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["Eric J. Walter" <ewalter@particle.physics.wm.edu>]

Dear Sergey, 

I think the problem is the number of grid points in the psp
file (mmax=2314).  The default abinit limit is 1201.  I find
if "mqgrid" is set to 2314 the job executes normally.

"mqgrid" is listed as a development variable, so perhaps it
may be better to use less than 1201 grid points in your psp.

Hope this helps,

Eric 

---- Original message ----
>Date: Sun, 13 Mar 2005 16:01:30 +0300 (MSK)
>From: "Sergey Lisenkov" <proffess@yandex.ru>  
>Subject: [abinit-forum] Error within using pseudo from Opium
package  
>To: forum@abinit.org
>
>Dear Abinit users and authors,
>
>I try to test Pt pseudo taken from Opium package (Pt.fhi). I
put single Pt atom in box and tun the code. I got:
>
>- pspatm: opening atomic psp file    Pt.psp
> OPIUM generated Pt potential
>  78.00000  10.00000     50203                znucl, zion, pspdat
>    6   11    2    0      2314   0.00000     
pspcod,pspxc,lmax,lloc,mmax,r2well
>    0.00000000000000    0.00000000000000    0.00000000000000
  rchrg,fchrg,qchrg
>  1.006521          amesh (Hamman grid)
>forrtl: severe (174): SIGSEGV, segmentation fault occurred
>Image              PC        Routine            Line       
Source
>Unknown            00B5540A  Unknown               Unknown 
Unknown
>Unknown            00B5672B  Unknown               Unknown 
Unknown
>abinis434          08AA64C6  Unknown               Unknown 
Unknown
>abinis434          08AA652D  Unknown               Unknown 
Unknown
>abinis434          08529CAD  Unknown               Unknown 
Unknown
>abinis434          0852B184  Unknown               Unknown 
Unknown
>abinis434          0850F88B  Unknown               Unknown 
Unknown
>abinis434          08505FBB  Unknown               Unknown 
Unknown
>abinis434          08062F0A  Unknown               Unknown 
Unknown
>abinis434          0805B086  Unknown               Unknown 
Unknown
>abinis434          0804F2C4  Unknown               Unknown 
Unknown
>abinis434          0804A5A8  Unknown               Unknown 
Unknown
>Unknown            00B08AD4  Unknown               Unknown 
Unknown
>abinis434          0804A461  Unknown               Unknown 
Unknown
>
>This problem is appear on other platforms different from
Linux. Using the code compiled by Intel compiler 7.1 I can see
an another discription:
>
>Deallocate error 492: Array is not allocated
> 
>End of diagnostics
>
>Could anybody tell me what is wrong? My input file is here:
>
>#Definition of the unit cell
>acell 6 6 6    # The keyword "acell" refers to the
>                  # lengths of the primitive vectors (in Bohr)
> 
>#Definition of the atom types
>ntypat 1          # There is only one type of atom
>znucl 78           # 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. Here, the only
type is Hydrogen.
>                          
> 
>#Definition of the atoms
>natom 1           
>typat  1         
>xcart             # This keyword indicate that the location
of the atoms
>    0.0 0.0 0.0    
> 
>#Definition of the planewave basis set
>ecut 50.0         # Maximal plane-wave kinetic energy
cut-off, in Hartree
> 
>#Definition of the k-point grid
>nkpt 1            # Only one k point is needed for isolated
system,
>                  # taken by default to be 0.0 0.0 0.0
> 
>#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
>
>Thanks a lot,
> Best wishes,
>   Sergey

----- End forwarded message -----