E-07 3.06E-07 1.79E-07 4.81E-07 3.86E-07 3.12E-07
4.75E-07 6.28E-07 3.53E-07 4.37E-07 5.67E-07 3.79E-07 6.54E-07 8.81E-07
8.20E-07 6.61E-07
0.3333 0.3333 0.3000 1 8.86529E-06 kpt; spin; max resid(k); each band:
3.61E-07 4.24E-07 6.36E-07 5.05E-07 6.51E-07 9.67E-07 3.65E-07 5.01E-07
5.98E-07 9.19E-07 4.36E-07 5.40E-07 3.21E-07 2.57E-07 2.59E-07 3.33E-07
3.80E-07 4.65E-07 8.02E-07 4.41E-07 4.46E-07 3.15E-07 9.42E-07 6.93E-07
4.17E-07 2.78E-07 2.34E-07 2.57E-07 2.89E-07 2.29E-07 1.90E-07 9.05E-07
1.82E-07 2.40E-07 2.57E-07 3.05E-07 9.64E-07 2.41E-07 1.97E-07 2.82E-07
3.39E-07 3.61E-07 6.91E-07 4.46E-07 7.19E-07 4.70E-07 9.62E-07 9.12E-07
2.78E-06 8.87E-06
0.3333 0.3333 0.4000 1 9.29389E-06 kpt; spin; max resid(k); each band:
7.35E-07 3.90E-07 8.61E-07 7.61E-07 3.81E-07 6.55E-07 6.81E-07 6.31E-07
8.53E-07 4.55E-07 6.32E-07 2.34E-07 9.85E-07 2.73E-07 2.63E-07 8.79E-07
4.53E-07 3.15E-07 7.37E-07 2.60E-07 4.16E-07 2.27E-07 7.90E-07 8.19E-07
4.94E-07 2.92E-07 7.76E-07 2.86E-07 3.19E-07 2.90E-07 4.42E-07 6.70E-07
2.88E-07 3.03E-07 3.68E-07 2.80E-07 2.81E-07 2.12E-07 2.29E-07 7.99E-07
2.35E-07 3.44E-07 6.40E-07 7.19E-07 6.28E-07 4.32E-07 6.37E-07 7.83E-07
9.58E-07 9.29E-06
0.3333 0.3333 0.5000 1 1.69220E-06 kpt; spin; max resid(k); each band:
7.16E-07 4.74E-07 4.15E-07 4.35E-07 4.21E-07 5.15E-07 2.54E-07 2.92E-07
5.35E-07 7.71E-07 5.12E-07 1.87E-07 3.32E-07 2.88E-07 3.77E-07 2.61E-07
9.46E-07 2.54E-07 8.78E-07 3.16E-07 3.46E-07 2.76E-07 9.31E-07 3.11E-07
3.23E-07 3.01E-07 2.05E-07 9.18E-07 2.14E-07 2.77E-07 7.73E-07 9.72E-07
2.67E-07 2.92E-07 1.69E-07 3.24E-07 2.68E-07 9.31E-07 1.55E-07 3.53E-07
3.05E-07 5.68E-07 4.32E-07 4.38E-07 7.14E-07 5.06E-07 8.55E-07 6.39E-07
8.48E-07 1.69E-06
0.3000 0.3000 0.5000 1 1.03513E-05 kpt; spin; max resid(k); each band:
4.08E-07 5.97E-07 4.10E-07 5.78E-07 6.62E-07 6.54E-07 2.34E-07 3.64E-07
3.12E-07 5.66E-07 4.84E-07 4.24E-07 8.07E-07 9.05E-07 6.83E-07 3.37E-07
8.49E-07 3.61E-07 8.03E-07 8.79E-07 9.74E-07 4.33E-07 2.60E-07 2.54E-07
7.95E-07 3.15E-07 2.03E-07 2.79E-07 7.51E-07 4.52E-07 4.74E-07 1.86E-07
8.94E-07 1.57E-07 2.14E-07 4.48E-07 3.63E-07 1.94E-07 1.87E-07 2.48E-07
3.40E-07 3.70E-07 4.14E-07 5.66E-07 6.97E-07 7.31E-07 8.70E-07 8.51E-07
3.69E-06 1.04E-05
0.2667 0.2667 0.5000 1 2.59670E-06 kpt; spin; max resid(k); each band:
2.92E-07 2.60E-07 3.47E-07 3.42E-07 3.44E-07 4.89E-07 2.92E-07 4.20E-07
6.33E-07 4.68E-07 8.92E-07 8.84E-07 2.65E-07 5.33E-07 4.39E-07 8.25E-07
9.31E-07 2.17E-07 1.40E-07 2.62E-07 4.20E-07 3.80E-07 7.63E-07 8.73E-07
7.03E-07 6.18E-07 2.36E-07 2.09E-07 2.76E-07 2.38E-07 3.04E-07 4.66E-07
2.20E-07 2.14E-07 2.19E-07 1.98E-07 2.34E-07 3.54E-07 2.71E-07 2.06E-07
2.64E-07 3.75E-07 3.69E-07 4.04E-07 6.00E-07 6.90E-07 8.91E-07 6.99E-07
1.43E-06 2.60E-06
0.2333 0.2333 0.5000 1 2.39775E-06 kpt; spin; max resid(k); each band:
4.19E-07 4.90E-07 5.39E-07 4.21E-07 3.94E-07 3.77E-07 5.05E-07 3.16E-07
6.39E-07 3.35E-07 7.45E-07 2.63E-07 2.45E-07 9.82E-07 3.42E-07 8.82E-07
2.60E-07 2.10E-07 2.22E-07 2.47E-07 3.52E-07 6.63E-07 2.71E-07 2.29E-07
8.95E-07 5.23E-07 1.89E-07 2.45E-07 2.07E-07 4.55E-07 2.36E-07 2.84E-07
3.30E-07 1.68E-07 4.14E-07 2.17E-07 3.06E-07 2.33E-07 4.05E-07 3.49E-07
9.19E-07 9.79E-07 9.18E-07 4.70E-07 8.48E-07 9.89E-07 8.49E-07 8.17E-07
2.40E-06 1.77E-06
0.2000 0.2000 0.5000 1 1.89720E-04 kpt; spin; max resid(k); each band:
3.85E-07 5.90E-07 4.84E-07 5.92E-07 3.66E-07 3.70E-07 8.58E-07 5.20E-07
7.71E-07 4.65E-07 1.95E-07 2.62E-07 1.88E-07 3.51E-07 7.66E-07 3.01E-07
6.38E-07 3.39E-07 2.18E-07 3.48E-07 5.03E-07 4.82E-07 6.77E-07 2.69E-07
4.44E-07 4.53E-07 8.77E-07 8.28E-07 4.03E-07 2.72E-07 8.99E-07 2.14E-07
1.61E-07 2.82E-07 5.23E-07 2.76E-07 5.00E-07 3.56E-07 5.46E-07 6.46E-07
3.92E-07 6.08E-07 4.94E-07 2.87E-07 7.37E-07 9.06E-07 5.86E-07 6.97E-07
5.26E-05 1.90E-04
0.1667 0.1667 0.5000 1 9.34975E-05 kpt; spin; max resid(k); each band:
3.68E-07 7.47E-07 6.98E-07 8.68E-07 6.86E-07 8.96E-07 5.13E-07 7.95E-07
5.90E-07 6.60E-07 4.09E-07 2.43E-07 9.83E-07 2.27E-07 2.17E-07 4.61E-07
3.83E-07 4.51E-07 2.50E-07 5.51E-07 3.33E-07 2.75E-07 7.29E-07 8.93E-07
6.09E-07 8.35E-07 9.56E-07 3.94E-07 1.95E-07 2.83E-07 2.89E-07 4.16E-07
3.06E-07 4.19E-07 3.95E-07 2.94E-07 5.80E-07 4.04E-07 6.71E-07 6.77E-07
4.12E-07 5.89E-07 8.12E-07 4.23E-07 9.50E-07 9.58E-07 5.36E-07 7.69E-07
3.90E-05 9.35E-05
0.1333 0.1333 0.5000 1 2.92892E-04 kpt; spin; max resid(k); each band:
3.50E-07 4.63E-07 6.27E-07 3.75E-07 2.90E-07 4.87E-07 4.85E-07 3.69E-07
4.78E-07 5.50E-07 8.99E-07 7.99E-07 6.29E-07 8.86E-07 2.24E-07 2.08E-07
4.04E-07 2.20E-07 2.39E-07 3.57E-07 4.20E-07 4.05E-07 5.97E-07 3.80E-07
5.51E-07 2.88E-07 2.16E-07 3.55E-07 2.59E-07 7.93E-07 2.11E-07 2.00E-07
1.76E-07 2.52E-07 1.99E-07 2.17E-07 1.74E-07 1.57E-07 2.09E-07 3.72E-07
8.11E-07 4.81E-07 4.62E-07 9.23E-07 6.23E-07 8.94E-07 8.10E-07 5.11E-07
1.31E-04 2.93E-04
0.1000 0.1000 0.5000 1 6.51410E-04 kpt; spin; max resid(k); each band:
4.68E-07 5.34E-07 3.27E-07 3.65E-07 3.61E-07 6.50E-07 4.27E-07 4.48E-07
5.91E-07 4.85E-07 2.46E-07 8.28E-07 9.58E-07 2.35E-07 2.82E-07 3.32E-07
3.26E-07 3.33E-07 2.62E-07 2.45E-07 4.25E-07 2.35E-07 7.04E-07 8.14E-07
8.37E-07 2.59E-07 2.29E-07 3.17E-07 3.75E-07 3.68E-07 3.29E-07 3.90E-07
2.43E-07 2.37E-07 4.40E-07 2.74E-07 4.29E-07 2.57E-07 4.17E-07 4.72E-07
5.51E-07 9.00E-07 2.07E-07 5.11E-07 6.03E-07 6.78E-07 5.29E-07 7.80E-07
4.33E-05 6.51E-04
0.0667 0.0667 0.5000 1 2.83577E-04 kpt; spin; max resid(k); each band:
4.78E-07 7.33E-07 5.35E-07 9.61E-07 2.50E-07 7.75E-07 5.94E-07 7.16E-07
3.86E-07 2.46E-07 2.41E-07 9.98E-07 5.29E-07 4.31E-07 2.59E-07 4.70E-07
5.95E-07 1.99E-07 5.14E-07 3.10E-07 4.87E-07 8.39E-07 2.05E-07 3.93E-07
4.18E-07 7.12E-07 2.48E-07 2.64E-07 2.75E-07 3.59E-07 2.13E-07 2.06E-07
2.82E-07 5.23E-07 5.65E-07 3.32E-07 5.35E-07 3.81E-07 3.89E-07 5.45E-07
4.62E-07 3.51E-07 5.24E-07 5.93E-07 3.87E-07 8.50E-07 8.02E-07 5.58E-07
4.93E-05 2.84E-04
0.0333 0.0333 0.5000 1 3.04071E-06 kpt; spin; max resid(k); each band:
2.72E-07 3.13E-07 6.64E-07 3.83E-07 7.85E-07 5.15E-07 6.13E-07 6.07E-07
1.76E-07 6.53E-07 8.60E-07 3.52E-07 9.56E-07 7.37E-07 1.74E-07 7.80E-07
2.37E-07 2.57E-07 2.56E-07 2.76E-07 3.82E-07 9.46E-07 8.73E-07 5.13E-07
5.12E-07 2.56E-07 3.69E-07 1.88E-07 1.94E-07 2.48E-07 4.84E-07 2.54E-07
3.10E-07 1.71E-07 8.94E-07 3.70E-07 3.22E-07 2.60E-07 1.72E-07 3.58E-07
4.97E-07 6.49E-07 4.90E-07 5.01E-07 6.79E-07 2.66E-07 4.65E-07 9.61E-07
2.84E-06 3.04E-06
0.0000 0.0000 0.5000 1 1.35632E-05 kpt; spin; max resid(k); each band:
3.91E-07 6.60E-07 3.84E-07 6.32E-07 2.58E-07 4.21E-07 2.91E-07 5.08E-07
4.35E-07 5.80E-07 2.37E-07 7.71E-07 5.93E-07 7.94E-07 3.94E-07 8.36E-07
5.09E-07 9.54E-07 1.58E-07 7.92E-07 5.68E-07 8.54E-07 2.97E-07 6.08E-07
2.86E-07 9.53E-07 1.93E-07 4.55E-07 1.61E-07 5.92E-07 1.98E-07 5.27E-07
1.27E-07 2.15E-07 1.64E-07 4.59E-07 2.31E-07 4.82E-07 3.87E-07 7.02E-07
4.01E-07 9.20E-07 4.13E-07 6.10E-07 2.39E-07 8.19E-07 9.76E-07 6.25E-07
6.81E-07 1.36E-05
0.0556 0.0000 0.5000 1 1.29972E-05 kpt; spin; max resid(k); each band:
4.88E-07 6.36E-07 4.00E-07 4.94E-07 4.30E-07 7.73E-07 7.88E-07 6.00E-07
4.37E-07 8.93E-07 3.26E-07 2.10E-07 2.32E-07 2.43E-07 2.23E-07 3.26E-07
3.28E-07 3.23E-07 2.44E-07 4.76E-07 6.32E-07 8.29E-07 2.53E-07 6.75E-07
7.46E-07 3.05E-07 4.25E-07 2.92E-07 1.84E-07 1.73E-07 3.42E-07 1.75E-07
1.80E-07 5.18E-07 2.58E-07 2.38E-07 2.39E-07 2.75E-07 3.43E-07 3.54E-07
9.06E-07 3.34E-07 8.84E-07 6.07E-07 5.44E-07 4.78E-07 6.08E-07 4.46E-07
