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ddb.log
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ABINIT 10.3.4.3
-instrng: 78 lines of input have been read from file ddb.abi
--- !COMMENT
src_file: m_dtfil.F90
src_line: 1503
message: |
Output file: ddb.abo already exists.
...
--- !COMMENT
src_file: m_dtfil.F90
src_line: 1527
message: |
Renaming old: ddb.abo to: ddb.abo0001
...
.Version 10.3.4.3 of ABINIT, released Nov 2024.
.(MPI version, prepared for a aarch64_darwin23.6.0_gnu14.2 computer)
.Copyright (C) 1998-2024 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 23 Jan 2025.
- ( at 10h42 )
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 10.3.4.3
Build target : aarch64_darwin23.6.0_gnu14.2
Build date : 20250121
=== Compiler Suite ===
C compiler : llvm16.0
C++ compiler : llvm16.0
Fortran compiler : gnu14.2
CFLAGS : -g -O2 -mtune=native -mcpu=native
CXXFLAGS : -g -O2 -mtune=native -mcpu=native
FCFLAGS : -g -ffree-line-length-none -fallow-argument-mismatch -I/Users/giantomassi/git_repos/abinit/_build/fallbacks/install_fb/gnu/14.2/netcdf4/4.9.0/include -I/Users/giantomassi/git_repos/abinit/_build/fallbacks/install_fb/gnu/14.2/hdf5/1.10.9/include -I/Users/giantomassi/git_repos/abinit/_build/fallbacks/install_fb/gnu/14.2/netcdf4_fortran/4.6.0/include -I/Users/giantomassi/git_repos/abinit/_build/fallbacks/install_fb/gnu/14.2/netcdf4_fortran/4.6.0/include -I/Users/giantomassi/CODES/wannier90-3.1.0/_build/include
FC_LDFLAGS :
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : _
=== Multicore ===
Parallel build : /Users/giantomassi/local/
Parallel I/O :
openMP support :
GPU support :
=== Connectors / Fallbacks ===
LINALG flavor : netlib+openblas
FFT flavor : fftw3
HDF5 : yes
NetCDF : yes
NetCDF Fortran : yes
LibXC : yes
Wannier90 : yes
=== Experimental features ===
Exports : @enable_exports@
GW double-precision : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -march=native
Optimizations for 43_ptgroups:
-O0
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_LLVM CXX_LLVM FC_GNU
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_FFTW3 HAVE_FORTRAN2003
HAVE_GW_DPC HAVE_HDF5 HAVE_HDF5_MPI
HAVE_LIBPAW_ABINIT HAVE_LIBTETRA_ABINIT HAVE_LIBXC
HAVE_LINALG_AXPBY HAVE_LINALG_GEMMT HAVE_LINALG_OPENBLAS_T...
HAVE_LINALG_SCALAPACK HAVE_MEM_PROFILING HAVE_MPI
HAVE_MPI2 HAVE_MPI2_INPLACE 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_NETCDF_FORTRAN_MPI HAVE_NETCDF_MPI
HAVE_TIMER_ABINIT HAVE_WANNIER90
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> ddb.abi
- output file -> ddb.abo
- root for input files -> ddbi
- root for output files -> ddbo
abinit : after writing the name of files
Netcdf library supports MPI-IO
-instrng: 78 lines of input have been read from file ddb.abi
For atom type 1, psp file is C.psp8
read the values zionpsp= 4.0 , pspcod= 8 , lmax= 1
inpspheads: deduce mpsang = 2, n1xccc = 2501.
