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ABINIT 10.3.4.3
-instrng: 59 lines of input have been read from file groundstate.abi
--- !COMMENT
src_file: m_dtfil.F90
src_line: 1503
message: |
Output file: groundstate.abo already exists.
...
--- !COMMENT
src_file: m_dtfil.F90
src_line: 1527
message: |
Renaming old: groundstate.abo to: groundstate.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 -> groundstate.abi
- output file -> groundstate.abo
- root for input files -> groundstatei
- root for output files -> groundstateo
abinit : after writing the name of files
Netcdf library supports MPI-IO
-instrng: 59 lines of input have been read from file groundstate.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= 0
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
--- !WARNING
src_file: m_mpinfo.F90
src_line: 2351
message: |
nkpt*nsppol (29) 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= 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
Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)
getdim_nloc: deduce lmnmax = 8, lnmax = 4,
lmnmaxso= 8, lnmaxso= 4.
memory: analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 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 = 8
mpw = 1124 nfft = 27000 nkpt = 29
================================================================================
P This job should need less than 10.519 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.981 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 3.2979 MBytes.
memana : allocated an array of 3.298 Mbytes, for testing purposes.
memana: allocated 10.519Mbytes, 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 (groundstateo_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 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0
ixc 11
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
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
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
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
5.00000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 3.81894230E+01
P mkmem 8
natom 2
nband 8
ngfft 30 30 30
nkpt 29
nstep 100
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
prteig 0
prtpot 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 0.01563 0.01563 0.01563 0.00781 0.01172
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
0.04688 0.09375 0.04688 0.02344 0.01172
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.
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
...
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
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
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
wfconv: 8 bands initialized randomly with npw= 534, for ikpt= 1
wfconv: 8 bands initialized randomly with npw= 1113, for ikpt= 2
wfconv: 8 bands initialized randomly with npw= 1101, for ikpt= 3
wfconv: 8 bands initialized randomly with npw= 1107, for ikpt= 4
wfconv: 8 bands initialized randomly with npw= 552, for ikpt= 5
wfconv: 8 bands initialized randomly with npw= 1114, for ikpt= 6
wfconv: 8 bands initialized randomly with npw= 1110, for ikpt= 7
wfconv: 8 bands initialized randomly with npw= 1105, for ikpt= 8
_setup2: Arith. and geom. avg. npw (full set) are 1109.002 1108.986
initro: for itypat= 1, take pseudo charge density from pp file
================================================================================
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
