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

[Gabriele Sclauzero]

On 09/07/2010 11:52 PM, Manoj Srivastava wrote:
> 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.
>>      

Actually, it is the maximum energy, since denergy (in the piece of code 
reported here above by Manoj) should be negative. This is important, 
since energy0 is also needed to perform the basis set reduction (through 
ewind and epsproj parameters, see Doc/INPUT_PWCOND). This basis set 
reduction will result in an accuracy equal to or higher than that 
specified by these parameters only for energies <= energy0 (when ewind 
and epsproj are in a reasonable range).

HTH

GS

>> Mohsen Modarresi
>> Ferdowsi University
>>
>>
>>
>> On Tue, Sep 7, 2010 at 10:50 PM, Dimpy Sharma<dimpy.sharma at 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<http://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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>>>
>>>        
>>      
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-- 

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