=======================================================
invars1m : enter jdtset= 1
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
--- !COMMENT
src_file: m_symfind.F90
src_line: 830
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 cF (face-centered cubic)
symspgr: spgroup= 227 Fd -3 m (=Oh^7)
symspgr: optical characteristics = isotropic
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
=======================================================
invars1m : enter jdtset= 2
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
symlatt: the Bravais lattice is cF (face-centered cubic)
symspgr: spgroup= 227 Fd -3 m (=Oh^7)
symspgr: optical characteristics = isotropic
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
=======================================================
invars1m : enter jdtset= 3
xred is defined in input file
ingeo: takes atomic coordinates from input array xred
symlatt: the Bravais lattice is cF (face-centered cubic)
symspgr: spgroup= 227 Fd -3 m (=Oh^7)
symspgr: optical characteristics = isotropic
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
For input ecut= 4.500000E+01 best grid ngfft= 30 30 30
max ecut= 4.883263E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 30
Augmented FFT divisions ................... 31 31 30
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 1124
getmpw: optimal value of mpw= 1124
For input ecut= 4.500000E+01 best grid ngfft= 30 30 30
max ecut= 4.883263E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 30
Augmented FFT divisions ................... 31 31 30
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 1124
getmpw: optimal value of mpw= 1124
For input ecut= 4.500000E+01 best grid ngfft= 30 30 30
max ecut= 4.883263E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 30 30
Augmented FFT divisions ................... 31 31 30
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 1124
getmpw: optimal value of mpw= 1124
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
getdim_nloc: deduce lmnmax = 8, lnmax = 4,
lmnmaxso= 8, lnmaxso= 4.
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 2
- mband = 8 mffmem = 1 mkmem = 128
- mkqmem = 128 mk1mem = 128 mpw = 1124
nfft = 27000 nkpt = 512
================================================================================
P This job should need less than 63.324 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 70.252 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
Biggest array : cg(disk), with 17.5645 MBytes.
memana : allocated an array of 17.565 Mbytes, for testing purposes.
memana: allocated 63.324Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
getdim_nloc: deduce lmnmax = 8, lnmax = 4,
lmnmaxso= 8, lnmaxso= 4.
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 2
- mband = 8 mffmem = 1 mkmem = 128
- mkqmem = 128 mk1mem = 128 mpw = 1124
nfft = 27000 nkpt = 512
================================================================================
P This job should need less than 64.794 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 70.252 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
Biggest array : cg(disk), with 17.5645 MBytes.
memana : allocated an array of 17.565 Mbytes, for testing purposes.
memana: allocated 64.794Mbytes, for testing purposes.
The job will continue.
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
getdim_nloc: deduce lmnmax = 8, lnmax = 4,
lmnmaxso= 8, lnmaxso= 4.
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 2
- mband = 8 mffmem = 1 mkmem = 128
- mkqmem = 128 mk1mem = 128 mpw = 1124
nfft = 27000 nkpt = 512
================================================================================
P This job should need less than 64.794 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 70.252 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
Biggest array : cg(disk), with 17.5645 MBytes.
memana : allocated an array of 17.565 Mbytes, for testing purposes.
memana: allocated 64.794Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
These variables are accessible in NetCDF format (ddbo_OUT.nc)
- iomode 3
acell 6.7510000000E+00 6.7510000000E+00 6.7510000000E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
ecut 4.50000000E+01 Hartree
- fftalg 312
istwfk 1 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 0 1 0 0 0 1 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 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt 3
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 3.81894230E+01
P mkmem 128
P mkqmem 128
P mk1mem 128
natom 2
nband 8
ndtset 3
ngfft 30 30 30
nkpt 512
nqpt 1
nstep 100
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver 1
prteig 0
prtpot 1
prtwf 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt3 5.00000000E-01 5.00000000E-01 0.00000000E+00
rfphon 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs 1.00000000E-18
typat 1 1
wtk 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9311883380E-01 8.9311883380E-01 8.9311883380E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6877500000E+00 1.6877500000E+00 1.6877500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
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 ................ 268435455
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 .................. 1.0000000000000002E-006
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 241
message: |
xgScalapack in auto mode
...
mkfilename: getwfk from: groundstateo_WFK.nc
getdim_nloc: deduce lmnmax = 8, lnmax = 4,
lmnmaxso= 8, lnmaxso= 4.
