[Pw_forum] A problem with pwcond.x

[mohsen modaresi]

Dear Gabriele,
I dont use ifort i use Gfortran. I change PP but the problem does not solve.

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
>>
>>
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>>
>
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