3.83E-06 1.30E-05
0.1111 0.0000 0.5000 1 2.41027E-04 kpt; spin; max resid(k); each band:
2.77E-07 5.57E-07 5.81E-07 6.98E-07 6.50E-07 7.05E-07 9.88E-07 7.51E-07
3.82E-07 3.51E-07 2.68E-07 2.77E-07 3.83E-07 4.83E-07 2.77E-07 3.94E-07
2.54E-07 3.77E-07 5.68E-07 8.85E-07 5.43E-07 4.39E-07 5.97E-07 9.00E-07
6.66E-07 2.24E-07 3.42E-07 3.70E-07 2.79E-07 4.69E-07 3.17E-07 3.51E-07
2.99E-07 3.65E-07 3.26E-07 4.64E-07 3.17E-07 2.20E-07 3.06E-07 5.45E-07
7.22E-07 3.45E-07 3.80E-07 6.84E-07 5.72E-07 3.46E-07 5.21E-07 7.02E-07
4.81E-05 2.41E-04
0.1667 0.0000 0.5000 1 3.88673E-04 kpt; spin; max resid(k); each band:
7.17E-07 3.55E-07 3.73E-07 6.35E-07 6.32E-07 8.43E-07 8.67E-07 7.56E-07
4.07E-07 7.20E-07 3.37E-07 9.90E-07 5.84E-07 8.19E-07 3.49E-07 7.60E-07
3.52E-07 2.96E-07 2.72E-07 3.69E-07 5.31E-07 2.92E-07 2.00E-07 8.18E-07
3.06E-07 9.52E-07 4.97E-07 3.73E-07 4.65E-07 3.09E-07 2.12E-07 3.28E-07
1.73E-07 3.03E-07 2.42E-07 3.37E-07 7.16E-07 4.26E-07 5.02E-07 6.75E-07
7.65E-07 9.77E-07 7.47E-07 8.16E-07 5.55E-07 9.65E-07 5.92E-07 7.27E-07
1.68E-04 3.89E-04
0.2222 0.0000 0.5000 1 2.61074E-04 kpt; spin; max resid(k); each band:
5.61E-07 5.20E-07 6.55E-07 4.04E-07 2.82E-07 5.13E-07 9.68E-07 2.38E-07
5.39E-07 9.55E-07 8.29E-07 7.36E-07 3.01E-07 4.45E-07 4.09E-07 2.76E-07
2.52E-07 4.10E-07 3.98E-07 4.04E-07 6.33E-07 5.58E-07 7.80E-07 7.42E-07
6.11E-07 8.21E-07 1.56E-07 7.13E-07 2.07E-07 2.02E-07 4.02E-07 2.21E-07
3.70E-07 1.82E-07 3.30E-07 2.11E-07 3.66E-07 3.05E-07 5.11E-07 2.50E-07
3.40E-07 4.37E-07 3.40E-07 7.57E-07 2.45E-07 3.45E-07 7.28E-07 4.63E-07
7.55E-05 2.61E-04
0.2778 0.0000 0.5000 1 1.73503E-06 kpt; spin; max resid(k); each band:
6.38E-07 4.12E-07 5.42E-07 2.95E-07 7.45E-07 3.23E-07 6.29E-07 4.13E-07
6.75E-07 5.99E-07 3.23E-07 8.76E-07 8.61E-07 3.05E-07 5.83E-07 2.75E-07
2.37E-07 9.51E-07 2.45E-07 2.28E-07 3.79E-07 3.28E-07 9.34E-07 5.80E-07
9.25E-07 6.90E-07 7.55E-07 3.28E-07 5.80E-07 6.79E-07 2.57E-07 9.83E-07
3.30E-07 2.26E-07 2.11E-07 9.21E-07 1.99E-07 2.94E-07 7.46E-07 3.23E-07
3.13E-07 8.07E-07 4.28E-07 2.18E-07 7.28E-07 8.43E-07 9.59E-07 5.05E-07
1.74E-06 1.27E-06
0.3333 0.0000 0.5000 1 2.04229E-04 kpt; spin; max resid(k); each band:
6.15E-07 3.13E-07 2.85E-07 2.55E-07 2.68E-07 5.80E-07 7.46E-07 2.38E-07
4.21E-07 5.04E-07 9.33E-07 2.10E-07 7.91E-07 6.37E-07 3.56E-07 2.65E-07
5.66E-07 6.62E-07 4.44E-07 6.87E-07 5.16E-07 1.98E-07 5.52E-07 5.91E-07
7.17E-07 2.66E-07 3.16E-07 7.89E-07 2.89E-07 2.69E-07 1.93E-07 2.06E-07
2.25E-07 5.18E-07 3.06E-07 8.54E-07 3.37E-07 3.45E-07 4.48E-07 5.00E-07
3.57E-07 9.17E-07 7.58E-07 7.80E-07 5.51E-07 8.15E-07 6.60E-07 7.78E-07
3.05E-05 2.04E-04
0.3889 0.0000 0.5000 1 9.17267E-04 kpt; spin; max resid(k); each band:
3.76E-07 5.35E-07 3.95E-07 3.69E-07 3.66E-07 6.34E-07 3.77E-07 2.98E-07
8.16E-07 6.37E-07 6.29E-07 8.82E-07 8.82E-07 2.93E-07 8.39E-07 2.84E-07
9.86E-07 2.61E-07 4.11E-07 3.25E-07 6.30E-07 4.47E-07 2.43E-07 2.63E-07
6.37E-07 5.19E-07 1.99E-07 2.66E-07 2.06E-07 1.51E-07 1.92E-07 3.23E-07
1.50E-07 2.55E-07 3.36E-07 8.75E-07 8.28E-07 1.79E-07 4.38E-07 3.90E-07
2.25E-07 7.34E-07 5.15E-07 7.45E-07 4.07E-07 6.16E-07 7.32E-07 9.58E-07
2.97E-04 9.17E-04
0.4444 0.0000 0.5000 1 6.75025E-04 kpt; spin; max resid(k); each band:
5.59E-07 2.01E-07 8.13E-07 4.58E-07 3.97E-07 5.30E-07 3.48E-07 8.16E-07
5.04E-07 8.31E-07 2.88E-07 4.48E-07 2.13E-07 3.48E-07 2.14E-07 2.56E-07
3.16E-07 2.32E-07 3.10E-07 3.27E-07 6.28E-07 2.73E-07 6.57E-07 8.97E-07
9.32E-07 8.04E-07 3.51E-07 6.26E-07 3.16E-07 4.69E-07 2.09E-07 2.03E-07
5.19E-07 9.53E-07 7.00E-07 1.97E-07 2.77E-07 4.69E-07 5.23E-07 3.90E-07
2.73E-07 5.38E-07 5.91E-07 3.04E-07 3.52E-07 4.58E-07 7.66E-07 6.67E-07
2.08E-04 6.75E-04
0.5000 0.0000 0.5000 1 4.20925E-04 kpt; spin; max resid(k); each band:
2.92E-07 5.29E-07 2.69E-07 4.18E-07 2.34E-07 4.57E-07 2.91E-07 5.01E-07
1.97E-07 2.48E-07 5.15E-07 6.66E-07 5.47E-07 8.07E-07 3.31E-07 9.76E-07
4.23E-07 6.09E-07 2.01E-07 3.30E-07 2.42E-07 7.31E-07 7.03E-07 9.59E-07
2.37E-07 9.90E-07 2.06E-07 6.97E-07 3.82E-07 9.92E-07 2.61E-07 9.47E-07
1.28E-07 3.08E-07 1.69E-07 7.67E-07 2.11E-07 3.42E-07 1.75E-07 3.48E-07
2.79E-07 5.36E-07 2.86E-07 9.85E-07 4.05E-07 6.37E-07 8.03E-07 3.14E-07
4.14E-05 4.21E-04
0.5500 0.0000 0.4500 1 6.23804E-04 kpt; spin; max resid(k); each band:
6.09E-07 5.41E-07 3.34E-07 7.24E-07 4.72E-07 3.90E-07 5.87E-07 4.96E-07
9.30E-07 2.08E-07 3.28E-07 7.65E-07 3.22E-07 5.92E-07 3.97E-07 8.50E-07
2.48E-07 2.69E-07 7.14E-07 7.70E-07 3.19E-07 3.49E-07 6.15E-07 2.31E-07
8.85E-07 7.60E-07 9.86E-07 3.43E-07 2.65E-07 2.35E-07 2.90E-07 2.07E-07
2.53E-07 4.32E-07 2.64E-07 8.98E-07 2.50E-07 8.65E-07 4.66E-07 2.31E-07
2.61E-07 3.90E-07 5.84E-07 7.11E-07 4.70E-07 4.80E-07 3.15E-07 6.61E-07
8.50E-05 6.24E-04
0.6000 0.0000 0.4000 1 5.76854E-04 kpt; spin; max resid(k); each band:
2.52E-07 3.64E-07 3.93E-07 3.99E-07 2.13E-07 2.40E-07 6.69E-07 3.75E-07
5.39E-07 2.54E-07 3.48E-07 2.02E-07 2.14E-07 9.77E-07 9.56E-07 2.25E-07
4.33E-07 2.46E-07 5.69E-07 3.92E-07 2.56E-07 4.99E-07 4.60E-07 7.20E-07
6.03E-07 4.10E-07 6.95E-07 2.79E-07 4.02E-07 2.96E-07 2.71E-07 3.18E-07
2.23E-07 4.40E-07 2.77E-07 3.70E-07 3.34E-07 3.06E-07 3.12E-07 2.45E-07
4.77E-07 3.18E-07 3.78E-07 9.03E-07 7.39E-07 4.93E-07 3.75E-07 8.84E-07
1.03E-04 5.77E-04
0.6500 0.0000 0.3500 1 9.11869E-04 kpt; spin; max resid(k); each band:
2.72E-07 2.95E-07 3.34E-07 7.13E-07 2.84E-07 4.28E-07 4.27E-07 3.08E-07
4.77E-07 6.66E-07 5.34E-07 4.72E-07 9.24E-07 8.53E-07 2.58E-07 9.83E-07
9.38E-07 9.93E-07 2.92E-07 2.24E-07 5.14E-07 6.20E-07 7.81E-07 6.55E-07
5.54E-07 7.41E-07 5.76E-07 9.18E-07 2.00E-07 2.44E-07 2.23E-07 9.74E-07
2.59E-07 1.92E-07 3.22E-07 2.78E-07 2.18E-07 3.37E-07 3.22E-07 3.02E-07
1.94E-07 2.25E-07 3.84E-07 2.77E-07 4.84E-07 3.17E-07 5.56E-07 6.68E-07
3.46E-05 9.12E-04
0.7000 0.0000 0.3000 1 2.25041E-05 kpt; spin; max resid(k); each band:
3.71E-07 3.03E-07 6.14E-07 2.15E-07 2.97E-07 4.32E-07 2.58E-07 3.67E-07
5.65E-07 7.10E-07 2.94E-07 9.54E-07 8.67E-07 3.52E-07 7.69E-07 3.57E-07
8.28E-07 2.46E-07 2.76E-07 3.34E-07 4.98E-07 6.39E-07 8.66E-07 2.32E-07
2.71E-07 2.49E-07 8.70E-07 3.82E-07 9.51E-07 2.25E-07 2.61E-07 2.06E-07
2.43E-07 2.74E-07 2.91E-07 1.98E-07 8.81E-07 3.27E-07 3.82E-07 3.25E-07
2.87E-07 5.08E-07 4.56E-07 4.25E-07 2.54E-07 8.93E-07 7.03E-07 5.31E-07
2.25E-05 1.26E-05
0.7500 0.0000 0.2500 1 2.67667E-06 kpt; spin; max resid(k); each band:
2.96E-07 4.55E-07 2.96E-07 4.10E-07 4.63E-07 3.69E-07 3.73E-07 3.52E-07
3.77E-07 5.45E-07 1.90E-07 7.54E-07 6.99E-07 7.09E-07 3.47E-07 8.41E-07
2.65E-07 9.64E-07 1.88E-07 3.12E-07 5.00E-07 5.96E-07 9.10E-07 3.32E-07
7.66E-07 7.81E-07 2.91E-07 3.22E-07 7.42E-07 2.52E-07 2.77E-07 8.79E-07
3.87E-07 3.11E-07 7.56E-07 1.95E-07 2.53E-07 2.49E-07 3.96E-07 2.86E-07
4.01E-07 6.08E-07 4.18E-07 4.66E-07 4.66E-07 5.36E-07 5.97E-07 6.29E-07
2.68E-06 1.21E-06
0.8000 0.0000 0.2000 1 9.89835E-07 kpt; spin; max resid(k); each band:
2.70E-07 4.08E-07 1.74E-07 2.85E-07 3.56E-07 7.70E-07 4.39E-07 5.44E-07
4.16E-07 5.18E-07 5.16E-07 9.63E-07 1.46E-07 2.32E-07 9.64E-07 2.35E-07
8.76E-07 3.02E-07 3.04E-07 3.35E-07 5.02E-07 2.89E-07 6.00E-07 2.29E-07
9.90E-07 4.86E-07 3.23E-07 2.97E-07 3.04E-07 2.35E-07 2.33E-07 6.86E-07
2.95E-07 2.86E-07 2.36E-07 2.43E-07 4.23E-07 1.70E-07 3.41E-07 3.08E-07
5.64E-07 2.16E-07 3.34E-07 5.65E-07 5.25E-07 2.84E-07 7.39E-07 7.66E-07
9.74E-07 9.86E-07
outwf : prtvol=0 or 1, do not print more k-points.
