[Pw_forum] about the from scale_h : error

[Lorenzo Paulatto]

On Wed, 03 Mar 2010 14:28:47 +0100, Wei Zhou <zdw2000 at gmail.com> wrote:
> if I add the cell_factor =3.0 to the &CELL, then the error became
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         2
>      from electrons : error #         1
>      charge is wrong
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This is strange, I was able to run your input more or less without any  
problem (the bfgs algorithm had some problems toward the end of the  
minimization, but unrelated to the charge one). You may try to disable  
charge density extrapolation (check in the manual, I don't remember the  
keyword) to be safer. I think you have encountered some kind of  
library-specific bug, or similar, can you please provide the full output,  
as well as the make.sys file so that I can have a look? Finally, are you  
using pools or openmp parallelization?

regards

-- 
Lorenzo Paulatto

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