[Pw_forum] cdiaghg : error # 195
Luke Thulin
lukethulin at netscape.net
Mon Jul 24 17:19:00 CEST 2006
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
>
>
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