prteigrs : about to open file tz2_2_MPI4o_DS22_EIG
Eigenvalues ( eV ) for nkpt= 59 k points:
kpt# 1, nband= 50, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-32.11065 -32.11065 -32.00849 -32.00849 -30.95751 -30.95751 -30.80127 -30.80126
-30.45482 -30.45482 -19.79483 -19.79483 -19.78230 -19.78229 -17.09856 -17.09855
-17.04429 -17.04428 -16.99648 -16.99648 -7.98165 -7.98165 -7.22515 -7.22515
-5.71871 -5.71871 0.01668 0.01668 0.21106 0.21107 1.00911 1.00911
1.39603 1.39604 3.30335 3.30335 4.12315 4.12316 5.33182 5.33182
6.66196 6.66197 8.09550 8.09551 8.35625 8.35625 13.02058 13.02058
13.48082 13.56396
kpt# 2, nband= 50, wtk= 1.00000, kpt= 0.4444 0.0000 0.0000 (reduced coord)
-32.23843 -32.23750 -32.07921 -32.07904 -31.03993 -31.03953 -30.95633 -30.95479
-30.57335 -30.57319 -19.84676 -19.84620 -19.79624 -19.79606 -17.12043 -17.12005
-17.08356 -17.08284 -17.01957 -17.01943 -8.05662 -8.05537 -7.22129 -7.21544
-5.66848 -5.66743 -0.05958 0.05274 0.17147 0.21851 1.13570 1.22629
1.42107 1.45101 3.30873 3.31226 4.12514 4.12594 5.33391 5.35943
6.67085 6.67737 8.13037 8.13355 8.27664 8.29588 12.80182 12.83933
13.41931 13.47477
kpt# 3, nband= 50, wtk= 1.00000, kpt= 0.3889 0.0000 0.0000 (reduced coord)
-32.10991 -32.10834 -31.91552 -31.91518 -30.90712 -30.90701 -30.84217 -30.83971
-30.43610 -30.43605 -19.81416 -19.81265 -19.74693 -19.74684 -17.08375 -17.08332
-17.05871 -17.05667 -16.98080 -16.98078 -8.23761 -8.23672 -7.22354 -7.21515
-5.53648 -5.53325 -0.15570 -0.00703 0.26353 0.32757 1.40991 1.49086
1.66859 1.67318 3.32770 3.33488 4.13275 4.13371 5.36382 5.41894
6.70225 6.71876 8.01113 8.04430 8.31621 8.31735 12.37504 12.39032
13.19601 13.22991
kpt# 4, nband= 50, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-32.15966 -32.15947 -31.80655 -31.80538 -30.96388 -30.96380 -30.75017 -30.74885
-30.42851 -30.42830 -19.83091 -19.82992 -19.71915 -19.71882 -17.09965 -17.09857
-17.04439 -17.04425 -16.96728 -16.96702 -8.46109 -8.46101 -7.25309 -7.24473
-5.37231 -5.36628 -0.16616 -0.01082 0.46580 0.53545 1.60810 1.63907
2.13517 2.17960 3.35542 3.36670 4.13986 4.14047 5.40211 5.49371
6.73582 6.77159 7.69562 7.75295 8.54763 8.55174 11.82207 11.82694
12.86589 12.94334
kpt# 5, nband= 50, wtk= 1.00000, kpt= 0.2778 0.0000 0.0000 (reduced coord)
-31.89336 -31.89201 -31.67360 -31.67350 -30.72601 -30.72493 -30.60408 -30.60389
-30.34965 -30.34948 -19.75600 -19.75553 -19.69037 -19.68977 -17.03419 -17.03322
-17.00243 -17.00165 -16.94933 -16.94892 -8.68602 -8.68517 -7.30590 -7.29863
-5.22122 -5.21319 -0.03978 0.12274 0.73141 0.81664 1.82099 1.83553
2.66535 2.71762 3.38809 3.40502 4.13784 4.14354 5.42331 5.55559
6.73455 6.81176 7.37243 7.43351 8.87045 8.87459 11.28136 11.29276
12.56065 12.57217
kpt# 6, nband= 50, wtk= 1.00000, kpt= 0.2222 0.0000 0.0000 (reduced coord)
-32.01107 -32.00793 -31.78280 -31.78224 -30.84274 -30.83866 -30.71931 -30.71828
-30.48630 -30.48625 -19.79334 -19.79236 -19.72714 -19.72672 -17.06344 -17.06171
-17.03320 -17.03200 -16.98323 -16.98275 -8.88851 -8.88730 -7.37031 -7.36447
-5.10949 -5.10108 0.22801 0.40149 1.03829 1.15145 2.07149 2.07539
3.11391 3.15223 3.46352 3.49703 4.11430 4.13310 5.38646 5.53879
6.65153 6.79192 7.16713 7.19112 9.26001 9.26151 10.86280 10.87546
12.18194 12.23772
kpt# 7, nband= 50, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
-31.78694 -31.78643 -31.65187 -31.65155 -30.59705 -30.59698 -30.57699 -30.57685
-30.36469 -30.36433 -19.72590 -19.72477 -19.69155 -19.69153 -17.00116 -17.00061
-16.99717 -16.99579 -16.95395 -16.95389 -9.05513 -9.05391 -7.43243 -7.42810
-5.04044 -5.03318 0.61230 0.80458 1.36131 1.52171 2.34589 2.35293
3.24118 3.25669 3.70173 3.75342 4.06406 4.11476 5.27098 5.36805
6.61386 6.73883 7.08422 7.08559 9.66349 9.68433 10.67361 10.68280
11.95285 11.96956
kpt# 8, nband= 50, wtk= 1.00000, kpt= 0.1111 0.0000 0.0000 (reduced coord)
-31.73812 -31.73785 -31.53162 -31.53088 -30.53490 -30.53476 -30.49748 -30.49715
-30.23271 -30.23267 -19.71003 -19.70933 -19.65462 -19.65453 -16.98500 -16.98383
-16.97952 -16.97931 -16.92166 -16.92159 -9.17829 -9.17733 -7.48354 -7.48069
-5.00496 -4.99979 1.05728 1.28113 1.66390 1.90117 2.61528 2.63998
3.21024 3.21148 3.78999 3.82964 3.99176 4.07734 5.14032 5.14287
6.73088 6.78325 7.04077 7.04376 9.93600 9.99635 10.78635 10.79541
11.55678 11.58475
kpt# 9, nband= 50, wtk= 1.00000, kpt= 0.0556 0.0000 0.0000 (reduced coord)
-31.91389 -31.91348 -31.66248 -31.66197 -30.71358 -30.71272 -30.55220 -30.55111
-30.31646 -30.31610 -19.75258 -19.75204 -19.68944 -19.68934 -17.03974 -17.03923
-16.99308 -16.99179 -16.94607 -16.94601 -9.25363 -9.25311 -7.51671 -7.51529
-4.98973 -4.98708 1.47748 1.70481 1.92521 2.22004 2.78196 2.84577
3.20772 3.21312 3.69040 3.70196 3.80981 3.86596 5.05851 5.09012
6.84924 6.85479 7.08676 7.08849 10.02173 10.08796 11.03802 11.09595
11.18949 11.20872
kpt# 10, nband= 50, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-32.27350 -32.27349 -32.01987 -32.01986 -31.05802 -31.05801 -30.71315 -30.71315
-30.60601 -30.60600 -19.84243 -19.84243 -19.78564 -19.78564 -17.13433 -17.13433
-17.04872 -17.04871 -17.01832 -17.01832 -9.27888 -9.27888 -7.52781 -7.52781
-4.98495 -4.98495 1.74836 1.74837 2.22591 2.22592 2.84237 2.84237
3.30734 3.30734 3.60861 3.60861 3.65664 3.65664 5.06891 5.06891
6.86012 6.86012 7.15879 7.15880 10.05078 10.05081 10.93828 10.93830
11.43419 11.44294
kpt# 11, nband= 50, wtk= 1.00000, kpt= 0.0333 0.0333 0.0000 (reduced coord)
-31.88641 -31.88579 -31.59252 -31.59165 -30.69713 -30.69673 -30.48596 -30.48527
-30.22656 -30.22543 -19.74309 -19.74257 -19.66655 -19.66603 -17.03496 -17.03479
-16.97613 -16.97467 -16.92627 -16.92608 -9.25159 -9.25106 -7.51579 -7.51432
-4.99006 -4.98731 1.46340 1.69596 1.91002 2.20808 2.78165 2.86262
3.16581 3.22047 3.69756 3.72236 3.81096 3.87871 5.05821 5.09209
6.84761 6.85402 7.08010 7.08824 10.02110 10.08863 11.04818 11.12083
11.16187 11.19380
kpt# 12, nband= 50, wtk= 1.00000, kpt= 0.0667 0.0667 0.0000 (reduced coord)
-31.86527 -31.86487 -31.66376 -31.66355 -30.69685 -30.69655 -30.54814 -30.54769
-30.35962 -30.35929 -19.74254 -19.74215 -19.69543 -19.69487 -17.03038 -17.03028
-16.98834 -16.98670 -16.95696 -16.95682 -9.17035 -9.16936 -7.48012 -7.47716
-5.00690 -5.00154 1.02904 1.26637 1.59166 1.83290 2.68934 2.80954
3.00119 3.11515 3.78078 3.88157 4.01707 4.12376 5.10829 5.18517
6.70570 6.77277 7.04414 7.06319 9.94197 10.00533 10.72752 10.75024
11.54197 11.56814
kpt# 13, nband= 50, wtk= 1.00000, kpt= 0.1000 0.1000 0.0000 (reduced coord)
-31.88956 -31.88835 -31.77536 -31.77448 -30.73487 -30.73422 -30.62850 -30.62737
-30.51924 -30.51875 -19.75641 -19.75597 -19.72968 -19.72856 -17.03505 -17.03482
-17.01111 -17.00848 -16.99143 -16.99100 -9.03766 -9.03642 -7.42509 -7.42055
-5.04688 -5.03937 0.58775 0.80720 1.19991 1.38185 2.57519 2.68811
2.84096 2.96084 3.67842 3.75787 4.12160 4.15514 5.27846 5.46788
6.57280 6.74387 7.12545 7.14904 9.78980 9.82512 10.35580 10.37846
11.98140 12.00637
kpt# 14, nband= 50, wtk= 1.00000, kpt= 0.1333 0.1333 0.0000 (reduced coord)
-31.86494 -31.86209 -31.77605 -31.77581 -30.69455 -30.69083 -30.64932 -30.64881
-30.50606 -30.50470 -19.74662 -19.74596 -19.72863 -19.72810 -17.02489 -17.02445
-17.01086 -17.00945 -16.98809 -16.98761 -8.85863 -8.85746 -7.35702 -7.35082
-5.12607 -5.11731 0.22789 0.43991 0.80808 0.96420 2.42567 2.49401
2.63684 2.74338 3.42590 3.44158 3.96209 3.96893 5.59524 5.81881
6.64924 6.86850 7.25780 7.28997 9.66619 9.68052 10.05883 10.07823
12.23731 12.46681
kpt# 15, nband= 50, wtk= 1.00000, kpt= 0.1667 0.1667 0.0000 (reduced coord)
-32.12871 -32.12751 -31.86755 -31.86691 -30.94741 -30.94557 -30.75993 -30.75777
-30.61781 -30.61671 -19.82652 -19.82458 -19.74745 -19.74629 -17.09558 -17.09442
-17.04706 -17.04484 -17.00127 -17.00044 -8.64240 -8.64164 -7.28258 -7.27450
-5.25930 -5.25055 -0.00090 0.20957 0.48082 0.62863 2.19499 2.20891
2.40988 2.47527 3.06078 3.12093 3.62449 3.63459 5.97408 6.14469
6.92507 7.09182 7.43274 7.47288 9.64024 9.64340 9.87598 9.88950
12.51195 12.57257
kpt# 16, nband= 50, wtk= 1.00000, kpt= 0.2000 0.2000 0.0000 (reduced coord)
-32.22629 -32.22587 -31.97859 -31.97745 -31.05032 -31.04978 -30.85670 -30.85535
-30.75247 -30.75223 -19.85452 -19.85396 -19.78315 -19.78250 -17.11477 -17.11360
-17.07592 -17.07403 -17.03340 -17.03324 -8.40465 -8.40363 -7.20505 -7.19466
-5.45022 -5.44231 -0.08024 0.13368 0.25779 0.40632 1.84888 1.89917
2.16118 2.20151 2.68156 2.80072 3.22061 3.24979 6.36146 6.44490
7.29974 7.34788 7.64233 7.69745 9.71967 9.74683 9.82763 9.84089
12.79249 12.84587
kpt# 17, nband= 50, wtk= 1.00000, kpt= 0.2333 0.2333 0.0000 (reduced coord)
-32.07177 -32.07065 -31.93357 -31.93219 -30.89538 -30.89460 -30.74995 -30.74856
-30.72615 -30.72553 -19.81135 -19.81001 -19.76577 -19.76517 -17.08244 -17.07936
-17.04152 -17.03850 -17.02637 -17.02590 -8.17184 -8.16883 -7.11723 -7.10357
-5.68730 -5.68027 -0.03299 0.17186 0.19831 0.32262 1.51502 1.55376
1.89015 1.93479 2.31258 2.45998 2.83238 2.88282 6.71997 6.73268
7.59046 7.69228 7.88003 7.95838 9.85976 9.91477 9.98501 10.02117
13.06715 13.16222
kpt# 18, nband= 50, wtk= 1.00000, kpt= 0.2667 0.2667 0.0000 (reduced coord)
-32.15754 -32.15664 -32.01237 -32.00923 -31.00040 -30.99709 -30.80014 -30.79823
-30.71605 -30.71279 -19.82889 -19.82731 -19.78460 -19.78369 -17.10663 -17.10272
-17.05620 -17.05587 -17.02896 -17.02819 -7.98310 -7.97733 -7.00172 -6.98292
-5.94686 -5.94136 0.04891 0.27127 0.31605 0.43137 1.21113 1.28315
1.61767 1.68006 1.95919 2.10191 2.50847 2.56566 6.95629 7.05052
7.78923 8.02144 8.14743 8.22279 10.08050 10.13320 10.33496 10.36244
13.04845 13.06902
kpt# 19, nband= 50, wtk= 1.00000, kpt= 0.3000 0.3000 0.0000 (reduced coord)
-31.94886 -31.94580 -31.89224 -31.88870 -30.76901 -30.76541 -30.73810 -30.73718
-30.65985 -30.65845 -19.76986 -19.76932 -19.76078 -19.75854 -17.04670 -17.04352
-17.03376 -17.03124 -17.01272 -17.01095 -7.87338 -7.86537 -6.84973 -6.82249
-6.18999 -6.18716 0.12149 0.45909 0.49283 0.64342 0.94374 1.18317
1.40731 1.47719 1.65798 1.77615 2.26540 2.32169 7.12219 7.28372
7.92590 8.23390 8.39866 8.43337 10.41295 10.46105 10.79416 10.81193
12.25907 12.28731
kpt# 20, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-31.98852 -31.98626 -31.89706 -31.89519 -30.79837 -30.79603 -30.76187 -30.75780
-30.68188 -30.68153 -19.78190 -19.78144 -19.76379 -19.76129 -17.04815 -17.04584
-17.04467 -17.04238 -17.01902 -17.01652 -7.84291 -7.83418 -6.75065 -6.71340
-6.32303 -6.31290 0.15349 0.59036 0.61242 0.74406 0.80080 1.15819
1.39983 1.42809 1.48601 1.59970 2.15512 2.20656 7.18608 7.37761
7.97719 8.32400 8.49100 8.51633 10.72164 10.75464 11.23593 11.32614
11.36095 11.42820