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= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.08343
- pspini: atom type 1 psp file is C.psp8
- pspatm: opening atomic psp file C.psp8
- C ONCVPSP-3.2.3.1 r_core= 1.20440 1.26326
- 6.00000 4.00000 170503 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
valence charge (before rescaling) integrates to: 3.9929454843644803
pspatm : epsatm= 4.31347020
--- l ekb(1:nproj) -->
0 6.481548 0.385504
1 -4.199961 -0.877517
pspatm: atomic psp has been read and splines computed
6.90155232E+01 ecore*ucvol(ha*bohr**3)
==== Info on pseudopotentials ====
Norm-conserving pseudopotentials
Number of pseudopotentials .. 1
Number of types of atoms .. 1
Scalar calculation (no spin-orbit term)
Nonlocal part applied using Legendre polynomials
Max number of non-local projectors over l and type 2
Highest angular momentum +1 ....... 2
Max number of (l,n) components .. 4
Max number of (l,m,n) components .. 4
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
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
About to read wavefunctions from: groundstateo_WFK.nc
wfk_read_my_kptbands: , wall: 0.02 [s] , cpu: 0.02 [s] <<< TIME
symatm: atom number 1 is reached starting at atom
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
symatm: atom number 2 is reached starting at atom
2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1
2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.08343
mkrho: echo density (plane-wave part only)
Total charge density [el/Bohr^3]
) Maximum= 2.9519E-01 at reduced coord. 0.2000 0.2000 0.4333
) Minimum= 1.3092E-02 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.0000E+00
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
==> Calculation of the frozen part of the second order derivatives, this can take some time...
==> Calculation of the frozen part of the second order derivative done
1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL
==> initialize data related to q vector <==
respfn : the norm of the phonon wavelength (as input) was small (<1.d-7).
q has been set exactly to (0 0 0)
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.08343
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
littlegroup_pert: found 2 symmetries that leave the perturbation invariant:
1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0
symatm: atom number 1 is reached starting at atom
1 1
symatm: atom number 2 is reached starting at atom
2 2
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 288 .
getmpw: optimal value of mpw= 1124
Memory required for psi0_k, psi0_kq, psi1_kq: 29.6 [Mb] <<< MEM
About to read wavefunctions from: groundstateo_WFK.nc
wfk_read_my_kptbands: , wall: 0.01 [s] , cpu: 0.01 [s] <<< TIME
getmpw: optimal value of mpw= 1124
qpt is Gamma, psi_k+q initialized from psi_k in memory
Initialisation of the first-order wave-functions :
ireadwf= 0
Initializing rhor1 from valence densities taken from pseudopotential files
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.08343
1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL
ITER STEP NUMBER 1
