The ABINIT Users Mailing List ( CLOSED )

[Y X WANG <wyxabinit@yahoo.com>]

Dear Prof. Gonze,

I attached input and log files. I use abinis5.2.4 on PC Linux.

Sincerely yours

WANG

Xavier Gonze <gonze@pcpm.ucl.ac.be> wrote:
>  
> On 16 Jan 2007, at 03:43, wyxabinit@yahoo.com wrote:
>
> > Dear Prof. Xavier,
> >
> > Thank you for your reply!
> >
> > In those example, they do all dataset in one calculation. It has no  
> > problem.
> >
> > For my question, I want to get the xred and xcell from a finished  
> > job, i.e. restart job. ABINIT do not take xred and acell from a  
> > finished job when I use "getcell 1" and "getxred 1". It uses xred  
> > and acell in input file(*.in).
> >
> OK, I see. The working mode of getcell and getxred is indeed  
> different from the one of other
> getXX variables, in that it does not rely in the _WFK or _DEN
>  files,  
> but on the arrays
> contained in the memory at the end of the targeted dataset. Thus, if  
> this array is not contained
> in memory (i.e. the dataset was not treated in the same run), it will  
> not take it from an existing file...
>
> Simply cut/paste the info (xred or xcart) from the output file...
>
> > I also test the getcell and getxred in a same calculation, if  
> > optcell1=0, it works well. But if optcell1=2, abinis will stop  
> > after the first dataset finished.
>
> Please, send your file ...
>
> Xavier

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