kpt# 21, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.1000 (reduced coord)
-32.02053 -32.01874 -31.94029 -31.93878 -30.84143 -30.83984 -30.78402 -30.78091
-30.71726 -30.71684 -19.79090 -19.79050 -19.77624 -19.77348 -17.05736 -17.05423
-17.05355 -17.05087 -17.02778 -17.02500 -7.84158 -7.83289 -6.74891 -6.71166
-6.32117 -6.31099 0.03689 0.40499 0.46159 0.61226 0.66414 0.90876
1.62031 1.62903 1.81135 1.87003 2.33741 2.36587 7.03244 7.24118
7.80746 8.16673 8.35651 8.37935 10.76189 10.78701 11.26019 11.36765
11.39186 11.46663
kpt# 22, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.2000 (reduced coord)
-31.84179 -31.83959 -31.77785 -31.77592 -30.65950 -30.65867 -30.63771 -30.63418
-30.54266 -30.54177 -19.74676 -19.74437 -19.71789 -19.71739 -17.02117 -17.01710
-17.01533 -17.01372 -16.97321 -16.97301 -7.83766 -7.82908 -6.74370 -6.70645
-6.31585 -6.30552 -0.19129 0.10659 0.21533 0.38004 0.39072 0.60589
2.08493 2.09147 2.32371 2.34708 2.74535 2.74943 6.62152 6.87311
7.37358 7.76495 8.00742 8.02869 10.88106 10.88875 11.34016 11.48621
11.48962 11.57803
kpt# 23, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.3000 (reduced coord)
-31.96491 -31.96352 -31.86670 -31.86532 -30.79032 -30.78903 -30.72396 -30.72220
-30.62985 -30.62923 -19.77449 -19.77357 -19.75335 -19.75105 -17.04336 -17.04026
-17.03970 -17.03651 -17.00629 -17.00312 -7.83317 -7.82476 -6.73787 -6.70064
-6.30970 -6.29920 -0.40063 -0.13324 -0.00504 0.15731 0.17343 0.36798
2.60122 2.62170 2.84758 2.86753 3.20108 3.22314 6.06168 6.37111
6.82420 7.26423 7.56101 7.58739 11.03678 11.04761 11.45212 11.62588
11.63371 11.71811
kpt# 24, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.4000 (reduced coord)
-32.20022 -32.19883 -32.05729 -32.05578 -31.03802 -31.03654 -30.85725 -30.85557
-30.85402 -30.85342 -19.85135 -19.84837 -19.80200 -19.80095 -17.11606 -17.10939
-17.07529 -17.07160 -17.05397 -17.05295 -7.82970 -7.82140 -6.73354 -6.69626
-6.30501 -6.29435 -0.53796 -0.28359 -0.14874 0.00842 0.03723 0.21782
3.03073 3.10351 3.26646 3.33995 3.62506 3.63981 5.49714 5.87713
6.33535 6.83184 7.16783 7.20517 11.20196 11.22948 11.57408 11.75672
11.77442 11.83422
kpt# 25, nband= 50, wtk= 1.00000, kpt= 0.3333 0.3333 0.5000 (reduced coord)
-32.00868 -32.00825 -31.82989 -31.82780 -30.85065 -30.84998 -30.66586 -30.66325
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kpt# 54, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.0000 (reduced coord)
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-30.60601 -30.60600 -19.84243 -19.84243 -19.78564 -19.78564 -17.13433 -17.13432
-17.04872 -17.04872 -17.01832 -17.01832 -9.27888 -9.27888 -7.52781 -7.52781
-4.98495 -4.98494 1.74837 1.74837 2.22591 2.22592 2.84237 2.84237
3.30734 3.30734 3.60861 3.60861 3.65664 3.65664 5.06890 5.06891
6.86012 6.86012 7.15879 7.15880 10.05078 10.05080 10.93828 10.93829
11.43318 11.43337
kpt# 55, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.1000 (reduced coord)
-31.87904 -31.87903 -31.72813 -31.72609 -30.71536 -30.71314 -30.56457 -30.56457
-30.44740 -30.44740 -19.74541 -19.74541 -19.71711 -19.71670 -17.03372 -17.03315
-16.99683 -16.99683 -16.97606 -16.97606 -9.25529 -9.25528 -7.59919 -7.59918
-4.90391 -4.90391 1.57838 1.57838 2.34373 2.34373 2.78978 2.78978
3.27089 3.27099 3.66461 3.66470 3.76602 3.76602 5.03345 5.03346
6.80370 6.80371 7.10894 7.11014 9.98804 9.98805 10.88206 10.88208
11.75877 11.80390
kpt# 56, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.2000 (reduced coord)
-31.62797 -31.62797 -31.43451 -31.43149 -30.45114 -30.44724 -30.32676 -30.32675
-30.14410 -30.14410 -19.66928 -19.66927 -19.62611 -19.62568 -16.96778 -16.96751
-16.93242 -16.93242 -16.89927 -16.89927 -9.18653 -9.18653 -7.78112 -7.78112
-4.70026 -4.70026 1.26291 1.26291 2.47036 2.47036 2.75653 2.75653
3.20494 3.20509 3.77936 3.77951 3.99744 3.99744 4.94269 4.94270
6.65527 6.65527 6.98131 6.98313 9.79010 9.79011 11.06991 11.06994
11.50206 11.51551
kpt# 57, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.3000 (reduced coord)
-31.60181 -31.60181 -31.35537 -31.35399 -30.39662 -30.39473 -30.29024 -30.29024
-30.03461 -30.03460 -19.65975 -19.65975 -19.59885 -19.59840 -16.95800 -16.95796
-16.92180 -16.92179 -16.87263 -16.87263 -9.07999 -9.07999 -8.00940 -8.00940
-4.45837 -4.45836 0.94570 0.94570 2.44703 2.44703 2.87640 2.87640
3.14789 3.14801 3.89727 3.89748 4.22259 4.22259 4.84503 4.84504
6.46126 6.46126 6.82665 6.82838 9.57455 9.57455 11.25651 11.25993
11.30864 11.30870
kpt# 58, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.4000 (reduced coord)
-31.90842 -31.90841 -31.49552 -31.49531 -30.64420 -30.64420 -30.54996 -30.54964
-30.06955 -30.06955 -19.75572 -19.75572 -19.62427 -19.62421 -17.01106 -17.01104
-17.00852 -17.00851 -16.88267 -16.88267 -8.95830 -8.95830 -8.21894 -8.21894
-4.26532 -4.26532 0.70908 0.70908 2.39863 2.39863 3.00954 3.00954
3.11114 3.11122 3.98549 3.98565 4.34017 4.34017 4.81599 4.81600
6.28486 6.28486 6.70115 6.70220 9.42385 9.42386 11.10700 11.10866
11.16875 11.16878
kpt# 59, nband= 50, wtk= 1.00000, kpt= 1.0000 0.0000 0.5000 (reduced coord)
-31.67023 -31.67023 -31.25506 -31.25506 -30.49926 -30.49926 -30.30111 -30.30110
-29.93598 -29.93598 -19.68690 -19.68690 -19.56712 -19.56712 -16.96897 -16.96897
-16.93225 -16.93224 -16.84745 -16.84745 -8.89207 -8.89207 -8.31646 -8.31646
-4.19120 -4.19120 0.62087 0.62088 2.38049 2.38049 3.06501 3.06501
3.09879 3.09879 4.02001 4.02001 4.35672 4.35672 4.83522 4.83522
6.21221 6.21221 6.65627 6.65628 9.37530 9.37531 11.07001 11.07002
11.13386 11.13387
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
)Next maximum= 1.2338E+00 at reduced coord. 0.6333 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
)Next minimum= 1.7777E-03 at reduced coord. 0.0000 0.0000 0.4889
Integrated= 3.8000E+01
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 236
message: |
xgScalapack in auto mode
...
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
getdim_nloc : deduce lmnmax = 34, lnmax = 10,
lmnmaxso= 66, lnmaxso= 18.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Unit cell volume ucvol= 6.8506976E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 15.000 => boxcut(ratio)= 2.04218
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3
wfconv: 50 bands initialized randomly with npw= 1910, for ikpt= 1
wfconv: 50 bands initialized randomly with npw= 1906, for ikpt= 2
wfconv: 50 bands initialized randomly with npw= 1902, for ikpt= 3
wfconv: 50 bands initialized randomly with npw= 1904, for ikpt= 4
wfconv: 50 bands initialized randomly with npw= 1908, for ikpt= 5
wfconv: 50 bands initialized randomly with npw= 1900, for ikpt= 6
wfconv: 50 bands initialized randomly with npw= 1904, for ikpt= 7
wfconv: 50 bands initialized randomly with npw= 1900, for ikpt= 8
wfconv: 50 bands initialized randomly with npw= 1904, for ikpt= 9
About to read data(r) from: tz2_2_MPI4o_DS21_DEN
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a density | input file contains a density
. ABINIT code version 9.7.5 | ABINIT code version 9.7.5
. date 20220704 bantot 1650 natom 3 | date 20220704 bantot 1200 natom 3
nkpt 33 nsym 6 ngfft 30, 30, 45 | nkpt 30 nsym 6 ngfft 30, 30, 45
ntypat 3 ecut_eff 15.0000000 | ntypat 3 ecut_eff 15.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
6.9288094 4.0003500 0.0000000 | 6.9288094 4.0003500 0.0000000
-6.9288094 4.0003500 0.0000000 | -6.9288094 4.0003500 0.0000000
0.0000000 0.0000000 12.3580000 | 0.0000000 0.0000000 12.3580000
symafm: | symafm:
1 1 1 1 1 1 | 1 1 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1
1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1
typat: | typat:
1 2 3 | 1 2 3
so_psp : | so_psp :
1 1 1 | 1 1 1
--- !COMMENT
src_file: m_hdr.F90
src_line: 4445
message: |
input kptrlatt = 0 0 0 0 0 0 0 0 0 /= disk file kptrlatt = 6 0 0 0 6 0 0 0 6
...
--- !COMMENT
src_file: m_hdr.F90
src_line: 4448
message: |
input kptopt = -2 /= disk file kptopt = 1
...
--- !WARNING
src_file: m_hdr.F90
src_line: 4469
message: |
input ival=0 not equal disk file ival=19
...
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
znucl: | znucl:
83.00 52.00 53.00 | 83.00 52.00 53.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 15.0 | pspdat 180423 pspcod 8 zion 15.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 16.0 | pspdat 180423 pspcod 8 zion 16.0
pseudopotential atom type 3: | pseudopotential atom type 3:
pspso 2 pspxc 11 | pspso 2 pspxc 11
pspdat 180423 pspcod 8 zion 7.0 | pspdat 180423 pspcod 8 zion 7.0
xred: | xred:
0.0000000 0.0000000 0.0041860 | 0.0000000 0.0000000 0.0041860
0.6666667 0.3333333 0.2722370 | 0.6666667 0.3333333 0.2722370
0.3333333 0.6666667 0.6735780 | 0.3333333 0.6666667 0.6735780
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
read_rhor completed. cpu: 0.00 [s] , wall: 0.00 [s] <<< TIME
================================================================================
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 15.000 => boxcut(ratio)= 2.04218
Max number of non-self-consistent loops: 30
k-point: [ 1 / 33 ], spin: 1
Max resid = 5.95873E-01 (exclude nbdbuf bands). One NSCF iteration cpu-time: 0.96 [s] , wall-time: 0.97 [s]
Max resid = 3.48004E-02 (exclude nbdbuf bands). One NSCF iteration cpu-time: 1.00 [s] , wall-time: 1.00 [s]
Max resid = 4.10001E-03 (exclude nbdbuf bands). One NSCF iteration cpu-time: 1.02 [s] , wall-time: 1.02 [s]
Printing residuals every mod(20) iterations...
NSCF loop completed after 7 iterations
-------------------------------------------------------------------------------------------------
Ekinetic = : 0.000000E+00 Ha , 0.000000E+00 eV
Evext_l = : 0.000000E+00 Ha , 0.000000E+00 eV
Evext_nl = : 0.000000E+00 Ha , 0.000000E+00 eV
Epsp_core = : 5.487495E+00 Ha , 1.493223E+02 eV
Ehartree = : 0.000000E+00 Ha , 0.000000E+00 eV
Exc_ks = : -4.914515E+01 Ha , -1.337308E+03 eV
Enn = : -1.126717E+02 Ha , -3.065952E+03 eV
-------------------------------------------------------------------------------------------------
Etot = : -1.563293E+02 Ha , -4.253938E+03 eV
-------------------------------------------------------------------------------------------------
fftdatar_write: About to write data to: tz2_2_MPI4o_DS23_DEN with iomode: IO_MODE_FORTRAN
IO operation completed. cpu: 0.00 [s] , wall: 0.05 [s] <<< TIME
- Creating netcdf file WITHOUT MPI-IO support: tz2_2_MPI4o_DS23_GSR.nc
Compute the partial DOS fractions. This can be time-consuming. Think using natsph and iatsph.
partial_dos_fractions: cpu_time: 81.17[s], walltime: 81.36 [s]
--- !WARNING
src_file: m_epjdos.F90
src_line: 420
message: |
Cannot generate tetrahedron because input kptrlatt == 0.
...
