[Pw_forum] A problem with pwcond.x

[Alex Smogunov]

Moreover, pwcond is not implemented for f orbitals.
But for CNTs, I agree with Gabriel, I am not sure you
really need f projectors ...
Alexander.


2010/9/6 Gabriele Sclauzero <sclauzer at sissa.it>

>  Dear Mohsen,
>
>    hard to say from your output without any further information. You should
> submit the input for scf and cond steps as well. First you could try to
> recompile pwcond.x using some debug flags (like "-g -check all -traceback"
> for the ifort compiler).
>   By the way, are you sure that you need to use a PP for C with beta
> projectors for the 3d and 4f states?
>
> GS
>
> On 09/04/2010 09:29 AM, mohsen modaresi wrote:
>
> Dear Users,
> I tried to calculate conduction of  CNT22 with "pwcond.x".
> scf calculation had been done successfully. But when i run pwcond.x
> calculation stoped and i get this out put.
> Could you help me, please?
>
> Sincerely yours,
>
> Mohsen Modarresi
> Ferdowsi University of Mashhad
>
>
>
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>
>
> --
>
> Gabriele Sclauzero, EPFL SB ITP CSEA
> PH H2 462, Station 3, CH-1015 Lausanne
>
>
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