The ABINIT Users Mailing List ( CLOSED )

["Semichaevsky, Andrey " <Andrey_Semichaevsky@uml.edu>]

Title: Re: Minor input file problem

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 ...