[Pw_forum] A problem with pwcond.x

[Gabriele Sclauzero]

Il giorno 07/set/2010, alle ore 14.09, mohsen modaresi ha scritto:

> Dear Gabriele,
> I dont use ifort i use Gfortran.

Then you may want to find out the equivalent debugging options for that compiler.

> I change PP but the problem does not solve.

You haven't submitted any input file or other information, so I suppose that you don't need further help.


Regards,

Gabriele

> 
> Best Regards, 
> 
> Mohsen
> 
> 
> On Tue, Sep 7, 2010 at 2:16 PM, Alex Smogunov <asmogunov at gmail.com> wrote:
> 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


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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