- Creating netcdf file WITHOUT MPI-IO support: tz2_2_MPI4o_DS23_FATBANDS.nc
fatbands_ncwrite: cpu_time: 0.02[s], walltime: 0.06 [s]
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 12.40749126
2 1.90000 11.54971697
3 2.15000 3.45484597
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.567E-08; max= 99.679E-08
0.1667 0.1667 0.5000 1 9.34975E-05 kpt; spin; max resid(k); each band:
3.68E-07 7.47E-07 6.98E-07 8.68E-07 6.86E-07 8.96E-07 5.13E-07 7.95E-07
5.90E-07 6.60E-07 4.09E-07 2.43E-07 9.83E-07 2.27E-07 2.17E-07 4.61E-07
3.83E-07 4.51E-07 2.50E-07 5.51E-07 3.33E-07 2.75E-07 7.29E-07 8.93E-07
6.09E-07 8.35E-07 9.56E-07 3.94E-07 1.95E-07 2.83E-07 2.89E-07 4.16E-07
3.06E-07 4.19E-07 3.95E-07 2.94E-07 5.80E-07 4.04E-07 6.71E-07 6.77E-07
4.12E-07 5.89E-07 8.12E-07 4.23E-07 9.50E-07 9.58E-07 5.36E-07 7.69E-07
3.90E-05 9.35E-05
0.1569 0.1569 0.5000 1 1.39500E-04 kpt; spin; max resid(k); each band:
5.82E-07 5.96E-07 3.58E-07 6.98E-07 5.36E-07 5.17E-07 5.29E-07 4.28E-07
2.04E-07 5.04E-07 2.91E-07 2.69E-07 2.86E-07 2.92E-07 8.94E-07 4.50E-07
2.79E-07 2.60E-07 4.61E-07 3.78E-07 7.81E-07 5.99E-07 8.32E-07 7.70E-07
7.91E-07 2.88E-07 2.71E-07 3.63E-07 4.75E-07 3.78E-07 4.81E-07 2.59E-07
3.04E-07 2.33E-07 3.00E-07 3.01E-07 4.67E-07 2.64E-07 6.02E-07 8.98E-07
7.40E-07 3.16E-07 1.81E-07 8.02E-07 6.17E-07 8.19E-07 8.97E-07 8.40E-07
1.39E-04 1.10E-04
0.1471 0.1471 0.5000 1 1.03667E-04 kpt; spin; max resid(k); each band:
2.25E-07 4.67E-07 3.77E-07 3.27E-07 8.93E-07 6.30E-07 9.61E-07 5.13E-07
6.03E-07 7.69E-07 5.21E-07 8.26E-07 4.29E-07 6.90E-07 6.53E-07 2.76E-07
5.70E-07 8.32E-07 3.71E-07 3.19E-07 4.83E-07 5.70E-07 6.94E-07 4.47E-07
5.79E-07 6.82E-07 3.59E-07 5.91E-07 2.36E-07 3.17E-07 3.43E-07 5.30E-07
2.15E-07 4.11E-07 2.38E-07 1.51E-07 3.20E-07 2.49E-07 4.12E-07 5.94E-07
5.96E-07 6.19E-07 5.80E-07 3.90E-07 3.58E-07 4.17E-07 7.91E-07 4.28E-07
1.04E-04 6.76E-05
0.1373 0.1373 0.5000 1 2.69457E-04 kpt; spin; max resid(k); each band:
3.46E-07 4.82E-07 6.25E-07 3.92E-07 2.90E-07 4.58E-07 4.74E-07 3.64E-07
4.89E-07 5.30E-07 9.84E-07 7.90E-07 5.86E-07 8.66E-07 2.20E-07 9.45E-07
4.24E-07 2.21E-07 2.40E-07 3.54E-07 4.08E-07 4.05E-07 5.95E-07 3.88E-07
5.51E-07 2.83E-07 2.23E-07 3.32E-07 2.67E-07 8.31E-07 2.11E-07 1.97E-07
1.76E-07 2.44E-07 1.94E-07 2.15E-07 9.92E-07 1.62E-07 1.91E-07 3.64E-07
7.67E-07 4.28E-07 4.40E-07 3.86E-07 6.03E-07 8.99E-07 9.11E-07 6.72E-07
1.15E-04 2.69E-04
0.1275 0.1275 0.5000 1 5.71005E-04 kpt; spin; max resid(k); each band:
3.23E-07 6.17E-07 2.42E-07 7.40E-07 4.34E-07 9.70E-07 7.96E-07 9.66E-07
2.21E-07 2.53E-07 2.46E-07 2.68E-07 3.99E-07 4.81E-07 4.41E-07 5.03E-07
2.84E-07 5.00E-07 3.86E-07 4.24E-07 2.26E-07 2.64E-07 8.90E-07 9.27E-07
2.77E-07 9.73E-07 3.40E-07 1.72E-07 2.68E-07 2.69E-07 4.68E-07 5.77E-07
2.14E-07 3.64E-07 4.82E-07 3.11E-07 5.49E-07 5.87E-07 7.37E-07 4.76E-07
4.86E-07 6.61E-07 3.97E-07 2.87E-07 4.14E-07 7.47E-07 6.31E-07 5.25E-07
3.76E-04 5.71E-04
0.1176 0.1176 0.5000 1 4.36942E-04 kpt; spin; max resid(k); each band:
5.31E-07 5.76E-07 5.76E-07 5.20E-07 4.62E-07 4.87E-07 4.49E-07 4.35E-07
6.56E-07 5.24E-07 8.09E-07 8.49E-07 8.21E-07 7.11E-07 2.59E-07 3.73E-07
2.40E-07 3.71E-07 4.20E-07 1.75E-07 3.41E-07 4.12E-07 2.21E-07 4.46E-07
3.98E-07 7.56E-07 3.71E-07 9.18E-07 4.22E-07 2.20E-07 3.88E-07 2.91E-07
3.96E-07 3.27E-07 2.86E-07 2.17E-07 4.35E-07 1.72E-07 3.34E-07 4.82E-07
5.59E-07 8.70E-07 3.73E-07 4.37E-07 7.87E-07 9.68E-07 4.87E-07 6.37E-07
2.10E-04 4.37E-04
0.1078 0.1078 0.5000 1 4.01499E-04 kpt; spin; max resid(k); each band:
4.29E-07 1.72E-07 4.53E-07 5.43E-07 4.30E-07 3.77E-07 6.68E-07 5.82E-07
4.66E-07 2.86E-07 2.26E-07 9.01E-07 9.27E-07 3.53E-07 1.90E-07 8.75E-07
9.26E-07 3.56E-07 2.45E-07 2.65E-07 3.78E-07 4.96E-07 3.16E-07 8.44E-07
9.55E-07 2.50E-07 9.61E-07 2.89E-07 3.42E-07 2.45E-07 9.61E-07 5.26E-07
2.57E-07 1.76E-07 3.62E-07 3.06E-07 5.23E-07 2.25E-07 7.72E-07 6.98E-07
3.90E-07 5.56E-07 3.66E-07 4.97E-07 9.08E-07 4.79E-07 3.97E-07 8.49E-07
1.67E-04 4.01E-04
0.0980 0.0980 0.5000 1 6.65498E-04 kpt; spin; max resid(k); each band:
4.73E-07 5.36E-07 3.22E-07 3.65E-07 3.69E-07 6.68E-07 4.22E-07 4.58E-07
6.46E-07 4.78E-07 2.43E-07 8.14E-07 9.47E-07 2.35E-07 2.84E-07 3.27E-07
3.23E-07 3.24E-07 2.62E-07 2.49E-07 4.25E-07 2.36E-07 7.08E-07 8.22E-07
8.30E-07 2.56E-07 2.15E-07 3.16E-07 3.71E-07 3.61E-07 3.17E-07 3.96E-07
2.39E-07 2.31E-07 4.31E-07 2.77E-07 4.31E-07 2.59E-07 4.16E-07 4.53E-07
5.27E-07 7.97E-07 2.07E-07 5.09E-07 6.97E-07 6.60E-07 4.34E-07 8.35E-07
4.52E-05 6.65E-04
0.0882 0.0882 0.5000 1 4.53875E-04 kpt; spin; max resid(k); each band:
7.38E-07 8.09E-07 7.09E-07 4.74E-07 7.84E-08 5.96E-07 3.39E-07 7.62E-07
1.27E-07 7.83E-07 1.22E-07 1.11E-07 2.96E-07 1.95E-07 1.91E-07 2.41E-07
5.32E-07 4.58E-07 2.16E-07 4.30E-07 3.58E-07 6.08E-07 2.55E-07 7.81E-07
5.37E-07 2.64E-07 4.24E-07 2.48E-07 4.80E-07 3.21E-07 5.06E-07 2.66E-07
3.70E-07 4.18E-07 1.63E-07 1.44E-07 5.52E-07 8.05E-07 3.55E-07 6.08E-07
9.49E-07 2.77E-07 5.51E-07 3.45E-07 7.67E-07 8.78E-07 7.68E-07 8.98E-07
4.55E-05 4.54E-04
0.0784 0.0784 0.5000 1 1.06151E-03 kpt; spin; max resid(k); each band:
2.85E-07 2.67E-07 3.13E-07 8.27E-07 5.72E-07 3.91E-07 5.07E-07 3.28E-07
6.45E-07 2.93E-07 8.91E-07 1.06E-07 9.20E-07 1.96E-07 6.49E-07 5.01E-07
5.88E-07 4.62E-07 5.35E-07 4.14E-07 5.75E-07 4.48E-07 7.28E-07 7.77E-07
7.29E-07 2.84E-07 6.76E-07 3.56E-07 3.21E-07 3.04E-07 2.88E-07 1.73E-07
3.79E-07 1.52E-07 2.46E-07 2.66E-07 3.84E-07 2.25E-07 5.21E-07 4.29E-07
7.15E-07 3.36E-07 5.50E-07 6.11E-07 5.51E-07 9.89E-07 4.06E-07 4.99E-07
1.03E-05 1.06E-03
0.0686 0.0686 0.5000 1 7.64398E-04 kpt; spin; max resid(k); each band:
6.15E-07 3.54E-07 7.44E-07 6.97E-07 2.57E-07 5.67E-07 5.18E-07 8.85E-07
5.70E-07 9.37E-07 6.97E-07 4.97E-07 7.62E-07 2.19E-07 3.53E-07 5.13E-07
4.75E-07 3.27E-07 4.91E-07 3.10E-07 6.06E-07 5.02E-07 7.59E-07 8.23E-07
7.03E-07 2.53E-07 7.88E-07 3.52E-07 2.72E-07 3.06E-07 2.69E-07 2.51E-07
3.72E-07 2.74E-07 2.14E-07 2.73E-07 4.19E-07 2.20E-07 5.19E-07 5.34E-07
5.36E-07 3.68E-07 4.34E-07 5.83E-07 5.14E-07 6.54E-07 4.73E-07 4.91E-07
7.54E-06 7.64E-04
0.0588 0.0588 0.5000 1 1.38226E-04 kpt; spin; max resid(k); each band:
6.15E-07 2.96E-07 9.33E-07 8.31E-07 3.97E-07 8.25E-07 2.90E-07 3.23E-07
7.91E-07 2.77E-07 2.92E-07 5.95E-07 2.02E-07 4.95E-07 5.64E-07 1.45E-07
1.96E-07 1.54E-07 4.15E-07 5.32E-07 7.04E-07 5.97E-07 8.04E-07 2.79E-07
6.93E-07 9.64E-07 6.87E-07 5.91E-07 2.45E-07 4.20E-07 2.29E-07 2.43E-07
2.66E-07 2.19E-07 4.23E-07 4.93E-07 3.92E-07 4.75E-07 4.56E-07 8.92E-07
4.47E-07 8.50E-07 4.63E-07 9.18E-07 4.63E-07 8.55E-07 8.04E-07 8.89E-07
3.84E-06 1.38E-04
0.0490 0.0490 0.5000 1 3.57426E-05 kpt; spin; max resid(k); each band:
4.55E-07 5.99E-07 7.88E-07 7.63E-07 6.78E-07 5.03E-07 5.00E-07 3.08E-07
8.20E-07 2.70E-07 7.92E-07 6.06E-07 4.42E-07 9.56E-07 2.70E-07 2.22E-07
3.34E-07 2.87E-07 3.22E-07 5.56E-07 3.88E-07 9.86E-07 5.69E-07 5.77E-07
8.56E-07 3.23E-07 3.35E-07 1.90E-07 2.69E-07 3.26E-07 4.43E-07 3.10E-07
9.33E-07 2.95E-07 4.62E-07 6.03E-07 5.35E-07 5.82E-07 3.16E-07 3.71E-07
7.74E-07 8.60E-07 6.74E-07 3.72E-07 3.84E-07 3.37E-07 8.16E-07 9.44E-07
3.57E-05 1.22E-05
0.0392 0.0392 0.5000 1 7.54253E-06 kpt; spin; max resid(k); each band:
6.92E-07 3.67E-07 3.33E-07 2.79E-07 5.16E-07 8.87E-07 6.13E-07 4.62E-07
1.94E-07 9.97E-07 8.61E-07 8.59E-07 4.51E-07 9.26E-07 2.77E-07 9.67E-07
2.52E-07 2.79E-07 3.25E-07 6.27E-07 3.57E-07 2.09E-07 6.61E-07 6.05E-07
9.28E-07 3.65E-07 3.03E-07 3.58E-07 2.87E-07 2.50E-07 4.55E-07 3.83E-07
8.39E-07 3.08E-07 4.27E-07 3.29E-07 4.41E-07 7.52E-07 3.44E-07 3.32E-07
8.86E-07 7.41E-07 6.00E-07 4.48E-07 7.58E-07 3.09E-07 9.08E-07 9.20E-07
7.54E-06 3.19E-06
0.0294 0.0294 0.5000 1 9.62108E-07 kpt; spin; max resid(k); each band:
2.76E-07 3.03E-07 6.69E-07 3.92E-07 7.33E-07 5.32E-07 6.79E-07 6.03E-07
1.79E-07 6.17E-07 8.56E-07 3.54E-07 9.62E-07 7.48E-07 1.66E-07 7.82E-07
2.20E-07 2.67E-07 2.60E-07 2.74E-07 4.02E-07 9.62E-07 8.56E-07 5.58E-07
5.05E-07 2.66E-07 3.92E-07 1.72E-07 1.91E-07 2.58E-07 4.92E-07 2.53E-07
2.84E-07 1.56E-07 2.08E-07 2.84E-07 3.08E-07 2.42E-07 1.59E-07 3.51E-07
4.74E-07 6.68E-07 4.95E-07 4.63E-07 5.99E-07 2.96E-07 7.96E-07 8.66E-07
6.77E-07 7.71E-07
0.0196 0.0196 0.5000 1 5.99999E-06 kpt; spin; max resid(k); each band:
4.85E-07 3.73E-07 3.33E-07 7.78E-07 6.46E-07 5.06E-07 9.21E-07 4.18E-07
4.94E-07 3.12E-07 1.79E-07 7.32E-07 1.89E-07 2.15E-07 3.30E-07 4.27E-07
3.63E-07 2.61E-07 1.84E-07 2.92E-07 2.70E-07 1.82E-07 5.48E-07 8.93E-07
6.06E-07 9.62E-07 4.90E-07 1.89E-07 2.16E-07 1.42E-07 4.59E-07 2.78E-07
1.19E-07 2.13E-07 7.17E-07 3.98E-07 3.94E-07 2.17E-07 5.01E-07 5.24E-07
7.40E-07 4.08E-07 7.03E-07 3.49E-07 4.89E-07 2.47E-07 7.36E-07 9.71E-07
6.00E-06 2.48E-06
0.0098 0.0098 0.5000 1 9.90972E-07 kpt; spin; max resid(k); each band:
2.59E-07 9.00E-07 7.83E-07 6.64E-07 1.96E-07 9.04E-07 3.81E-07 8.14E-07
4.16E-07 7.39E-07 2.29E-07 9.48E-07 4.36E-07 1.85E-07 6.53E-07 8.53E-07
9.91E-07 2.84E-07 3.10E-07 5.62E-07 2.16E-07 9.83E-07 2.51E-07 2.78E-07
5.16E-07 8.38E-07 2.64E-07 3.99E-07 2.25E-07 2.91E-07 2.16E-07 9.91E-07
1.94E-07 3.18E-07 2.40E-07 3.23E-07 5.11E-07 3.27E-07 3.41E-07 1.78E-07
4.34E-07 2.65E-07 4.24E-07 3.69E-07 2.94E-07 7.37E-07 4.78E-07 7.29E-07
5.30E-07 6.69E-07
0.0000 0.0000 0.5000 1 1.35632E-05 kpt; spin; max resid(k); each band:
3.91E-07 6.60E-07 3.84E-07 6.32E-07 2.58E-07 4.21E-07 2.91E-07 5.08E-07
4.35E-07 5.80E-07 2.37E-07 7.71E-07 5.93E-07 7.94E-07 3.94E-07 8.36E-07
