[CPMD-list] error g-vec ordering

[Nikos Doltsinis]

Hi Christian,

I remember us having a similar problem on a Cray T3E. I don't 
know how to fix the code, but sometimes it helps 
if you change the box size only slightly (5th or 6th decimal place)...

Cheers,
Nikos 

On Mon, 10 Feb 2003, Christian Tuma wrote:

> Hello,
> 
> trying to calculate an isolated (charged) molecule on a Cray T3E I got
> this error message:
> 
> "...
>   GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER
> 
> 
>  PROGRAM STOPS IN SUBROUTINE GORDER| ERROR IN G-VEC ORDERING (NGW) [PROC=   0]"
> 
> 
> The &SYSTEM section of the input is the following:
> 
> &SYSTEM
>  CELL
>   35.33864   0.75764   0.79990   0.00283   0.00421   0.00005
>  SYMMETRY
>   0
>  CUTOFF
>   70.0
>  CHARGE
>   1
> &END
> 
> Should I change loadpa.f to ignore the corresponding "if"-clause?
> Or does somebody know how to fix this problem?
> 
> Thanks,
> Christian.
> 
> -- 
> Christian Tuma             Humboldt-Universitaet Berlin
> ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
> phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
> fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer
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> 

----------------------------------------------------
  Dr. Nikos L. Doltsinis
  Lehrstuhl fuer Theoretische Chemie
  Ruhr-Universitaet Bochum
  D-44780 Bochum, Germany
  Tel. ++49 234 3226749
  Fax  ++49 234 3214045
  Nikos.Doltsinis at theochem.ruhr-uni-bochum.de
  www.theochem.ruhr-uni-bochum.de/~nikos.doltsinis
----------------------------------------------------