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[<Marc.TORRENT@cea.fr>]

Vincent,

Yes, Etotal is the correct one;
The modification proposed by Matthieu is to change etotal...

He simply wanted to say that he didn't take time to check that Etotal is 
correct in any case.
But I confirm that Etotal is correct in any case.

Marc



-------- Message d'origine--------
De: Vincent Chevrier [mailto:vincent.chevrier@dahn.phys.dal.ca]
Date: ven. 04/09/2009 20:29
À: forum@abinit.org
Objet : Re: [abinit-forum] Etotal versus etotal
 
Hi Marc and Matthieu,

I am now somewhat confused. When using tphysel, which one is correct,
etotal or Etotal?

Contrary to Matthieu's last comment, I thought it was Etotal which was
correct as it was stable with tsmear as shown in the graph I attached in
the last post and as mentioned by Marc. Can anyone confirm this?

Thanks
Vincent

>
>> I further
>> note that the routine which is called (etotfor or prtene) changes due
>> to PAW and a number of other criteria, so it may be that the correct
>> number in your case was etotal, and Etotal was false (using tsmear
>> instead of tphysel).
>>
>>
> No no, I checked that...
> You just have to change eent or energies%entropy and this will be OK.
>
> Marc
>

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