[Pw_forum] Error in spin-polarized calculation

[Marcos Verissimo Alves]

Thanks... Obviously I did not check the manual carefully enough. I will
also check the positions.

Marcos

> On Tuesday 21 February 2006 17:49, Marcos Verissimo Alves wrote:
>
>>  from cdiaghg : error #       126
>>  info =/= 0
>
>> What could be the trouble?
>
> from the manual:
> -----------
> - pw.x stops with error in cdiagh or cdiaghg.
> Possible reasons:
>   - serious error in data, such as bad atomic positions or bad crystal
>     structure/supercell;
>   - ...
> -----------
> I checked your data with the (in)utility "dist.x" (see the
> header of pwtools/dist.f) and it says that the shortest C-C
> distance is 0.00362A
>
> Paoo
>
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