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badyaml.log
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ABINIT
Give name for formatted input file:
/Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/run.abi
Give name for formatted output file:
/Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/run.abo
Give root name for generic input files:
/Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/indata/in
Give root name for generic output files:
/Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/outdata/out
Give root name for generic temporary files:
/Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/tmpdata/tmp
.Version 7.11.5 of ABINIT
.(MPI version, prepared for a x86_64_darwin10.8.0_gnu4.7 computer)
.Copyright (C) 1998-2015 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 ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Fri 13 Mar 2015.
- ( at 20h08 )
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 7.11.5
Build target : x86_64_darwin10.8.0_gnu4.7
Build date : 20150309
=== Compiler Suite ===
C compiler : gnu4.7
C++ compiler : gnu4.7
Fortran compiler : gnu4.7
CFLAGS : -g -O2 -mtune=native -march=native
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : unknown_unknown
=== Multicore ===
Parallel build : yes
Parallel I/O : yes
openMP support : no
GPU support : no
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback
FFT flavor : fftw3
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback+etsf_io-fallback
=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : yes
=== Bazaar branch information ===
Branch ID : gmatteo@cenaero-20150309121815-5lbj8ihq15ffcsbb
Revision : 939
Committed : 0
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -mtune=native -march=native
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_GNU CXX_GNU HAVE_BZR_BRANCH
HAVE_CLIB HAVE_DFT_LIBXC HAVE_FC_ALLOCATABLE_DT...
HAVE_FC_ASYNC 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_INT_QUAD HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING
HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE
HAVE_FC_PROTECTED HAVE_FC_STREAM_IO HAVE_FC_SYSTEM
HAVE_FFT HAVE_FFT_FFTW3 HAVE_FFT_MPI
HAVE_FFT_SERIAL HAVE_GW_DPC HAVE_LIBPAW_ABINIT
HAVE_LINALG_ZDOTC_B*G HAVE_LINALG_ZDOTU_B*G HAVE_MPI
HAVE_MPI2 HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL
HAVE_MPI_IALLTOALLV HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S...
HAVE_NUMPY HAVE_TIMER HAVE_TIMER_ABINIT
HAVE_TIMER_MPI HAVE_TIMER_SERIAL HAVE_TRIO_ETSF_IO
HAVE_TRIO_NETCDF USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/run.abi
- output file -> /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/run.abo
- root for input files -> /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/indata/in
- root for output files -> /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/outdata/out
-instrng : 73 lines of input have been read from file /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/run.abi
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is /Users/gmatteo/Coding/git_branches/abipy/abipy/data/pseudos/12mg.pspnc
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is /Users/gmatteo/Coding/git_branches/abipy/abipy/data/pseudos/5b.pspnc
read the values zionpsp= 2.0 , pspcod= 1 , lmax= 2
nproj = 1 1 0 0
nprojso = 0 0 0
read the values zionpsp= 3.0 , pspcod= 1 , lmax= 1
nproj = 1 0 0 0
nprojso = 0 0 0
inpspheads: deduce mpsang = 3, n1xccc =2501.
invars1m : enter jdtset=0
invars1 : treat image number 1
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= 191 P6/m m m (=D6h^1)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000
R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000
R(3)= 0.0000000 0.0000000 6.6575052 G(3)= 0.0000000 0.0000000 0.1502064
Unit cell volume ucvol= 1.9607929E+02 bohr^3
Unit cell volume ucvol= 1.9607929E+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
9.9002139878206136E-002 5.7158912102896989E-002 0.11431782420704921 7.5103208671638277E-002 9.9002139878206136E-002 5.7158912102896989E-002 0.11431782420704921 9.9002139878206136E-002 7.5103208671638277E-002 5.7158912102896989E-002 7.5103208671638277E-002
mknormpath : total number of points on the path : 97
Number of divisions for each segment of the normalized path :
0.00000 0.00000 0.00000 ==> 0.50000 0.00000 0.00000 ( ndiv : 10 )
0.50000 0.00000 0.00000 ==> 0.33333 0.33333 0.00000 ( ndiv : 6 )
0.33333 0.33333 0.00000 ==> 0.00000 0.00000 0.00000 ( ndiv : 12 )
0.00000 0.00000 0.00000 ==> 0.00000 0.00000 0.50000 ( ndiv : 8 )
0.00000 0.00000 0.50000 ==> 0.50000 0.00000 0.50000 ( ndiv : 10 )
0.50000 0.00000 0.50000 ==> 0.33333 0.33333 0.50000 ( ndiv : 6 )
0.33333 0.33333 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv : 12 )
0.00000 0.00000 0.50000 ==> 0.50000 0.00000 0.50000 ( ndiv : 10 )
0.50000 0.00000 0.50000 ==> 0.50000 0.00000 0.00000 ( ndiv : 8 )
0.50000 0.00000 0.00000 ==> 0.33333 0.33333 0.00000 ( ndiv : 6 )
0.33333 0.33333 0.00000 ==> 0.33333 0.33333 0.50000 ( ndiv : 8 )
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000
R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000
R(3)= 0.0000000 0.0000000 6.6575052 G(3)= 0.0000000 0.0000000 0.1502064
Unit cell volume ucvol= 1.9607929E+02 bohr^3
Unit cell volume ucvol= 1.9607929E+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
9.9002139878206136E-002 5.7158912102896989E-002 0.11431782420704921 7.5103208671638277E-002 9.9002139878206136E-002 5.7158912102896989E-002 0.11431782420704921 9.9002139878206136E-002 7.5103208671638277E-002 5.7158912102896989E-002 7.5103208671638277E-002
mknormpath : total number of points on the path : 97
Number of divisions for each segment of the normalized path :
0.00000 0.00000 0.00000 ==> 0.50000 0.00000 0.00000 ( ndiv : 10 )
0.50000 0.00000 0.00000 ==> 0.33333 0.33333 0.00000 ( ndiv : 6 )
0.33333 0.33333 0.00000 ==> 0.00000 0.00000 0.00000 ( ndiv : 12 )
0.00000 0.00000 0.00000 ==> 0.00000 0.00000 0.50000 ( ndiv : 8 )
0.00000 0.00000 0.50000 ==> 0.50000 0.00000 0.50000 ( ndiv : 10 )
0.50000 0.00000 0.50000 ==> 0.33333 0.33333 0.50000 ( ndiv : 6 )
0.33333 0.33333 0.50000 ==> 0.00000 0.00000 0.50000 ( ndiv : 12 )
0.00000 0.00000 0.50000 ==> 0.50000 0.00000 0.50000 ( ndiv : 10 )
0.50000 0.00000 0.50000 ==> 0.50000 0.00000 0.00000 ( ndiv : 8 )
0.50000 0.00000 0.00000 ==> 0.33333 0.33333 0.00000 ( ndiv : 6 )
0.33333 0.33333 0.00000 ==> 0.33333 0.33333 0.50000 ( ndiv : 8 )
dtset%nelect= 8.0000000000000000
chkneu : initialized the occupation numbers for occopt= 4
spin-unpolarized case :
2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
npfft, npband, npspinor and npkpt: 1 1 1 2
--- !WARNING
src_file: distrb2.F90 : 3
src_line: 113
message: |
Warning with a Wrong YAML doc. The event parser should register a AbinitYamlWarning
...
--- !ERROR
src_file: distrb2.F90
src_line: 113
message: |
Error with a Wrong YAML doc.
the event parser should register a AbinitYamlErro
...