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[Vincent Chevrier <vincent.chevrier@dahn.phys.dal.ca>]

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
>