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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

On Fri, Sep 4, 2009 at 8:29 PM, Vincent
Chevrier<vincent.chevrier@dahn.phys.dal.ca> wrote:
> 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?
What I said was correct for norm conserving (the use of prtene and
etotfor is a bit complicated). Try the patch I sent, and see which one
of Etotal or etotal is identical to before. You may be right for
Etotal...


Bye

Matthieu


>
> 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
>>
>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Phone : +32 4 366 37 50
Fax   : +32 4 366 36 29

Mail : matthieu.jean.verstraete@gmail.com