5.09E-07 9.54E-07 1.58E-07 7.92E-07 5.68E-07 8.54E-07 2.97E-07 6.08E-07
2.86E-07 9.53E-07 1.93E-07 4.55E-07 1.61E-07 5.92E-07 1.98E-07 5.27E-07
1.27E-07 2.15E-07 1.64E-07 4.59E-07 2.31E-07 4.82E-07 3.87E-07 7.02E-07
4.01E-07 9.20E-07 4.13E-07 6.10E-07 2.39E-07 8.19E-07 9.76E-07 6.25E-07
6.81E-07 1.36E-05
0.0167 0.0000 0.5000 1 9.73693E-07 kpt; spin; max resid(k); each band:
3.95E-07 8.41E-07 6.55E-07 4.61E-07 4.07E-07 8.85E-07 9.69E-07 8.85E-07
5.31E-07 6.21E-07 6.56E-07 9.23E-07 8.31E-07 3.05E-07 8.94E-07 5.60E-07
2.88E-07 6.87E-07 6.71E-07 5.97E-07 4.25E-07 2.96E-07 3.20E-07 2.30E-07
9.74E-07 3.51E-07 2.37E-07 4.08E-07 2.30E-07 2.60E-07 2.23E-07 1.99E-07
3.96E-07 2.17E-07 4.63E-07 3.20E-07 2.81E-07 3.46E-07 4.17E-07 3.66E-07
5.85E-07 9.40E-07 7.52E-07 4.29E-07 5.67E-07 3.12E-07 8.33E-07 5.80E-07
8.97E-07 9.00E-07
0.0333 0.0000 0.5000 1 9.51910E-07 kpt; spin; max resid(k); each band:
8.19E-07 4.82E-07 7.09E-07 8.29E-07 8.08E-07 6.18E-07 9.23E-07 6.62E-07
4.00E-07 4.19E-07 6.59E-07 4.81E-07 4.13E-07 2.47E-07 2.86E-07 2.35E-07
2.63E-07 1.77E-07 2.40E-07 3.37E-07 5.19E-07 1.77E-07 2.75E-07 4.70E-07
5.61E-07 6.28E-07 3.19E-07 6.86E-07 2.45E-07 1.81E-07 1.64E-07 1.90E-07
7.78E-07 3.02E-07 2.89E-07 1.64E-07 1.92E-07 7.41E-07 3.96E-07 4.72E-07
5.04E-07 5.56E-07 5.39E-07 5.00E-07 5.13E-07 5.86E-07 7.85E-07 9.10E-07
7.59E-07 9.52E-07
0.0500 0.0000 0.5000 1 4.29125E-06 kpt; spin; max resid(k); each band:
8.73E-07 3.92E-07 3.85E-07 3.90E-07 7.17E-07 4.34E-07 9.55E-07 7.88E-07
6.08E-07 2.93E-07 9.67E-07 3.22E-07 9.41E-07 3.88E-07 9.33E-07 2.50E-07
3.59E-07 2.35E-07 3.82E-07 2.05E-07 7.82E-07 6.93E-07 2.37E-07 7.95E-07
2.96E-07 3.27E-07 2.53E-07 2.22E-07 4.13E-07 8.07E-07 4.36E-07 4.94E-07
2.86E-07 1.62E-07 3.73E-07 2.34E-07 3.51E-07 6.49E-07 2.40E-07 3.59E-07
4.49E-07 4.89E-07 7.72E-07 9.03E-07 5.25E-07 4.45E-07 9.04E-07 6.21E-07
7.96E-07 4.29E-06
0.0667 0.0000 0.5000 1 1.48834E-05 kpt; spin; max resid(k); each band:
4.77E-07 6.62E-07 6.65E-07 4.29E-07 3.69E-07 5.89E-07 6.66E-07 8.08E-07
5.02E-07 8.89E-07 3.34E-07 2.20E-07 2.46E-07 2.41E-07 2.58E-07 3.57E-07
3.86E-07 3.21E-07 2.41E-07 4.92E-07 5.55E-07 7.87E-07 2.62E-07 7.22E-07
8.26E-07 3.05E-07 4.26E-07 3.37E-07 1.90E-07 2.02E-07 3.53E-07 1.88E-07
1.90E-07 5.16E-07 2.12E-07 2.64E-07 2.71E-07 2.81E-07 3.78E-07 4.19E-07
9.85E-07 3.77E-07 3.84E-07 7.98E-07 7.73E-07 6.73E-07 4.47E-07 5.83E-07
4.34E-06 1.49E-05
0.0833 0.0000 0.5000 1 7.62796E-05 kpt; spin; max resid(k); each band:
6.75E-07 2.71E-07 6.17E-07 7.53E-07 7.67E-07 6.39E-07 9.68E-07 7.39E-07
3.95E-07 3.32E-07 3.04E-07 2.58E-07 3.25E-07 4.22E-07 2.89E-07 3.82E-07
1.98E-07 3.39E-07 5.14E-07 7.30E-07 5.78E-07 4.82E-07 5.69E-07 8.60E-07
8.26E-07 9.47E-07 2.76E-07 3.83E-07 3.01E-07 4.09E-07 2.59E-07 2.74E-07
3.55E-07 3.22E-07 3.03E-07 4.32E-07 3.34E-07 2.20E-07 4.18E-07 5.05E-07
5.36E-07 8.53E-07 9.69E-07 6.43E-07 4.42E-07 4.49E-07 9.64E-07 9.14E-07
3.76E-05 7.63E-05
0.1000 0.0000 0.5000 1 1.44014E-04 kpt; spin; max resid(k); each band:
5.80E-07 2.99E-07 6.11E-07 7.34E-07 7.83E-07 6.75E-07 1.93E-07 7.56E-07
4.07E-07 3.67E-07 3.12E-07 2.65E-07 3.75E-07 4.56E-07 2.83E-07 3.92E-07
2.24E-07 3.74E-07 5.46E-07 8.85E-07 3.98E-07 5.24E-07 5.85E-07 8.81E-07
7.33E-07 9.52E-07 3.05E-07 3.82E-07 2.68E-07 4.36E-07 2.86E-07 3.10E-07
3.01E-07 3.56E-07 3.29E-07 4.53E-07 3.71E-07 2.31E-07 3.75E-07 5.94E-07
6.44E-07 9.60E-07 3.27E-07 6.20E-07 5.46E-07 7.23E-07 7.57E-07 3.82E-07
3.34E-05 1.44E-04
0.1167 0.0000 0.5000 1 4.09630E-04 kpt; spin; max resid(k); each band:
3.82E-07 9.70E-07 5.97E-07 8.78E-07 5.05E-07 9.15E-07 3.76E-07 5.22E-07
8.54E-07 7.97E-07 2.02E-07 1.81E-07 2.44E-07 9.70E-07 8.97E-07 2.05E-07
2.28E-07 2.31E-07 2.60E-07 2.26E-07 3.04E-07 7.10E-07 7.84E-07 5.31E-07
6.43E-07 9.67E-07 2.91E-07 3.13E-07 3.15E-07 2.96E-07 3.15E-07 2.45E-07
2.85E-07 2.80E-07 3.48E-07 5.30E-07 5.31E-07 3.82E-07 5.25E-07 5.65E-07
4.95E-07 6.39E-07 7.55E-07 3.50E-07 6.85E-07 6.40E-07 4.83E-07 3.99E-07
1.48E-05 4.10E-04
0.1333 0.0000 0.5000 1 4.00099E-04 kpt; spin; max resid(k); each band:
4.77E-07 4.70E-07 4.01E-07 5.33E-07 3.77E-07 5.02E-07 4.71E-07 5.92E-07
9.87E-07 5.14E-07 3.00E-07 2.43E-07 9.06E-07 2.39E-07 2.55E-07 3.88E-07
4.43E-07 2.44E-07 2.32E-07 6.33E-07 5.70E-07 7.00E-07 4.11E-07 7.00E-07
3.59E-07 2.60E-07 4.66E-07 7.81E-07 3.35E-07 4.96E-07 6.88E-07 2.17E-07
3.72E-07 3.11E-07 5.74E-07 5.45E-07 2.27E-07 3.63E-07 5.21E-07 7.49E-07
5.83E-07 3.16E-07 3.73E-07 3.54E-07 5.21E-07 6.63E-07 7.72E-07 8.29E-07
8.71E-06 4.00E-04
0.1500 0.0000 0.5000 1 4.60927E-04 kpt; spin; max resid(k); each band:
4.48E-07 5.89E-07 5.38E-07 3.09E-07 4.63E-07 5.19E-07 8.49E-07 8.23E-07
4.79E-07 6.09E-07 4.72E-07 7.51E-07 5.22E-07 7.32E-07 2.34E-07 6.94E-07
2.13E-07 1.87E-07 8.48E-07 4.27E-07 8.81E-07 5.90E-07 7.50E-07 6.94E-07
8.38E-07 5.63E-07 4.75E-07 3.48E-07 7.31E-07 2.42E-07 3.35E-07 3.09E-07
2.76E-07 4.57E-07 3.70E-07 3.83E-07 6.54E-07 4.41E-07 6.57E-07 7.79E-07
4.66E-07 3.54E-07 7.92E-07 5.79E-07 6.53E-07 6.05E-07 4.93E-07 3.97E-07
3.21E-05 4.61E-04
0.1667 0.0000 0.5000 1 3.88673E-04 kpt; spin; max resid(k); each band:
7.17E-07 3.55E-07 3.73E-07 6.35E-07 6.32E-07 8.43E-07 8.67E-07 7.56E-07
4.07E-07 7.20E-07 3.37E-07 9.90E-07 5.84E-07 8.19E-07 3.49E-07 7.60E-07
3.52E-07 2.96E-07 2.72E-07 3.69E-07 5.31E-07 2.92E-07 2.00E-07 8.18E-07
3.06E-07 9.52E-07 4.97E-07 3.73E-07 4.65E-07 3.09E-07 2.12E-07 3.28E-07
1.73E-07 3.03E-07 2.42E-07 3.37E-07 7.16E-07 4.26E-07 5.02E-07 6.75E-07
7.65E-07 9.77E-07 7.47E-07 8.16E-07 5.55E-07 9.65E-07 5.92E-07 7.27E-07
1.68E-04 3.89E-04
0.1833 0.0000 0.5000 1 1.88547E-04 kpt; spin; max resid(k); each band:
2.80E-07 3.65E-07 4.69E-07 3.80E-07 4.63E-07 5.58E-07 4.20E-07 3.91E-07
3.84E-07 3.62E-07 3.15E-07 7.45E-07 8.74E-07 2.53E-07 2.96E-07 8.31E-07
2.17E-07 3.06E-07 7.81E-07 2.12E-07 6.79E-07 4.29E-07 5.60E-07 4.49E-07
5.69E-07 9.10E-07 2.22E-07 9.62E-07 2.78E-07 1.94E-07 3.78E-07 2.65E-07
3.28E-07 3.24E-07 2.27E-07 7.38E-07 2.50E-07 5.05E-07 3.17E-07 3.63E-07
5.43E-07 9.91E-07 5.91E-07 3.86E-07 8.33E-07 5.92E-07 8.48E-07 4.60E-07
7.92E-05 1.89E-04
0.2000 0.0000 0.5000 1 3.95317E-05 kpt; spin; max resid(k); each band:
8.40E-07 4.26E-07 4.55E-07 4.26E-07 6.70E-07 8.59E-07 9.61E-07 7.25E-07
4.56E-07 6.82E-07 3.23E-07 1.98E-07 5.86E-07 7.77E-07 2.86E-07 7.04E-07
3.80E-07 3.16E-07 2.58E-07 3.34E-07 5.74E-07 2.60E-07 2.12E-07 8.60E-07
9.76E-07 3.01E-07 6.13E-07 2.91E-07 2.77E-07 7.39E-07 2.63E-07 2.37E-07
4.50E-07 1.80E-07 2.17E-07 2.25E-07 6.46E-07 5.90E-07 6.32E-07 7.17E-07
5.01E-07 9.12E-07 1.65E-07 6.60E-07 9.25E-07 5.25E-07 5.15E-07 5.56E-07
2.93E-05 3.95E-05
0.2167 0.0000 0.5000 1 1.76934E-04 kpt; spin; max resid(k); each band:
9.70E-07 7.37E-07 4.63E-07 6.59E-07 7.35E-07 3.04E-07 7.96E-07 3.34E-07
6.68E-07 2.74E-07 2.79E-07 3.86E-07 8.16E-07 1.98E-07 3.69E-07 3.27E-07
8.87E-07 3.51E-07 9.85E-07 2.59E-07 3.97E-07 5.38E-07 8.95E-07 5.22E-07
6.47E-07 8.68E-07 2.74E-07 2.34E-07 3.69E-07 2.44E-07 3.50E-07 9.04E-07
5.24E-07 3.85E-07 1.96E-07 3.90E-07 3.03E-07 3.82E-07 4.60E-07 5.65E-07
9.12E-07 6.53E-07 9.18E-07 5.07E-07 2.17E-07 9.81E-07 5.65E-07 2.61E-07
3.32E-05 1.77E-04
0.2333 0.0000 0.5000 1 8.89992E-04 kpt; spin; max resid(k); each band:
4.16E-07 5.17E-07 8.56E-07 3.53E-07 6.79E-07 6.44E-07 4.61E-07 3.76E-07
5.23E-07 4.95E-07 3.41E-07 2.66E-07 3.54E-07 2.57E-07 5.01E-07 3.52E-07
4.32E-07 7.73E-07 2.12E-07 2.94E-07 4.73E-07 4.72E-07 5.07E-07 5.03E-07
3.16E-07 8.62E-07 1.89E-07 2.56E-07 4.98E-07 2.06E-07 3.57E-07 3.83E-07
3.54E-07 7.73E-07 2.60E-07 3.40E-07 3.31E-07 3.22E-07 9.17E-07 5.95E-07
7.65E-07 6.97E-07 4.20E-07 8.32E-07 3.65E-07 7.84E-07 8.95E-07 9.88E-07
4.61E-05 8.90E-04
0.2500 0.0000 0.5000 1 1.71015E-05 kpt; spin; max resid(k); each band:
4.24E-07 8.59E-07 9.72E-07 3.83E-07 7.24E-07 5.28E-07 8.62E-07 6.38E-07
8.69E-07 5.78E-07 5.79E-07 2.03E-07 4.57E-07 2.25E-07 3.32E-07 4.18E-07
3.33E-07 3.08E-07 3.09E-07 2.27E-07 4.41E-07 5.41E-07 4.72E-07 5.39E-07
2.85E-07 7.99E-07 2.48E-07 3.76E-07 2.68E-07 9.16E-07 2.27E-07 3.02E-07
1.65E-07 8.15E-07 1.86E-07 3.25E-07 2.27E-07 3.11E-07 7.00E-07 6.21E-07
9.97E-07 6.80E-07 3.00E-07 5.51E-07 6.67E-07 7.56E-07 8.99E-07 4.71E-07
1.69E-05 1.71E-05
prteigrs : about to open file tz2_2_MPI4o_DS23_EIG
Eigenvalues ( eV ) for nkpt= 33 k points:
kpt# 1, nband= 50, wtk= 1.00000, kpt= 0.1667 0.1667 0.5000 (reduced coord)
-32.12629 -32.12529 -31.95397 -31.95253 -30.93498 -30.93310 -30.78694 -30.78517
-30.67487 -30.67376 -19.81571 -19.81505 -19.77773 -19.77642 -17.09053 -17.08964
-17.05289 -17.05140 -17.02476 -17.02275 -8.33109 -8.32671 -7.82948 -7.81657
-4.99838 -4.98991 0.49385 0.54796 0.78000 0.93172 1.13149 1.51386
2.32289 2.37574 2.78244 2.82115 4.01390 4.03963 5.68564 5.77882
7.38828 7.50364 7.64743 7.80633 9.74722 9.76112 10.67600 10.67905
11.85852 11.93157
kpt# 2, nband= 50, wtk= 1.00000, kpt= 0.1569 0.1569 0.5000 (reduced coord)
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12.02021 12.05775
kpt# 31, nband= 50, wtk= 1.00000, kpt= 0.2167 0.0000 0.5000 (reduced coord)
-31.87782 -31.87628 -31.65726 -31.65677 -30.70724 -30.70542 -30.63463 -30.63340
-30.25221 -30.25156 -19.74948 -19.74910 -19.68125 -19.68058 -17.02598 -17.02530
-17.00480 -17.00411 -16.93375 -16.93334 -8.55024 -8.54841 -8.04052 -8.03210
-4.66590 -4.65714 0.66677 0.85412 1.14106 1.19564 2.14216 2.20349
2.60188 2.60994 2.85640 2.87527 3.46130 3.48444 5.97996 5.98019