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
ITER STEP NUMBER 1
Max number of non-self-consistent loops: 2
Total charge density [el/Bohr^3]
) Maximum= 3.0948E-01 at reduced coord. 0.2000 0.2000 0.4333
) Minimum= 1.1853E-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
ETOT 1 -12.021287959207 -1.202E+01 2.374E-01 4.504E+01
scprqt: <Vxc>= -4.8835354E-01 hartree
Simple mixing update:
residual square of the potential: 28.714858221608687
{SCF_istep: 1 , Vnl|psi>: 638 , wall_time: ' 0.25 [s] '} <<< TIME
ITER STEP NUMBER 2
Max number of non-self-consistent loops: 2
Total charge density [el/Bohr^3]
) Maximum= 2.9462E-01 at reduced coord. 0.2000 0.2000 0.4333
) Minimum= 1.3084E-02 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.0000E+00
ETOT 2 -12.037632192919 -1.634E-02 6.109E-03 1.328E-01
scprqt: <Vxc>= -4.9278815E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 0.978 0.218E-01
{SCF_istep: 2 , Vnl|psi>: 634 , wall_time: ' 0.20 [s] '} <<< TIME
ITER STEP NUMBER 3
Total charge density [el/Bohr^3]
) Maximum= 2.9521E-01 at reduced coord. 0.2000 0.2000 0.4333
) Minimum= 1.3080E-02 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.0000E+00
ETOT 3 -12.037644473556 -1.228E-05 6.202E-04 1.806E-03
scprqt: <Vxc>= -4.9273322E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.07 -0.668E-01 -0.556E-02
{SCF_istep: 3 , Vnl|psi>: 296 , wall_time: ' 0.11 [s] '} <<< TIME
ITER STEP NUMBER 4
Total charge density [el/Bohr^3]
) Maximum= 2.9519E-01 at reduced coord. 0.2000 0.2000 0.4333
) Minimum= 1.3091E-02 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.0000E+00
ETOT 4 -12.037644608680 -1.351E-07 1.703E-05 1.738E-05
scprqt: <Vxc>= -4.9275657E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.18 -0.188 0.101E-01 0.678E-03
{SCF_istep: 4 , Vnl|psi>: 286 , wall_time: ' 0.10 [s] '} <<< TIME
ITER STEP NUMBER 5
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
ETOT 5 -12.037644609483 -8.038E-10 6.231E-06 9.291E-08
scprqt: <Vxc>= -4.9275847E-01 hartree
Pulay update with 4 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.14 -0.154 0.185E-01 -0.100E-02 -0.638E-04
{SCF_istep: 5 , Vnl|psi>: 300 , wall_time: ' 0.11 [s] '} <<< TIME
ITER STEP NUMBER 6
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
ETOT 6 -12.037644609486 -2.501E-12 2.239E-07 1.679E-10
scprqt: <Vxc>= -4.9275857E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.07 -0.826E-01 0.904E-02 -0.105E-02 0.612E-04
{SCF_istep: 6 , Vnl|psi>: 289 , wall_time: ' 0.11 [s] '} <<< TIME
ITER STEP NUMBER 7
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
ETOT 7 -12.037644609486 3.535E-13 7.732E-08 7.776E-13
scprqt: <Vxc>= -4.9275857E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.09 -0.986E-01 0.465E-02 -0.506E-03 0.635E-04
{SCF_istep: 7 , Vnl|psi>: 312 , wall_time: ' 0.11 [s] '} <<< TIME
ITER STEP NUMBER 8
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
ETOT 8 -12.037644609486 -1.599E-13 3.130E-09 1.425E-15
scprqt: <Vxc>= -4.9275857E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.07 -0.777E-01 0.540E-02 -0.237E-03 0.241E-04
{SCF_istep: 8 , Vnl|psi>: 309 , wall_time: ' 0.11 [s] '} <<< TIME
ITER STEP NUMBER 9
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
ETOT 9 -12.037644609486 3.553E-14 1.110E-09 5.410E-18
scprqt: <Vxc>= -4.9275857E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential: alpha(m:m-4)= 1.02 -0.169E-01 -0.151E-02 0.132E-03 -0.527E-05
{SCF_istep: 9 , Vnl|psi>: 305 , wall_time: ' 0.11 [s] '} <<< TIME
ITER STEP NUMBER 10
