[Pw_forum] How to choose the energy0 value while doing a Ballistic conductance using the code pwcond.x

2010-09-07 Thread Dimpy Sharma 

Hi there,

My warm greetings to all of you. I would like to know how do we choose the 
energy0 (inital energy ) while doing a ballistic conductance using pwcond.x.As 
from the example and manual it mentions as the inital energy,which energy does 
it refer to?is this the total energy of the system ?I could not follow the term 
nenergy as well.Any advice would be appreciated.

Thanks and regards

Dimpy
Dimpy Sharma
ETG-Group
Tyndall National Institute
Cork

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[Pw_forum] How to choose the energy0 value while doing a Ballistic conductance using the code pwcond.x

2010-09-07 Thread Manoj Srivastava 
Hello, 
 I just wanted to stress the fact that when you use energy0=0, your
calculation is being done at Fermi energy. You can look up the
code in do_cond.f90 for more details. nenergy is number of energy steps,
denergy is energy of each step. Again from  do_cond.f90 

!   the array of energies is automatically formed
DO ien = 1, nenergy
earr(ien) = energy0 + (ien-1)*denergy
tran_tot(ien) = 0.d0
ENDDO

HTH 
Manoj Srivastava 
Department of Physics, 
University of Florida 

On Tue, 7 Sep 2010, mohsen
modaresi wrote:

> Dear Dimpy Sharma,
> pwcond.x give the Transmission probablity as a function of energy. energy0
> determine the minimum of energy in the energy axis.
> 
> Mohsen Modarresi
> Ferdowsi University
> 
> 
> 
> On Tue, Sep 7, 2010 at 10:50 PM, Dimpy Sharma  tyndall.ie>wrote:
> 
> >
> > Hi there,
> >
> > My warm greetings to all of you. I would like to know how do we choose the
> > energy0 (inital energy ) while doing a ballistic conductance using
> > pwcond.x.As  from the example and manual it mentions
> > as the inital energy,which energy does it refer to?is this the total energy
> > of the system ?I could not follow the term nenergy as well.Any advice would
> > be appreciated.
> >
> > Thanks and regards
> >
> > Dimpy
> > Dimpy Sharma
> > ETG-Group
> > Tyndall National Institute
> > Cork
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>

[Pw_forum] A problem with pwcond.x

2010-09-07 Thread 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  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 
> 
> 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
>>   
>> 
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>   
> 
> 
> -- 
> 
> 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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[Pw_forum] DOS problem

2010-09-07 Thread Mighfar Imam 
dos.x does it for the whole system (i.e. unit
cell). projwfc.x can do it for the individual
atoms or their electronic states.

-Mighfar Imam
JNCASR, Bangalore.

> Dear all,
>  "dos.x" calculate "density of state per unit
> cell" or "density of state per
> site (atom)"?
> Thanks for your reply
> Mohsen Modarresi
> Ferdowsi University
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] DOS problem

2010-09-07 Thread mohsen modaresi 
Dear all,
 "dos.x" calculate "density of state per unit cell" or "density of state per
site (atom)"?
Thanks for your reply
Mohsen Modarresi
Ferdowsi University
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[Pw_forum] A problem with pwcond.x

2010-09-07 Thread 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 

>  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
>
>
>
> ___
> Pw_forum mailing listPw_forum at 
> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
>
> Gabriele Sclauzero, EPFL SB ITP CSEA
> PH H2 462, Station 3, CH-1015 Lausanne
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] DOS problem

2010-09-07 Thread Stefano de Gironcoli 
density of states per unit cell.

Stefano de Gironcoli - SISSA and DEMOCRITOS

mohsen modaresi wrote:
> Dear all,
>  "dos.x" calculate "density of state per unit cell" or "density of state per
> site (atom)"?
> Thanks for your reply
> Mohsen Modarresi
> Ferdowsi University
>
>   
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>