7.33937 7.37305 7.64917 7.69294 9.52312 9.53059 10.73675 10.77287
11.96321 11.98199
kpt# 32, nband= 50, wtk= 1.00000, kpt= 0.2333 0.0000 0.5000 (reduced coord)
-31.96018 -31.95853 -31.65456 -31.65249 -30.79449 -30.79312 -30.64656 -30.64362
-30.28656 -30.28555 -19.77469 -19.77427 -19.68047 -19.67996 -17.04712 -17.04558
-17.01293 -17.01196 -16.93613 -16.93585 -8.50180 -8.49947 -7.99714 -7.98777
-4.73877 -4.73031 0.60530 0.83356 0.99320 1.08886 2.10716 2.17914
2.54293 2.55026 2.83068 2.84238 3.36634 3.38942 6.03441 6.05612
7.39098 7.41144 7.65942 7.71139 9.47002 9.47640 10.89237 10.94272
11.86126 11.91293
kpt# 33, nband= 50, wtk= 1.00000, kpt= 0.2500 0.0000 0.5000 (reduced coord)
-31.91418 -31.91230 -31.70407 -31.70258 -30.74729 -30.74670 -30.64503 -30.64422
-30.32370 -30.32294 -19.75956 -19.75881 -19.69449 -19.69419 -17.03515 -17.03406
-17.01126 -17.01119 -16.94713 -16.94699 -8.45197 -8.44911 -7.95055 -7.94023
-4.81571 -4.80770 0.50589 0.70779 0.95550 1.02548 2.06966 2.15176
2.49169 2.49760 2.81080 2.81586 3.27642 3.29931 6.08007 6.12205
7.40944 7.41370 7.67653 7.72319 9.42360 9.42867 11.04879 11.12282
11.74671 11.80327
Total charge density [el/Bohr^3]
) Maximum= 1.2338E+00 at reduced coord. 0.7667 0.4000 0.3111
)Next maximum= 1.2338E+00 at reduced coord. 0.6333 0.4000 0.3111
) Minimum= 1.5337E-03 at reduced coord. 0.6667 0.3333 0.2667
)Next minimum= 1.7777E-03 at reduced coord. 0.0000 0.0000 0.4889
Integrated= 3.8000E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
These variables are accessible in NetCDF format (tz2_2_MPI4o_OUT.nc)
acell11 8.3956000000E+00 8.3956000000E+00 1.3762700000E+01 Bohr
acell12 8.3956000000E+00 8.3956000000E+00 1.3762700000E+01 Bohr
acell13 8.3956000000E+00 8.3956000000E+00 1.3762700000E+01 Bohr
acell21 8.0007000000E+00 8.0007000000E+00 1.2358000000E+01 Bohr
acell22 8.0007000000E+00 8.0007000000E+00 1.2358000000E+01 Bohr
acell23 8.0007000000E+00 8.0007000000E+00 1.2358000000E+01 Bohr
amu 2.08980370E+02 1.27600000E+02 1.26904470E+02
autoparal 1
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
enunit 1
etotal11 -1.9609999812E+02
etotal21 -1.9610291395E+02
fcart11 -0.0000000000E+00 -0.0000000000E+00 3.4562079594E-03
-0.0000000000E+00 -0.0000000000E+00 -3.8377424105E-03
-0.0000000000E+00 -0.0000000000E+00 3.8153445103E-04
fcart21 -0.0000000000E+00 -0.0000000000E+00 4.6078835075E-04
-0.0000000000E+00 -0.0000000000E+00 -1.0185095909E-03
-0.0000000000E+00 -0.0000000000E+00 5.5772124012E-04
- fftalg 512
getden11 0
getden12 -1
getden13 -2
getden21 0
getden22 -1
getden23 -2
iatsph13 1 2 3
iatsph23 1 2 3
iscf11 7
iscf12 -2
iscf13 -2
iscf21 7
iscf22 -2
iscf23 -2
istwfk12 1 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 0
0 0 0 0 0 0 1 0 0 0
0 0 0 0 0 1 0 0 0 0
istwfk13 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
istwfk22 1 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 0
0 0 0 0 1 0 0 0 0 0
0 0 0 1 0 0 0 0 0 0
istwfk23 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
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 11 12 13 21 22 23
kpt11 0.00000000E+00 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-1.66666667E-01 0.00000000E+00 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
5.00000000E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.66666667E-01 0.00000000E+00 2.50000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
1.66666667E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 1.66666667E-01 2.50000000E-01
5.00000000E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 3.33333333E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 4.16666667E-01
1.66666667E-01 0.00000000E+00 4.16666667E-01
3.33333333E-01 0.00000000E+00 4.16666667E-01
5.00000000E-01 0.00000000E+00 4.16666667E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
1.66666667E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 1.66666667E-01 4.16666667E-01
5.00000000E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 3.33333333E-01 4.16666667E-01
kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00
4.44444444E-01 0.00000000E+00 0.00000000E+00
3.88888889E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.77777778E-01 0.00000000E+00 0.00000000E+00
2.22222222E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
1.11111111E-01 0.00000000E+00 0.00000000E+00
5.55555556E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3.03030303E-02 3.03030303E-02 0.00000000E+00
6.06060606E-02 6.06060606E-02 0.00000000E+00
9.09090909E-02 9.09090909E-02 0.00000000E+00
1.21212121E-01 1.21212121E-01 0.00000000E+00
1.51515152E-01 1.51515152E-01 0.00000000E+00
1.81818182E-01 1.81818182E-01 0.00000000E+00
2.12121212E-01 2.12121212E-01 0.00000000E+00
2.42424242E-01 2.42424242E-01 0.00000000E+00
2.72727273E-01 2.72727273E-01 0.00000000E+00
3.03030303E-01 3.03030303E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 3.00000000E-01
3.33333333E-01 3.33333333E-01 4.00000000E-01
3.33333333E-01 3.33333333E-01 5.00000000E-01
3.03030303E-01 3.03030303E-01 5.00000000E-01
2.72727273E-01 2.72727273E-01 5.00000000E-01
2.42424242E-01 2.42424242E-01 5.00000000E-01
2.12121212E-01 2.12121212E-01 5.00000000E-01
1.81818182E-01 1.81818182E-01 5.00000000E-01
1.51515152E-01 1.51515152E-01 5.00000000E-01
1.21212121E-01 1.21212121E-01 5.00000000E-01
9.09090909E-02 9.09090909E-02 5.00000000E-01
6.06060606E-02 6.06060606E-02 5.00000000E-01
3.03030303E-02 3.03030303E-02 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.55555556E-02 0.00000000E+00 5.00000000E-01
1.11111111E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
2.22222222E-01 0.00000000E+00 5.00000000E-01
2.77777778E-01 0.00000000E+00 5.00000000E-01
3.33333333E-01 0.00000000E+00 5.00000000E-01
3.88888889E-01 0.00000000E+00 5.00000000E-01
4.44444444E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.45454545E-01 0.00000000E+00 4.54545455E-01
5.90909091E-01 0.00000000E+00 4.09090909E-01
6.36363636E-01 0.00000000E+00 3.63636364E-01
6.81818182E-01 0.00000000E+00 3.18181818E-01
kpt13 1.66666667E-01 1.66666667E-01 5.00000000E-01
1.56862745E-01 1.56862745E-01 5.00000000E-01
1.47058824E-01 1.47058824E-01 5.00000000E-01
1.37254902E-01 1.37254902E-01 5.00000000E-01
1.27450980E-01 1.27450980E-01 5.00000000E-01
1.17647059E-01 1.17647059E-01 5.00000000E-01
1.07843137E-01 1.07843137E-01 5.00000000E-01
9.80392157E-02 9.80392157E-02 5.00000000E-01
8.82352941E-02 8.82352941E-02 5.00000000E-01
7.84313725E-02 7.84313725E-02 5.00000000E-01
6.86274510E-02 6.86274510E-02 5.00000000E-01
5.88235294E-02 5.88235294E-02 5.00000000E-01
4.90196078E-02 4.90196078E-02 5.00000000E-01
3.92156863E-02 3.92156863E-02 5.00000000E-01
2.94117647E-02 2.94117647E-02 5.00000000E-01
1.96078431E-02 1.96078431E-02 5.00000000E-01
9.80392157E-03 9.80392157E-03 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
1.66666667E-02 0.00000000E+00 5.00000000E-01
3.33333333E-02 0.00000000E+00 5.00000000E-01
5.00000000E-02 0.00000000E+00 5.00000000E-01
6.66666667E-02 0.00000000E+00 5.00000000E-01
8.33333333E-02 0.00000000E+00 5.00000000E-01
1.00000000E-01 0.00000000E+00 5.00000000E-01
1.16666667E-01 0.00000000E+00 5.00000000E-01
1.33333333E-01 0.00000000E+00 5.00000000E-01
1.50000000E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
1.83333333E-01 0.00000000E+00 5.00000000E-01
2.00000000E-01 0.00000000E+00 5.00000000E-01
2.16666667E-01 0.00000000E+00 5.00000000E-01
2.33333333E-01 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt21 0.00000000E+00 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
-3.33333333E-01 0.00000000E+00 8.33333333E-02
-1.66666667E-01 0.00000000E+00 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
5.00000000E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.66666667E-01 0.00000000E+00 2.50000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
-1.66666667E-01 0.00000000E+00 2.50000000E-01
1.66666667E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 1.66666667E-01 2.50000000E-01
5.00000000E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 3.33333333E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 4.16666667E-01
1.66666667E-01 0.00000000E+00 4.16666667E-01
3.33333333E-01 0.00000000E+00 4.16666667E-01
5.00000000E-01 0.00000000E+00 4.16666667E-01
-3.33333333E-01 0.00000000E+00 4.16666667E-01
-1.66666667E-01 0.00000000E+00 4.16666667E-01
1.66666667E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 1.66666667E-01 4.16666667E-01
5.00000000E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 3.33333333E-01 4.16666667E-01
kpt22 5.00000000E-01 0.00000000E+00 0.00000000E+00
4.44444444E-01 0.00000000E+00 0.00000000E+00
3.88888889E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.77777778E-01 0.00000000E+00 0.00000000E+00
2.22222222E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
1.11111111E-01 0.00000000E+00 0.00000000E+00
5.55555556E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-02 3.33333333E-02 0.00000000E+00
6.66666667E-02 6.66666667E-02 0.00000000E+00
1.00000000E-01 1.00000000E-01 0.00000000E+00
1.33333333E-01 1.33333333E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
2.33333333E-01 2.33333333E-01 0.00000000E+00
2.66666667E-01 2.66666667E-01 0.00000000E+00
3.00000000E-01 3.00000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 3.00000000E-01
3.33333333E-01 3.33333333E-01 4.00000000E-01
3.33333333E-01 3.33333333E-01 5.00000000E-01
3.00000000E-01 3.00000000E-01 5.00000000E-01
