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-strucyu
Sorry I mistook isotopes as allotropes.
On Mon, Jan 16, 2012 at 6:34 PM, Stefano de Gironcoli 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.
>
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 isoto
You have to calculate the energies of the two isotopes to compare their
stability and there is no automatic way to distinguish between isotopes.
On Mon, Jan 16, 2012 at 10:38 AM, Mahdi Faghih nasiri wrote:
> Dear all,
> How can we distinguish between the isotopes of an element in pwscf?
>
> Mahd
On Jan 16, 2012, at 6:08 , Mahdi Faghih nasiri wrote:
> How can we distinguish between the isotopes of an element in pwscf?
set the correct atomic mass. Note however that the electronic properties
do not depend upon the mass
P.
---
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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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