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
ETOT 10 -12.037644609486 -1.545E-13 4.580E-11 4.458E-21
scprqt: <Vxc>= -4.9275857E-01 hartree
At SCF step 10 vres2 = 4.46E-21 < tolvrs= 1.00E-18 =>converged.
-------------------------------------------------------------------------------------------------
Ekinetic = : 8.459478E+00 Ha , 2.301941E+02 eV
Evext_l = : -4.695089E+00 Ha , -1.277599E+02 eV
Evext_nl = : -5.649954E-01 Ha , -1.537431E+01 eV
Epsp_core = : 8.972272E-01 Ha , 2.441479E+01 eV
Ehartree = : 9.686240E-01 Ha , 2.635760E+01 eV
Exc_ks = : -4.336074E+00 Ha , -1.179906E+02 eV
Enn = : -1.276682E+01 Ha , -3.474027E+02 eV
-------------------------------------------------------------------------------------------------
Etot = : -1.203764E+01 Ha , -3.275610E+02 eV
-------------------------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.37227474E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.37227474E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.37227474E-06 sigma(2 1)= 0.00000000E+00
fftdatar_write: About to write data to: groundstateo_DEN with iomode: IO_MODE_ETSF
- Creating HDf5 file with MPI-IO support: groundstateo_DEN.nc
input_len, strlen: 1870 2000000
- Opening HDf5 file with MPI-IO support: groundstateo_DEN.nc
IO operation , wall: 0.03 [s] , cpu: 0.01 [s] <<< TIME
fftdatar_write: About to write data to: groundstateo_POT with iomode: IO_MODE_ETSF
- Creating HDf5 file with MPI-IO support: groundstateo_POT.nc
input_len, strlen: 1870 2000000
- Opening HDf5 file with MPI-IO support: groundstateo_POT.nc
IO operation , wall: 0.02 [s] , cpu: 0.01 [s] <<< TIME
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.70954550
2 2.00000 4.67162999
- Creating HDf5 file with MPI-IO support: groundstateo_GSR.nc
input_len, strlen: 1870 2000000
================================================================================
----iterations are completed or convergence reached----
=== Gap info ===
>>>> For spin 1
Minimum direct gap = 5.6106 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.1781 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3750 0.3750 0.0000
Mean square residual over all n,k,spin= 20.506E-14; max= 45.799E-12
0.0000 0.0000 0.0000 1 2.52694E-24 kpt; spin; max resid(k); each band:
5.35E-26 1.35E-24 3.35E-25 1.34E-24 5.60E-25 4.49E-25 5.74E-25 2.53E-24
0.1250 0.0000 0.0000 1 4.32272E-23 kpt; spin; max resid(k); each band:
1.71E-24 8.31E-24 3.14E-24 3.14E-24 3.74E-24 3.49E-24 9.01E-24 4.32E-23
0.2500 0.0000 0.0000 1 1.22951E-20 kpt; spin; max resid(k); each band:
4.92E-24 1.28E-23 5.21E-24 3.48E-24 4.99E-24 4.11E-24 1.30E-23 1.23E-20
0.3750 0.0000 0.0000 1 7.12061E-18 kpt; spin; max resid(k); each band:
7.86E-24 1.43E-23 1.31E-24 3.12E-24 3.54E-24 3.67E-24 1.48E-23 7.12E-18
0.5000 0.0000 0.0000 1 1.04220E-18 kpt; spin; max resid(k); each band:
7.59E-24 1.34E-23 8.19E-25 4.97E-25 2.80E-24 3.53E-24 1.71E-23 1.04E-18
0.1250 0.1250 0.0000 1 1.31647E-23 kpt; spin; max resid(k); each band:
2.22E-24 6.92E-24 7.13E-24 1.19E-24 2.99E-24 7.70E-24 7.72E-24 1.32E-23
0.2500 0.1250 0.0000 1 7.08137E-23 kpt; spin; max resid(k); each band:
5.19E-24 9.44E-24 7.50E-24 3.44E-24 6.43E-24 1.31E-23 1.02E-23 7.08E-23
0.3750 0.1250 0.0000 1 2.76504E-20 kpt; spin; max resid(k); each band:
5.72E-24 1.24E-23 5.50E-24 4.91E-24 9.45E-24 2.19E-23 2.09E-23 2.77E-20
0.5000 0.1250 0.0000 1 6.58075E-16 kpt; spin; max resid(k); each band:
6.09E-24 1.32E-23 4.54E-24 2.90E-24 1.31E-23 1.98E-23 1.19E-23 6.58E-16