-ETOT 1 8.9980761518122 -3.618E+02 5.365E+00 1.124E+03
Simple mixing update:
residual square of the potential: 710.35034393229932
dfpt_scfcv: previous iteration took 1.10 [s]
ITER STEP NUMBER 2
ETOT 2 8.6235502215949 -3.745E-01 3.245E-01 6.340E+00
Pulay update with 1 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.951 0.495E-01
dfpt_scfcv: previous iteration took 1.23 [s]
ITER STEP NUMBER 3
ETOT 3 8.6213594420194 -2.191E-03 7.717E-03 1.534E-01
Pulay update with 2 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.07 -0.607E-01 -0.133E-01
dfpt_scfcv: previous iteration took 1.15 [s]
ITER STEP NUMBER 4
ETOT 4 8.6213348034131 -2.464E-05 1.257E-03 1.260E-03
Pulay update with 3 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.995 0.119E-01 -0.658E-02 -0.449E-03
dfpt_scfcv: previous iteration took 1.10 [s]
ITER STEP NUMBER 5
ETOT 5 8.6213346225806 -1.808E-07 5.468E-05 3.643E-04
Pulay update with 4 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.713 0.312 -0.241E-01 -0.664E-03 0.178E-03
dfpt_scfcv: previous iteration took 1.19 [s]
ITER STEP NUMBER 6
ETOT 6 8.6213344718303 -1.508E-07 9.040E-06 5.510E-05
Pulay update with 5 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.734 0.284 -0.813E-02 -0.102E-01 0.475E-03
dfpt_scfcv: previous iteration took 1.18 [s]
ITER STEP NUMBER 7
ETOT 7 8.6213344445988 -2.723E-08 5.800E-07 4.017E-08
Pulay update with 6 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.12 -0.824E-01 -0.387E-01 -0.967E-03 0.116E-02
dfpt_scfcv: previous iteration took 1.19 [s]
ITER STEP NUMBER 8
ETOT 8 8.6213344445920 -6.764E-12 1.019E-07 1.593E-10
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.07 -0.708E-01 0.333E-02 0.148E-02 -0.847E-04
dfpt_scfcv: previous iteration took 1.20 [s]
ITER STEP NUMBER 9
ETOT 9 8.6213344445916 -3.979E-13 6.228E-09 1.310E-12
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.09 -0.853E-01 -0.636E-03 0.137E-03 0.724E-04
dfpt_scfcv: previous iteration took 1.21 [s]
ITER STEP NUMBER 10
ETOT 10 8.6213344445922 5.684E-13 1.916E-09 8.634E-15
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.10 -0.108 0.467E-02 0.106E-03 0.897E-06
dfpt_scfcv: previous iteration took 1.14 [s]
ITER STEP NUMBER 11
ETOT 11 8.6213344445913 -9.095E-13 1.189E-10 2.774E-17
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.08 -0.879E-01 0.491E-02 -0.117E-03 -0.708E-05
dfpt_scfcv: previous iteration took 1.15 [s]
ITER STEP NUMBER 12
ETOT 12 8.6213344445922 9.095E-13 3.713E-11 1.644E-19
At SCF step 12 vres2 = 1.64E-19 < tolvrs= 1.00E-18 =>converged.
fftdatar_write: About to write data to: ddbo_DS1_DEN1 with iomode: IO_MODE_ETSF
- Creating HDf5 file with MPI-IO support: ddbo_DS1_DEN1.nc
input_len, strlen: 2845 2000000
- Opening HDf5 file with MPI-IO support: ddbo_DS1_DEN1.nc
IO operation , wall: 0.01 [s] , cpu: 0.01 [s] <<< TIME
fftdatar_write: About to write data to: ddbo_DS1_POT1 with iomode: IO_MODE_ETSF
- Creating HDf5 file with MPI-IO support: ddbo_DS1_POT1.nc
input_len, strlen: 2845 2000000
- Opening HDf5 file with MPI-IO support: ddbo_DS1_POT1.nc
IO operation , wall: 0.02 [s] , cpu: 0.01 [s] <<< TIME
