The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

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