-0.3750 0.1250 0.0000 1 4.53218E-15 kpt; spin; max resid(k); each band:
5.53E-24 1.31E-23 5.69E-24 1.01E-24 1.31E-23 1.09E-23 1.83E-23 4.53E-15
-0.2500 0.1250 0.0000 1 3.78185E-20 kpt; spin; max resid(k); each band:
5.86E-24 1.23E-23 8.80E-24 5.95E-25 2.59E-24 1.10E-23 2.03E-23 3.78E-20
-0.1250 0.1250 0.0000 1 7.46804E-22 kpt; spin; max resid(k); each band:
6.28E-24 7.72E-24 1.10E-23 1.85E-24 9.77E-25 1.34E-23 7.06E-24 7.47E-22
0.2500 0.2500 0.0000 1 7.21077E-21 kpt; spin; max resid(k); each band:
6.29E-24 1.30E-24 7.67E-24 7.67E-24 8.46E-24 1.03E-23 3.60E-21 7.21E-21
0.3750 0.2500 0.0000 1 5.26078E-19 kpt; spin; max resid(k); each band:
6.96E-24 4.85E-24 1.11E-23 5.99E-24 9.77E-24 9.93E-24 1.33E-19 5.26E-19
0.5000 0.2500 0.0000 1 4.29905E-18 kpt; spin; max resid(k); each band:
5.90E-24 8.92E-24 1.40E-23 3.33E-24 1.23E-23 1.96E-21 4.15E-18 4.30E-18
-0.3750 0.2500 0.0000 1 6.73847E-13 kpt; spin; max resid(k); each band:
3.69E-24 9.68E-24 9.50E-24 1.07E-24 1.60E-23 1.27E-18 1.33E-15 6.74E-13
-0.2500 0.2500 0.0000 1 1.19476E-17 kpt; spin; max resid(k); each band:
6.22E-24 8.35E-24 1.31E-23 3.67E-25 1.72E-23 3.83E-23 1.19E-19 1.19E-17
0.3750 0.3750 0.0000 1 1.93982E-16 kpt; spin; max resid(k); each band:
8.33E-24 5.62E-24 6.47E-24 6.47E-24 1.12E-23 9.01E-24 1.94E-16 2.45E-17
0.5000 0.3750 0.0000 1 3.21971E-14 kpt; spin; max resid(k); each band:
7.94E-24 5.52E-24 8.51E-24 4.04E-24 1.17E-23 1.18E-23 1.71E-14 3.22E-14
-0.3750 0.3750 0.0000 1 4.57995E-11 kpt; spin; max resid(k); each band:
6.11E-25 8.77E-24 1.03E-23 5.36E-25 1.40E-23 4.49E-20 2.21E-13 4.58E-11
0.5000 0.5000 0.0000 1 4.59231E-15 kpt; spin; max resid(k); each band:
8.28E-24 8.28E-24 2.60E-24 2.65E-24 1.13E-23 1.13E-23 4.59E-15 9.96E-16
0.3750 0.2500 0.1250 1 2.28491E-22 kpt; spin; max resid(k); each band:
6.44E-24 5.76E-24 1.16E-23 6.29E-24 9.58E-24 1.96E-23 2.28E-22 1.96E-23
0.5000 0.2500 0.1250 1 2.38541E-18 kpt; spin; max resid(k); each band:
5.87E-24 1.03E-23 7.90E-24 8.82E-24 1.92E-23 2.15E-23 1.85E-20 2.39E-18
-0.3750 0.2500 0.1250 1 1.81920E-13 kpt; spin; max resid(k); each band:
4.00E-24 9.15E-24 3.11E-24 8.57E-24 1.89E-23 9.07E-23 1.11E-16 1.82E-13
0.5000 0.3750 0.1250 1 1.76166E-17 kpt; spin; max resid(k); each band:
7.26E-24 1.82E-24 7.45E-24 1.32E-23 1.33E-23 1.55E-23 1.11E-20 1.76E-17
-0.3750 0.3750 0.1250 1 3.26508E-14 kpt; spin; max resid(k); each band:
5.61E-24 6.24E-24 1.16E-23 1.06E-23 1.85E-23 1.71E-20 2.02E-19 3.27E-14
-0.2500 0.3750 0.1250 1 5.91854E-13 kpt; spin; max resid(k); each band:
3.74E-24 6.53E-24 6.89E-24 1.05E-23 2.04E-23 1.31E-19 1.22E-16 5.92E-13
-0.3750 0.5000 0.1250 1 1.10661E-14 kpt; spin; max resid(k); each band:
6.36E-24 6.36E-24 7.42E-24 7.42E-24 1.54E-23 1.51E-23 1.11E-14 2.50E-16
-0.2500 0.5000 0.2500 1 7.03033E-20 kpt; spin; max resid(k); each band:
2.50E-24 2.53E-24 1.71E-23 1.71E-23 5.62E-22 1.83E-21 6.76E-20 7.03E-20
In cg_ncwrite with path: groundstateo_WFK.nc
same layout --> writing WFK file: groundstateo_WFK.nc, with iomode: IO_MODE_ETSF, single writer: F
Using collective IO for the CGs
collective ncwrite , wall: 0.07 [s] , cpu: 0.07 [s] <<< TIME
Fermi (or HOMO) energy (hartree) = 0.37562 Average Vxc (hartree)= -0.49276
Eigenvalues (hartree) for nkpt= 29 k points:
kpt# 1, nband= 8, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41171 0.37562 0.37562 0.37562 0.58180 0.58180 0.58180 0.86143
kpt# 2, nband= 8, wtk= 0.01563, kpt= 0.1250 0.0000 0.0000 (reduced coord)
-0.39589 0.28716 0.35171 0.35171 0.61320 0.61320 0.62869 0.87520