- Opening HDf5 file with MPI-IO support: ddbo_DS1_POT1.nc
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.547E-15; max= 37.130E-12
0.0000 0.0000 0.0000 1 2.48963E-23 kpt; spin; max resid(k); each band:
3.60E-24 3.21E-25 4.58E-25 7.47E-25 1.99E-24 2.77E-24 9.66E-25 2.49E-23
0.1250 0.0000 0.0000 1 5.85042E-23 kpt; spin; max resid(k); each band:
2.66E-24 1.65E-24 1.07E-24 8.92E-25 3.69E-24 4.79E-24 2.47E-24 5.85E-23
0.2500 0.0000 0.0000 1 9.29763E-21 kpt; spin; max resid(k); each band:
6.98E-24 1.65E-24 2.10E-24 8.47E-25 7.35E-24 8.61E-24 1.63E-24 9.30E-21
0.3750 0.0000 0.0000 1 6.43148E-18 kpt; spin; max resid(k); each band:
2.42E-24 1.45E-24 1.27E-24 1.83E-24 1.20E-23 1.13E-23 2.92E-24 6.43E-18
0.5000 0.0000 0.0000 1 2.38922E-18 kpt; spin; max resid(k); each band:
1.78E-24 5.30E-24 1.30E-24 1.31E-24 1.03E-23 8.01E-24 2.44E-24 2.39E-18
-0.3750 0.0000 0.0000 1 6.43148E-18 kpt; spin; max resid(k); each band:
2.42E-24 1.45E-24 1.27E-24 1.83E-24 1.20E-23 1.13E-23 2.92E-24 6.43E-18
-0.2500 0.0000 0.0000 1 9.29753E-21 kpt; spin; max resid(k); each band:
6.98E-24 1.65E-24 2.10E-24 8.47E-25 7.35E-24 8.61E-24 1.63E-24 9.30E-21
-0.1250 0.0000 0.0000 1 5.84981E-23 kpt; spin; max resid(k); each band:
2.66E-24 1.65E-24 1.07E-24 8.91E-25 3.69E-24 4.79E-24 2.47E-24 5.85E-23
0.0000 0.1250 0.0000 1 7.56304E-23 kpt; spin; max resid(k); each band:
2.40E-24 1.04E-24 1.23E-24 9.88E-25 6.59E-24 3.00E-24 2.84E-24 7.56E-23
0.1250 0.1250 0.0000 1 3.66525E-23 kpt; spin; max resid(k); each band:
4.34E-24 4.56E-24 9.49E-24 5.48E-25 3.31E-24 8.31E-24 4.49E-24 3.67E-23
0.2500 0.1250 0.0000 1 1.31535E-22 kpt; spin; max resid(k); each band:
8.36E-24 1.89E-24 1.09E-24 2.83E-24 2.84E-24 1.70E-23 2.94E-23 1.32E-22
0.3750 0.1250 0.0000 1 2.38227E-21 kpt; spin; max resid(k); each band:
3.03E-24 1.89E-24 1.24E-24 2.93E-24 4.97E-24 8.18E-23 1.32E-22 2.38E-21
0.5000 0.1250 0.0000 1 1.38092E-15 kpt; spin; max resid(k); each band:
3.76E-24 1.18E-24 4.21E-24 1.21E-24 1.22E-23 1.75E-22 6.09E-23 1.38E-15
-0.3750 0.1250 0.0000 1 3.42018E-15 kpt; spin; max resid(k); each band:
3.54E-24 1.32E-24 5.29E-24 1.10E-24 1.32E-23 6.04E-23 4.43E-23 3.42E-15
-0.2500 0.1250 0.0000 1 5.31419E-20 kpt; spin; max resid(k); each band:
4.35E-24 2.01E-24 4.84E-24 1.78E-24 1.42E-23 8.70E-24 3.27E-23 5.31E-20
-0.1250 0.1250 0.0000 1 4.16532E-22 kpt; spin; max resid(k); each band:
1.18E-24 2.30E-24 1.39E-24 9.56E-25 7.35E-24 3.49E-24 7.16E-24 4.17E-22
0.0000 0.2500 0.0000 1 3.90758E-21 kpt; spin; max resid(k); each band:
6.82E-25 1.40E-24 1.01E-24 1.65E-24 9.79E-24 8.53E-24 3.12E-24 3.91E-21
0.1250 0.2500 0.0000 1 3.27031E-22 kpt; spin; max resid(k); each band:
7.44E-25 4.24E-24 1.03E-24 7.42E-24 5.81E-24 1.05E-23 2.22E-23 3.27E-22
0.2500 0.2500 0.0000 1 2.98966E-21 kpt; spin; max resid(k); each band:
4.10E-24 5.53E-25 5.78E-24 2.16E-24 9.81E-24 5.74E-24 7.06E-22 2.99E-21
0.3750 0.2500 0.0000 1 5.87835E-20 kpt; spin; max resid(k); each band:
2.86E-24 2.06E-24 8.88E-25 5.45E-24 4.72E-24 1.23E-23 5.88E-20 5.10E-20
0.5000 0.2500 0.0000 1 7.27061E-18 kpt; spin; max resid(k); each band:
