The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Your input seems good and there is no admissible resons for the parser
to behave differently from one machine to another.
It looks like no one ever fall on this bugs. Have you been able to
find a way to circumvent it?
If no I would advise you to try to compile Abinit again: fortran90
programmers/users have to learn one day or an other that code is not
the only things that matters; fate (aka compiler) is also a major
element that is able to generate bugs. Because this is the only such
report of parsing error it is possible that the compiler and options
you use have generated the error you witness. May be changing one or
the others will help.

regards,

PMA

On 8/23/07, Semichaevsky, Andrey <Andrey_Semichaevsky@uml.edu> wrote:
>
>
>
> Hi all,
>
>  The following input file was submitted with the parallel version of ABINIT
>  on NERSC/Jacquard Linux/Opteron cluster, and some error regrading the
>  number of xangst array elements was reported. Exactly the same file
>  was processed without any comments using a serial version of ABINIT
>  on another LINUX machine and on a PC. What could the problem with the
> syntax of the input file be?  Thanks.
>
>  Sincerely,
>
>  Andrey Semichaevsky
>
>
>
> =======================================================================
>
>   #MgB2, P6/mmm input file
>   acell   5.8528    5.8528   6.654 #in Bohrs, not A
>   natom 3
>   occopt 6
>   kptopt 1
>   istwfk   21394*1
>   ngkpt 75 75 15
>   prtvol 1
>   prteig 1
>   tsmear 0.001    ! The smearing is small but not zero since
>                   ! we still need to be able to find the
>                   ! Fermi level accurately
>   nstep 10
>   ntypat 2
>   typat 1 2 2
>   ecut 20
>   enunit 1
>  ndtset 4
>  #First dataset : SC run with kpoints in the IBZ
>  iscf1 2
>  nband1  6
>  nbdbuf1 0
>  prtden1 1
>  getden1 0
>  getwfk1 0    ! Usual file handling data
>
>  #Fourth dataset : ddk response function along axis 1
>   iscf2 2
>   nband2 6   ! This number of bands might be too low for non-linear optics
> and
>   nline2  2
>   nqpt2  1  qpt2  0.0d0 0.0d0 0.0d0
>   rfdir2  1 0 0
>   rfelfd2  2
>   getwfk2  1
>  #Fifth dataset : ddk response function along axis 2
>    iscf3 2
>   nband3 6   ! This number of bands might be too low for non-linear optics
>
>   nline3  2
>   nqpt3  1  qpt1 0.0d0 0.0d0 0.0d0
>   rfdir3  0 1 0
>   rfelfd3  2
>   getwfk3  1
>  # Sixth dataset : ddk response function along axis 3
>    iscf4 2
>    nband4 6   ! This number of bands might be too low for non-linear optics
> and
>    nline4  2
>    nqpt4  1  qpt4  0.0d0 0.0d0 0.0d0
>    rfdir4  0 0 1
>    rfelfd4  2
>    getwfk4  1
>  # NSC run with large number of bands, and points in the the full BZ
>  # Relative to the acell elements
>   rprim   0.500    -0.86666   0.000
>    0.500     0.86666   0.000
>    0.000     0.000     1.000
>  # Atomic species positions in A
>   xangst   0.0000      0.0000      0.0000
>    1.5510  0.8956     1.7600
>    1.5510 -0.8956     1.7600
>  # Nucleus charges
>   znucl 12.0 5.0
>   tolwfr 1.0d-12
> ==============================================================
>
>  .........................
>  .Version 5.3.4  of ABINIT
>  .(MPI version, prepared for a x86_64_linux_UNKNOWN computer)
>  .Copyright (C) 1998-2007 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 22 Aug 2007.
>  - input  file    -> mgb2_in
>  - output file    -> MgB2_out
>  - root for input  files -> MgB2i
>  - root for output files -> MgB2o
>   instrng :    73 lines of input have been read
>   iofn2 : Please give name of formatted atomic psp file
>   iofn2 : for atom type   1 , psp file is 12mg.psp
>    read the values zionpsp=  2.0 , pspcod=   1 , lmax=   2
>   iofn2 : Please give name of formatted atomic psp file
>   iofn2 : for atom type   2 , psp file is 5b.psp
>    read the values zionpsp=  3.0 , pspcod=   1 , lmax=   1
>   iofn2 : deduce mpsang  =   3, n1xccc  =2501.
>  -P-0000  leave_test : synchronization done...
>   invars1m : enter jdtset=     1
>   inread : ERROR -
>    Attempted to read ndig=     0 floating point digits,
>     from string(1:ndig) , to initialize a floating variable.
>   inarray : ERROR -
>    It occurred reading data for keyword " XANGST
>
>
>            ",
>      looking for        9 array elements.
>    There is a problem with the input file : maybe
>    a disagreement between the declared dimension of the array,
>    and the number of data actually provided.
>    Action : correct your input file !
>  -P-0000
>  -P-0000  leave_new : decision taken to exit ...
>
>
>
>
>
>
>
>


-- 
Pierre-Matthieu Anglade