[CPMD-list] can't use FIXRHO UPWFN

[Axel Kohlmeyer]

On Wed, 25 Apr 2007, qfzhang wrote:


can you please explain why you would _want_ 
to use that keyword with a regular wavefunction 
optimization.

it is a problematic keyword, see e.g.:

http://www.cpmd.org/pipermail/cpmd-list/2004-December/002245.html

and i cannot remember anybody being interested in
finding out, what is going wrong.

cheers,
   axel.


> Hi,dear all!
   When I use FIXRHO UPWFN for wavefunction optimazation,it give the error infor
mation that 

   CPU TIME FOR WAVEFUNCTION INITIALIZATION:           9.84 SECONDS
   ***    RWFOPT| SIZE OF THE PROGRAM IS   62192/ 151500 kBYTES ***
   EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
   DDRHO   1.000000E+00  TOL   5.000000E-05


** Address Error **


End of diagnostics

    What's wrong?




   the input file is as below:
&CPMD
  OPTIMIZE WAVEFUNCTION
  FIXRHO UPWFN
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  1 
  CELL
  4.13 1.0 1.0  0  0  0
  SCALE S=1
  CUTOFF
  90.0
  KPOINTS MONKHORST-PACK
  4 4 4 
&END

&ATOMS
......

&END




-- 
=======================================================================
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
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