4.74E-24 1.90E-24 3.62E-24 5.62E-24 1.22E-23 1.63E-21 9.10E-19 7.27E-18
-0.3750 0.2500 0.0000 1 3.51194E-12 kpt; spin; max resid(k); each band:
4.45E-24 1.18E-24 1.39E-24 5.50E-24 1.74E-23 4.33E-18 7.74E-16 3.51E-12
-0.2500 0.2500 0.0000 1 1.12110E-19 kpt; spin; max resid(k); each band:
4.08E-24 2.34E-24 1.67E-24 1.91E-24 1.09E-23 2.11E-22 1.93E-20 1.12E-19
-0.1250 0.2500 0.0000 1 1.95406E-20 kpt; spin; max resid(k); each band:
5.87E-24 2.11E-24 1.79E-24 6.79E-25 1.25E-23 1.41E-23 1.44E-23 1.95E-20
0.0000 0.3750 0.0000 1 1.50666E-19 kpt; spin; max resid(k); each band:
4.14E-24 8.82E-24 1.15E-24 2.53E-24 1.88E-23 1.23E-23 3.80E-24 1.51E-19
0.1250 0.3750 0.0000 1 6.93551E-21 kpt; spin; max resid(k); each band:
5.10E-24 7.81E-24 1.10E-24 1.25E-24 1.09E-23 4.62E-23 1.20E-22 6.94E-21
0.2500 0.3750 0.0000 1 6.24932E-20 kpt; spin; max resid(k); each band:
3.42E-24 2.08E-24 2.01E-24 5.32E-24 4.76E-24 2.35E-23 2.16E-20 6.25E-20
0.3750 0.3750 0.0000 1 1.38934E-17 kpt; spin; max resid(k); each band:
2.77E-24 6.94E-25 5.01E-24 3.13E-24 8.98E-24 1.22E-23 6.55E-18 1.39E-17
0.5000 0.3750 0.0000 1 2.78076E-16 kpt; spin; max resid(k); each band:
4.36E-24 7.97E-25 1.77E-24 4.74E-24 4.36E-24 7.34E-24 2.78E-16 1.22E-16
-0.3750 0.3750 0.0000 1 1.40207E-12 kpt; spin; max resid(k); each band:
3.00E-24 4.67E-24 1.68E-24 4.86E-24 1.66E-23 6.25E-22 1.22E-13 1.40E-12
-0.2500 0.3750 0.0000 1 4.20989E-12 kpt; spin; max resid(k); each band:
5.07E-24 1.16E-23 1.51E-24 9.01E-25 2.37E-24 4.46E-19 1.04E-16 4.21E-12
-0.1250 0.3750 0.0000 1 1.70276E-15 kpt; spin; max resid(k); each band:
3.89E-24 9.40E-24 2.12E-24 9.17E-25 8.92E-24 6.29E-23 1.97E-23 1.70E-15
0.0000 0.5000 0.0000 1 2.40534E-20 kpt; spin; max resid(k); each band:
6.86E-24 2.59E-24 1.21E-24 2.80E-24 2.05E-23 1.30E-23 2.95E-24 2.41E-20
0.1250 0.5000 0.0000 1 2.36556E-16 kpt; spin; max resid(k); each band:
2.88E-24 6.87E-24 2.08E-24 9.96E-25 8.50E-24 1.75E-22 4.32E-23 2.37E-16
0.2500 0.5000 0.0000 1 2.63617E-18 kpt; spin; max resid(k); each band:
3.54E-24 9.90E-25 4.66E-24 5.05E-24 5.47E-24 4.47E-21 9.52E-19 2.64E-18
0.3750 0.5000 0.0000 1 2.08577E-16 kpt; spin; max resid(k); each band:
3.54E-24 4.67E-24 6.24E-24 4.68E-24 9.47E-24 1.51E-23 3.54E-17 2.09E-16
0.5000 0.5000 0.0000 1 1.79812E-16 kpt; spin; max resid(k); each band:
2.29E-24 5.21E-24 4.66E-24 3.44E-24 9.30E-24 1.07E-23 4.90E-18 1.80E-16
-0.3750 0.5000 0.0000 1 2.08577E-16 kpt; spin; max resid(k); each band:
3.54E-24 4.67E-24 6.24E-24 4.67E-24 9.47E-24 1.51E-23 3.54E-17 2.09E-16
-0.2500 0.5000 0.0000 1 2.63617E-18 kpt; spin; max resid(k); each band:
3.54E-24 9.90E-25 4.66E-24 5.05E-24 5.47E-24 4.47E-21 9.52E-19 2.64E-18
-0.1250 0.5000 0.0000 1 2.36556E-16 kpt; spin; max resid(k); each band:
2.88E-24 6.87E-24 2.08E-24 9.96E-25 8.50E-24 1.75E-22 4.32E-23 2.37E-16
0.0000 -0.3750 0.0000 1 1.50637E-19 kpt; spin; max resid(k); each band:
4.14E-24 8.82E-24 1.15E-24 2.53E-24 1.88E-23 1.23E-23 3.80E-24 1.51E-19
0.1250 -0.3750 0.0000 1 1.70276E-15 kpt; spin; max resid(k); each band:
3.89E-24 9.40E-24 2.12E-24 9.17E-25 8.92E-24 6.29E-23 1.97E-23 1.70E-15