kpt# 3, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.34892 0.13401 0.31154 0.31154 0.66247 0.66247 0.67482 0.91055
kpt# 4, nband= 8, wtk= 0.01563, kpt= 0.3750 0.0000 0.0000 (reduced coord)
-0.27330 -0.01563 0.28276 0.28276 0.68482 0.68482 0.69469 0.94219
kpt# 5, nband= 8, wtk= 0.00781, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.20045 -0.11439 0.27273 0.27273 0.68780 0.68780 0.70009 0.95131
kpt# 6, nband= 8, wtk= 0.01172, kpt= 0.1250 0.1250 0.0000 (reduced coord)
-0.39062 0.31246 0.31246 0.32688 0.56687 0.66279 0.66279 0.86201
kpt# 7, nband= 8, wtk= 0.04688, kpt= 0.2500 0.1250 0.0000 (reduced coord)
-0.35405 0.18908 0.27024 0.30104 0.59102 0.71871 0.72205 0.84742
kpt# 8, nband= 8, wtk= 0.04688, kpt= 0.3750 0.1250 0.0000 (reduced coord)
-0.28772 0.04146 0.24640 0.25824 0.63414 0.74527 0.74689 0.87072
kpt# 9, nband= 8, wtk= 0.04688, kpt= 0.5000 0.1250 0.0000 (reduced coord)
-0.20243 -0.08447 0.22332 0.24627 0.65682 0.73719 0.75276 0.93233
kpt# 10, nband= 8, wtk= 0.04688, kpt= -0.3750 0.1250 0.0000 (reduced coord)
-0.23056 -0.04774 0.20757 0.26881 0.67820 0.71332 0.74937 0.93940
kpt# 11, nband= 8, wtk= 0.04688, kpt= -0.2500 0.1250 0.0000 (reduced coord)
-0.31297 0.09096 0.21561 0.30804 0.67466 0.69368 0.72875 0.89398
kpt# 12, nband= 8, wtk= 0.02344, kpt= -0.1250 0.1250 0.0000 (reduced coord)
-0.36969 0.22949 0.25659 0.34775 0.62425 0.67214 0.67615 0.87954
kpt# 13, nband= 8, wtk= 0.01172, kpt= 0.2500 0.2500 0.0000 (reduced coord)
-0.32807 0.20969 0.22452 0.22452 0.54014 0.75342 0.80098 0.80098
kpt# 14, nband= 8, wtk= 0.04688, kpt= 0.3750 0.2500 0.0000 (reduced coord)
-0.27205 0.09977 0.18414 0.19769 0.56706 0.72033 0.84858 0.84926
kpt# 15, nband= 8, wtk= 0.04688, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-0.19127 -0.01993 0.12853 0.19673 0.60065 0.79629 0.84604 0.86413
kpt# 16, nband= 8, wtk= 0.04688, kpt= -0.3750 0.2500 0.0000 (reduced coord)
-0.16580 -0.04917 0.09181 0.22140 0.62885 0.80816 0.86152 0.91788
kpt# 17, nband= 8, wtk= 0.02344, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.24816 0.05640 0.09696 0.26506 0.66816 0.74348 0.82927 0.88489
kpt# 18, nband= 8, wtk= 0.01172, kpt= 0.3750 0.3750 0.0000 (reduced coord)
-0.22666 0.06049 0.16512 0.16512 0.52916 0.62507 0.92973 0.92973
kpt# 19, nband= 8, wtk= 0.04688, kpt= 0.5000 0.3750 0.0000 (reduced coord)
-0.15482 -0.01600 0.10658 0.15840 0.56028 0.63478 0.94903 0.95832
kpt# 20, nband= 8, wtk= 0.02344, kpt= -0.3750 0.3750 0.0000 (reduced coord)
-0.10068 -0.05483 0.03455 0.17885 0.58612 0.77108 0.90234 0.94746
kpt# 21, nband= 8, wtk= 0.00586, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.09265 -0.09265 0.14458 0.14458 0.55255 0.55255 0.99075 0.99075
kpt# 22, nband= 8, wtk= 0.04688, kpt= 0.3750 0.2500 0.1250 (reduced coord)
-0.30771 0.13673 0.17408 0.26967 0.61801 0.74490 0.80063 0.80760
kpt# 23, nband= 8, wtk= 0.09375, kpt= 0.5000 0.2500 0.1250 (reduced coord)
-0.23357 0.01456 0.14541 0.22597 0.66945 0.73042 0.83003 0.86577
kpt# 24, nband= 8, wtk= 0.04688, kpt= -0.3750 0.2500 0.1250 (reduced coord)
-0.16342 -0.07748 0.14406 0.20378 0.68215 0.72317 0.85386 0.92047
kpt# 25, nband= 8, wtk= 0.04688, kpt= 0.5000 0.3750 0.1250 (reduced coord)
-0.20803 0.04477 0.11936 0.15796 0.60923 0.69329 0.85234 0.92961
kpt# 26, nband= 8, wtk= 0.09375, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.12783 -0.03410 0.06746 0.14302 0.65380 0.77716 0.83532 0.92242
kpt# 27, nband= 8, wtk= 0.04688, kpt= -0.2500 0.3750 0.1250 (reduced coord)
