[CPMD-list] (no subject)

[Axel Kohlmeyer]

On Sat, 24 May 2008, kdong_bj at sina.com wrote:

> Dear everyone,
> &nbs

> After wavefunction optimization, I attempt to run the cp dynamic using NOSE thermstat, but the output file gave the foliowing message,
> ................
>         RORTHO:DIFGAM= NaN                      ITER =           31  >           30
        MAXIMUM NUMBER OF ITERATIONS EXCEEDED
>        PROGRAM STOPS IN SUBROUTINE RORTOG|   [PROC=   0]
> ...............
>  
> How can I modify my input file?

you can use a text editor to alter it.

axel.


>  
> My input file is as follows and the number of atoms is 512.
>  
> &CPMD
  MOLECULAR DYNAMICS CP
  RESTART WAVEFUNTION COORDINATES LATEST
  1
  STORE SC=40
  1000
  TRAJECTORY XYZ SAMPLE
  5
  TIMESTEP
  10.0
  MAXSTEP
  2000
  NOSE IONS MASSIVE
    300.d0   3000.d0
  NOSE ELECTRONS
    2.d-4  15000.d0
  CONVERGENCE ORBITALS
    1.0E-06
  EMASS
  600.0
&END
&SYSTEM
  ANGSTROM
  SYMMETRY
  1
  CELL
  16.8115  1.0  1.0  0  0  0
  CUTOFF
  60.0
&END
&DFT
  NEWCODE
  FUNCTIONAL BLYP
&END
&ATOMS
> ..........
>  
>  
>  
>  
>  
> 
 

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-- 
=======================================================================
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.