0.2500 -0.3750 0.0000 1 4.20988E-12 kpt; spin; max resid(k); each band:
5.07E-24 1.16E-23 1.51E-24 9.02E-25 2.37E-24 4.46E-19 1.04E-16 4.21E-12
0.3750 -0.3750 0.0000 1 1.40200E-12 kpt; spin; max resid(k); each band:
3.00E-24 4.67E-24 1.68E-24 4.86E-24 1.66E-23 6.25E-22 1.22E-13 1.40E-12
0.5000 -0.3750 0.0000 1 2.78078E-16 kpt; spin; max resid(k); each band:
4.36E-24 7.97E-25 1.77E-24 4.74E-24 4.36E-24 7.34E-24 2.78E-16 1.22E-16
-0.3750 -0.3750 0.0000 1 1.38938E-17 kpt; spin; max resid(k); each band:
2.77E-24 6.94E-25 5.01E-24 3.13E-24 8.98E-24 1.22E-23 6.55E-18 1.39E-17
-0.2500 -0.3750 0.0000 1 6.24929E-20 kpt; spin; max resid(k); each band:
3.42E-24 2.08E-24 2.01E-24 5.31E-24 4.76E-24 2.35E-23 2.16E-20 6.25E-20
-0.1250 -0.3750 0.0000 1 6.93549E-21 kpt; spin; max resid(k); each band:
5.10E-24 7.81E-24 1.10E-24 1.25E-24 1.09E-23 4.62E-23 1.20E-22 6.94E-21
0.0000 -0.2500 0.0000 1 3.90755E-21 kpt; spin; max resid(k); each band:
6.82E-25 1.40E-24 1.01E-24 1.65E-24 9.78E-24 8.53E-24 3.12E-24 3.91E-21
0.1250 -0.2500 0.0000 1 1.95406E-20 kpt; spin; max resid(k); each band:
5.87E-24 2.11E-24 1.79E-24 6.79E-25 1.25E-23 1.41E-23 1.44E-23 1.95E-20
outresid : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.69455383E+02 eigvalue= -9.13352699E+00 local= -1.33204480E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.30760729E+02 Hartree= 2.56086666E+01 xc= -1.01662184E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.37550019E+01 enl0= 1.05841878E+02 enl1= -5.93552678E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.62156703E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.03481202E+01 fr.nonlo= 3.02374634E+02 Ewald= 1.98550269E+01
dfpt_prtene : non-relax= 3.725778E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12048086E+01 frxc 2 = 9.40506583E+00
Resulting in :
2DEtotal= 0.8621334445E+01 Ha. Also 2DEtotal= 0.234598440957E+03 eV
(2DErelax= -3.6215670348E+02 Ha. 2DEnonrelax= 3.7077803793E+02 Ha)
( non-var. 2DEtotal : 8.6213344446E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
- Creating HDf5 file with MPI-IO support: ddbo_DS1_DDB.nc
input_len, strlen: 2845 2000000
phonon wavelength (reduced coordinates) , norm, and energies in hartree
0.00 0.00 0.00 1.00
0.000000000E+00 0.000000000E+00 0.000000000E+00 5.878675647E-03 5.878675647E-03
5.878675647E-03
Zero Point Motion energy (sum of freqs/2)= 8.818013471E-03
dataset: 1 , wall: 14.73 [s] , cpu: 14.69 [s] <<< TIME
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 241
message: |
xgScalapack in auto mode
...
mkfilename: getwfk from: groundstateo_WFK.nc
getdim_nloc: deduce lmnmax = 8, lnmax = 4,
lmnmaxso= 8, lnmaxso= 4.
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= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.01235
About to read wavefunctions from: groundstateo_WFK.nc
wfk_read_my_kptbands: , wall: 0.02 [s] , cpu: 0.02 [s] <<< TIME
symatm: atom number 1 is reached starting at atom
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
symatm: atom number 2 is reached starting at atom
2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1
2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.08343