[CPMD-list] Convergence problem with USPP

[Axel Kohlmeyer]

On Tue, 1 Apr 2008, Linas Vilciauskas wrote:

LV> Dear CPMD community,

dear linas,

[...]

LV> problem with USPPs for certain atoms/combinations? Does anybody have
LV> some ideas?

i suspect your box is to small, but since you were omitting
the most important part of the input to identify this,
the coordinates, nobody can tell for sure. please have a look
at the comments that the manual has about choosing the box
for isolated system calculations.

cheers,
   axel.
LV> 
LV> System info:
LV> CPMD 3.11.1
LV> OS: IBM AIX 5.2 L
LV> FCC: IBM XL 8.1.1 (OpenMP only)
LV> 
LV> Sample input:
LV> &INFO
LV> &END
LV> 
LV> &CPMD
LV>  OPTIMIZE GEOMETRY XYZ
LV>  STRUCTURE BONDS ANGLES DIHEDRALS
LV>  PCG MINIMIZE
LV>  ODIIS NO_RESET=30
LV>   10
LV>  MAXSTEP
LV>   1000
LV> &END
LV> 
LV> &DFT
LV>  FUNCTIONAL BLYP
LV>  GC-CUTOFF
LV>   5.D-6
LV> &END
LV> 
LV> &SYSTEM
LV>  SYMMETRY
LV>   0
LV>  ISOLATED MOLECULE
LV>  ANGSTROM
LV>  CELL
LV>   8.0 1.0 1.0 0.0 0.0 0.0
LV>  CUTOFF
LV>   25.0
LV>  DUAL
LV>   5.0
LV> &END
LV> 
LV> &ATOMS
LV> *P_VDB_BLYP.psp FORMATTED
LV> ...............
LV> *O_VDB_BLYP.psp FORMATTED
LV> ...............
LV> *H_VDB_BLYP.psp FORMATTED
LV> ..............
LV> &END
LV> 
LV> 
LV>  --
LV> Linas Vilciauskas
LV> Max-Planck-Institut für Festkörperforschung
LV> Heisenbergstraße 1
LV> D-70569 Stuttgart, Germany
LV> _______________________________________________
LV> CPMD-list mailing list
LV> CPMD-list at cpmd.org
LV> http://cpmd.org/mailman/listinfo/cpmd-list
LV> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.