ABINIT Discussion Forums

Hello:

I am trying to run an optimization for Ti5Pt3 but I have problems reading the pseudopotential file *.hgh (for Ti and Pt) contained in Psps_for_tests/HGH. I tried to simplified the problem running an optimization only for Titanium, but I had the same problem. So, I don't know what the problem is. I hope you can help me.

Thanks,
Karem

Following is the description of my files:

*.files:
t11.in
t11x.out
t11xi
t11xo
t11x
/home/myfolder/abinit-6.6.2/tests/Psps_for_tests/HGH/22ti.4.hgh
-------
the log file:
ABINIT

Give name for formatted input file:
t11.in
Give name for formatted output file:
t11x.out
Give root name for generic input files:
t11xi
Give root name for generic output files:
t11xo
Give root name for generic temporary files:
t11x

.Version 6.6.2 of ABINIT
.(sequential version, prepared for a i686_linux_gnu4.4 computer)

.Copyright (C) 1998-2011 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 : Wed 27 Apr 2011.
- ( at 12h25 )


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 6.6.2
Build target : i686_linux_gnu4.4
Build date : 20110415

=== Compiler Suite ===
C compiler : gnu4.4
CFLAGS : -g -O2 -mtune=native -march=native -mfpmath=sse
C++ compiler : gnu4.4
CXXFLAGS : -g -O2 -mtune=native -march=native -mfpmath=sse
Fortran compiler : gnu4.4
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_core2

=== MPI ===
Parallel build : no
Parallel I/O : no
Time tracing : no
GPU support : no

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback+atompaw-fallback+bigdft-fallback+wannier90-fallback
FFT flavor : none
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback+etsf_io-fallback

=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -mtune=native -march=native -mfpmath=sse


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_GNU CXX_GNU FC_GNU

HAVE_DFT_ATOMPAW HAVE_DFT_BIGDFT HAVE_DFT_LIBXC

HAVE_DFT_WANNIER90 HAVE_FC_ALLOCATABLE_DT... HAVE_FC_EXIT

HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV

HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES HAVE_FC_NULL

HAVE_FORTRAN2003 HAVE_OS_LINUX HAVE_STDIO_H

HAVE_TIMER HAVE_TIMER_ABINIT HAVE_TIMER_SERIAL

HAVE_TRIO_ETSF_IO HAVE_TRIO_NETCDF USE_MACROAVE

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> t11.in
- output file -> t11x.out
- root for input files -> t11xi
- root for output files -> t11xo

instrng : 42 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is
Error opening pseudopotential file
--------------------------------
and my input file:
# Titanium

#Definition of occupation numbers
occopt 4 #metallic occupation of levels. Cold smearing of N. Marzari
tsmear 0.05 #broadening of the occupation numbers

#Definition of the unit cell
acell 5.572046 5.572046 8.825021 # hexagonal

rprim 0.866025403784439 0.5 0.0 #hexagonal primitive vectors must be
-0.866025403784439 0.5 0.0 #specified with high accuracy to be
0.0 0.0 1.0 #sure that the symmetry is recognized
#and preserved in the optimization
#process

#Definition of the atom types
ntypat 1 # 1 type of atoms
znucl 22 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom.

#Definition of the atoms
natom 2 # 2 atoms
typat 1 1
xred 1/3 2/3 1/4 #Ti1
2/3 1/3 3/4 #Ti2

#Definition of the k-point grid
ngkpt1 4 4 4 # Definition of the different grids
nshiftk 1 # of the reciprocal space. For a hcp
shiftk 0.0 0.0 0.5

#Definition of the planewave basis set
ecut 6.0 # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materials

I solved the problem. It seems that the software didn't like the name of my input file (too tricky), so I simplified it and it run.

Thanks.