-0.15678 -0.00625 0.05084 0.17502 0.68457 0.77167 0.85483 0.90796
kpt# 28, nband= 8, wtk= 0.02344, kpt= -0.3750 0.5000 0.1250 (reduced coord)
-0.08034 -0.08034 0.10761 0.10761 0.62975 0.62975 0.94565 0.94565
kpt# 29, nband= 8, wtk= 0.01172, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-0.06388 -0.06388 0.07091 0.07091 0.76734 0.76734 0.82722 0.82722
Total charge density [el/Bohr^3]
) Maximum= 2.9519E-01 at reduced coord. 0.2000 0.2000 0.4333
)Next maximum= 2.9519E-01 at reduced coord. 0.1667 0.2000 0.4333
) Minimum= 1.3092E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.3251E-02 at reduced coord. 0.7667 0.7333 0.7333
Integrated= 8.0000E+00
- Creating HDf5 file with MPI-IO support: groundstateo_DDB.nc
input_len, strlen: 1870 2000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.37227474E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.37227474E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.37227474E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.0374E-02 GPa]
- sigma(1 1)= -4.03737101E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.03737101E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.03737101E-02 sigma(2 1)= 0.00000000E+00
dataset: 1 , wall: 1.63 [s] , cpu: 1.59 [s] <<< TIME
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
These variables are accessible in NetCDF format (groundstateo_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
etotal -1.2037644609E+01
fcart 5.1414427240E-30 -2.0254168307E-30 4.6740388400E-31
-5.1414427240E-30 2.0254168307E-30 -4.6740388400E-31
- fftalg 312
istwfk 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0
ixc 11
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
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
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
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
5.00000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 3.81894230E+01
P mkmem 8
natom 2
nband 8
ngfft 30 30 30
nkpt 29
nstep 100
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
prteig 0
prtpot 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
strten -1.3722747446E-06 -1.3722747446E-06 -1.3722747446E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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 0.01563 0.01563 0.01563 0.00781 0.01172
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
0.04688 0.09375 0.04688 0.02344 0.01172
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
================================================================================
symlatt: the Bravais lattice is cF (face-centered cubic)
symspgr: spgroup= 227 Fd -3 m (=Oh^7)
symspgr: optical characteristics = isotropic
Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Proc. 0 individual time (sec): cpu= 1.6 wall= 1.7
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
--- !FinalSummary
program: abinit
version: 10.3.4.3
start_datetime: Thu Jan 23 10:42:24 2025
end_datetime: Thu Jan 23 10:42:26 2025
overall_cpu_time: 6.4
overall_wall_time: 6.7
exit_requested_by_user: no
timelimit: 0
pseudos:
C : 8af239e6261c16367070328997070877
usepaw: 0
mpi_procs: 4
omp_threads: 1
num_warnings: 0
num_comments: 0
...
- [ALL OK] MEMORY CONSUMPTION REPORT FOR C CODE:
- There were 68 allocations and 68 deallocations in C code
- [ALL OK] MEMORY CONSUMPTION REPORT FOR FORTRAN CODE:
- There were 897095 allocations and 897095 deallocations in Fortran
- Remaining memory at the end of the calculation is 0