[Pw_forum] cdiaghg : error # 195

[Luke Thulin]

I am referring to page 52 of the manual that says pw.x stops with error:

serious error in data, such as bad atomic positions or bad crystal 
structure/supercell;

So I was guessing that the strain was causing bad atomic positions.  
Anyway, I think I should start this case over from scratch in case I did 
something else wrong that I am overlooking.
Luke

giannozz at nest.sns.it wrote:

>On Monday 24 July 2006 16:52, Luke Thulin wrote:
>
>  
>
>>I think my trouble is from the atomic positions, since I am trying to
>>model a strained crystal.  The manual says that could cause the error.
>>    
>>
>
>the manual doesn't say anything like this
>
>  
>
>>I just thought it was odd that the scf calculation had no trouble.  I
>>made the convergence threshold (ethr) more stringent for the nscf
>>and there was no error this time.  Does that make any sense?
>>    
>>
>
>no, it doesn't
>  
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060724/53f5d69a/attachment.html>