[Pw_forum] distinguish between the isotopes of an element

[Stefano Baroni]

not sure I understand the question either: different allotropes have different structures. just feed the computer with the appropriate structure. what else? am I missing something of your question? are you sure you understand what "allotrope" means and what pwscf (or any other electronic-strucyure code, for that matter) is designed to do? SB

On Jan 16, 2012, at 4:51 PM, mohnish pandey wrote:

> Sorry I mistook isotopes as allotropes. 
> 
> On Mon, Jan 16, 2012 at 6:34 PM, Stefano de Gironcoli <degironc at sissa.it> wrote:
> from the electronic point of view, all isotopes are the same.
> what is different for different isotopes is their mass, which enters in the vibrational contribution to the free energy.
> 
> stefano
> 
> 
> On 01/16/2012 06:08 AM, Mahdi Faghih nasiri wrote:
>> Dear all,
>> How can we distinguish between the isotopes of an elementin pwscf?
>>  
>> Mahdi Faghih nasiri
>> MSC,
>> Guilan University,
>> Rasht, Iran.
>> 
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> 
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> 
> -- 
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> BTech-Mtech, IIT Kanpur
> Senior Project Associate,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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