2.66666667E-01 2.66666667E-01 5.00000000E-01
2.33333333E-01 2.33333333E-01 5.00000000E-01
2.00000000E-01 2.00000000E-01 5.00000000E-01
1.66666667E-01 1.66666667E-01 5.00000000E-01
1.33333333E-01 1.33333333E-01 5.00000000E-01
1.00000000E-01 1.00000000E-01 5.00000000E-01
6.66666667E-02 6.66666667E-02 5.00000000E-01
3.33333333E-02 3.33333333E-02 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.55555556E-02 0.00000000E+00 5.00000000E-01
1.11111111E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
2.22222222E-01 0.00000000E+00 5.00000000E-01
2.77777778E-01 0.00000000E+00 5.00000000E-01
3.33333333E-01 0.00000000E+00 5.00000000E-01
3.88888889E-01 0.00000000E+00 5.00000000E-01
4.44444444E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.50000000E-01 0.00000000E+00 4.50000000E-01
6.00000000E-01 0.00000000E+00 4.00000000E-01
6.50000000E-01 0.00000000E+00 3.50000000E-01
7.00000000E-01 0.00000000E+00 3.00000000E-01
7.50000000E-01 0.00000000E+00 2.50000000E-01
8.00000000E-01 0.00000000E+00 2.00000000E-01
kpt23 1.66666667E-01 1.66666667E-01 5.00000000E-01
1.56862745E-01 1.56862745E-01 5.00000000E-01
1.47058824E-01 1.47058824E-01 5.00000000E-01
1.37254902E-01 1.37254902E-01 5.00000000E-01
1.27450980E-01 1.27450980E-01 5.00000000E-01
1.17647059E-01 1.17647059E-01 5.00000000E-01
1.07843137E-01 1.07843137E-01 5.00000000E-01
9.80392157E-02 9.80392157E-02 5.00000000E-01
8.82352941E-02 8.82352941E-02 5.00000000E-01
7.84313725E-02 7.84313725E-02 5.00000000E-01
6.86274510E-02 6.86274510E-02 5.00000000E-01
5.88235294E-02 5.88235294E-02 5.00000000E-01
4.90196078E-02 4.90196078E-02 5.00000000E-01
3.92156863E-02 3.92156863E-02 5.00000000E-01
2.94117647E-02 2.94117647E-02 5.00000000E-01
1.96078431E-02 1.96078431E-02 5.00000000E-01
9.80392157E-03 9.80392157E-03 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
1.66666667E-02 0.00000000E+00 5.00000000E-01
3.33333333E-02 0.00000000E+00 5.00000000E-01
5.00000000E-02 0.00000000E+00 5.00000000E-01
6.66666667E-02 0.00000000E+00 5.00000000E-01
8.33333333E-02 0.00000000E+00 5.00000000E-01
1.00000000E-01 0.00000000E+00 5.00000000E-01
1.16666667E-01 0.00000000E+00 5.00000000E-01
1.33333333E-01 0.00000000E+00 5.00000000E-01
1.50000000E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
1.83333333E-01 0.00000000E+00 5.00000000E-01
2.00000000E-01 0.00000000E+00 5.00000000E-01
2.16666667E-01 0.00000000E+00 5.00000000E-01
2.33333333E-01 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt11 1
kptopt12 -7
kptopt13 -2
kptopt21 1
kptopt22 -7
kptopt23 -2
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen11 5.03736000E+01
kptrlen12 3.00000000E+01
kptrlen13 3.00000000E+01
kptrlen21 4.80042000E+01
kptrlen22 3.00000000E+01
kptrlen23 3.00000000E+01
P mkmem11 8
P mkmem12 16
P mkmem13 9
P mkmem21 8
P mkmem22 15
P mkmem23 9
natom 3
natsph13 3
natsph23 3
nband11 40
nband12 50
nband13 50
nband21 40
nband22 50
nband23 50
nbdbuf 2
ndtset 6
ndivsm11 0
ndivsm12 5
ndivsm13 15
ndivsm21 0
ndivsm22 5
ndivsm23 15
ngfft11 30 30 48
ngfft12 30 30 48
ngfft13 30 30 48
ngfft21 30 30 45
ngfft22 30 30 45
ngfft23 30 30 45
nkpt11 30
nkpt12 62
nkpt13 33
nkpt21 30
nkpt22 59
nkpt23 33
- np_spkpt 4
nspinor 2
nsym 6
ntypat 3
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000
prtdos11 0
prtdos12 0
prtdos13 3
prtdos21 0
prtdos22 0
prtdos23 3
prtwf 0
ratsph11 2.00000000E+00 2.00000000E+00 2.00000000E+00 Bohr
ratsph12 2.00000000E+00 2.00000000E+00 2.00000000E+00 Bohr
ratsph13 2.50000000E+00 1.90000000E+00 2.15000000E+00 Bohr
ratsph21 2.00000000E+00 2.00000000E+00 2.00000000E+00 Bohr
ratsph22 2.00000000E+00 2.00000000E+00 2.00000000E+00 Bohr
ratsph23 2.50000000E+00 1.90000000E+00 2.15000000E+00 Bohr
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk11 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk12 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk13 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk21 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk22 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk23 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 156
strten11 1.2011274149E-02 1.2011274149E-02 1.2004840673E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 1.4525362552E-02 1.4525362552E-02 1.4524412465E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1
tolvrs11 1.00000000E-10
tolvrs12 0.00000000E+00
tolvrs13 0.00000000E+00
tolvrs21 1.00000000E-10
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolwfr11 0.00000000E+00
tolwfr12 1.00000000E-06
tolwfr13 1.00000000E-06
tolwfr21 0.00000000E+00
tolwfr22 1.00000000E-06
tolwfr23 1.00000000E-06
typat 1 2 3
wtk11 0.00926 0.02778 0.02778 0.02778 0.02778 0.02778
0.05556 0.05556 0.05556 0.01852 0.00926 0.02778
0.02778 0.02778 0.02778 0.02778 0.05556 0.05556
0.05556 0.01852 0.00926 0.02778 0.02778 0.02778
0.02778 0.02778 0.05556 0.05556 0.05556 0.01852
wtk12 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk13 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000
wtk21 0.00926 0.02778 0.02778 0.02778 0.02778 0.02778
0.05556 0.05556 0.05556 0.01852 0.00926 0.02778
0.02778 0.02778 0.02778 0.02778 0.05556 0.05556
0.05556 0.01852 0.00926 0.02778 0.02778 0.02778
0.02778 0.02778 0.05556 0.05556 0.05556 0.01852
wtk22 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk23 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 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.
xangst11 0.0000000000E+00 0.0000000000E+00 1.4223517700E-02
1.2825143907E+00 2.2213800862E+00 1.7250803723E+00
-1.2825143907E+00 2.2213800862E+00 5.1794506373E+00
xangst12 0.0000000000E+00 0.0000000000E+00 1.4223517700E-02
1.2825143907E+00 2.2213800862E+00 1.7250803723E+00
-1.2825143907E+00 2.2213800862E+00 5.1794506373E+00
xangst13 0.0000000000E+00 0.0000000000E+00 1.4223517700E-02
1.2825143907E+00 2.2213800862E+00 1.7250803723E+00
-1.2825143907E+00 2.2213800862E+00 5.1794506373E+00
xangst21 0.0000000000E+00 0.0000000000E+00 2.7374648157E-02
1.2221893475E+00 2.1168940464E+00 1.7803134473E+00
-1.2221893475E+00 2.1168940464E+00 4.4049117907E+00
xangst22 0.0000000000E+00 0.0000000000E+00 2.7374648157E-02
1.2221893475E+00 2.1168940464E+00 1.7803134473E+00
-1.2221893475E+00 2.1168940464E+00 4.4049117907E+00
xangst23 0.0000000000E+00 0.0000000000E+00 2.7374648157E-02
1.2221893475E+00 2.1168940464E+00 1.7803134473E+00
-1.2221893475E+00 2.1168940464E+00 4.4049117907E+00
xcart11 0.0000000000E+00 0.0000000000E+00 2.6878553100E-02
2.4236009600E+00 4.1978000000E+00 3.2599294609E+00
-2.4236009600E+00 4.1978000000E+00 9.7877432233E+00
xcart12 0.0000000000E+00 0.0000000000E+00 2.6878553100E-02
2.4236009600E+00 4.1978000000E+00 3.2599294609E+00
-2.4236009600E+00 4.1978000000E+00 9.7877432233E+00
xcart13 0.0000000000E+00 0.0000000000E+00 2.6878553100E-02
2.4236009600E+00 4.1978000000E+00 3.2599294609E+00
-2.4236009600E+00 4.1978000000E+00 9.7877432233E+00
xcart21 0.0000000000E+00 0.0000000000E+00 5.1730588000E-02
2.3096031493E+00 4.0003500000E+00 3.3643048460E+00
-2.3096031493E+00 4.0003500000E+00 8.3240769240E+00
xcart22 0.0000000000E+00 0.0000000000E+00 5.1730588000E-02
2.3096031493E+00 4.0003500000E+00 3.3643048460E+00
-2.3096031493E+00 4.0003500000E+00 8.3240769240E+00
xcart23 0.0000000000E+00 0.0000000000E+00 5.1730588000E-02
2.3096031493E+00 4.0003500000E+00 3.3643048460E+00
-2.3096031493E+00 4.0003500000E+00 8.3240769240E+00
xred11 0.0000000000E+00 0.0000000000E+00 1.9530000000E-03
6.6666666667E-01 3.3333333333E-01 2.3686700000E-01
3.3333333333E-01 6.6666666667E-01 7.1117900000E-01
xred12 0.0000000000E+00 0.0000000000E+00 1.9530000000E-03
6.6666666667E-01 3.3333333333E-01 2.3686700000E-01
3.3333333333E-01 6.6666666667E-01 7.1117900000E-01
xred13 0.0000000000E+00 0.0000000000E+00 1.9530000000E-03
6.6666666667E-01 3.3333333333E-01 2.3686700000E-01
3.3333333333E-01 6.6666666667E-01 7.1117900000E-01
xred21 0.0000000000E+00 0.0000000000E+00 4.1860000000E-03
6.6666666667E-01 3.3333333333E-01 2.7223700000E-01
3.3333333333E-01 6.6666666667E-01 6.7357800000E-01
xred22 0.0000000000E+00 0.0000000000E+00 4.1860000000E-03
6.6666666667E-01 3.3333333333E-01 2.7223700000E-01
3.3333333333E-01 6.6666666667E-01 6.7357800000E-01
xred23 0.0000000000E+00 0.0000000000E+00 4.1860000000E-03
6.6666666667E-01 3.3333333333E-01 2.7223700000E-01
3.3333333333E-01 6.6666666667E-01 6.7357800000E-01
znucl 83.00000 52.00000 53.00000
================================================================================
================================================================================
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] 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
-
- [2] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [3] 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
-
- [4] 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
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
Proc. 0 individual time (sec): cpu= 635.5 wall= 639.7
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
--- !FinalSummary
program: abinit
version: 9.7.5
start_datetime: Mon Jul 04 15:42:39 2022
end_datetime: Mon Jul 04 15:53:19 2022
overall_cpu_time: 2546.5
overall_wall_time: 2555.8
exit_requested_by_user: no
timelimit: 0
pseudos:
Bi : cad5f017ceb3213dcf4efd820eba718e
Te : 198fb7fcceace28ae22a5dd5a5087a3e
I : a66b3a144f87731d94d6a5febf7323e3
usepaw: 0
mpi_procs: 4
omp_threads: 1
num_warnings: 0
num_comments: 0
...
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