On Oct 27, 2010, at 23:02 , Eduardo Ariel Menendez Proupin wrote:
> I think it would be helpful and appreciated to keep scf with
> tetrahedron method
it is still working: it is sufficient to comment out a check in PW/
input.f90 .
Anyway, I'll set a les restrictive condition
> It would also b
Hi,
I think it would be helpful and appreciated to keep scf with tetrahedron
method, at least to make accurate SCF calculations.
It would also be fine if the program just don't calculate the forces when
the tetrahedron methos is chosen, and give a warning for the beginners
"forces are not variati
Dear Prof. Giannozzi,
first of all, I'm sorry for the typo. Thank you for the quick reply too!
It is true that Hellmann-Feynman theorem does not work for the tetrahedron
method,
but for scf it should not be a problem. Should it?
2010/10/27 Paolo Giannozzi
> ?? ? wrote:
>
> > according t
?? ? wrote:
> according to changelog-4.2, the tetrahedron method was forbidden to be
> used for scf at *2010-03-25.*
> What is the reason?
forces are not variational, i.e. are not the derivative of the energy.
This shouldn't be a big problem if you do not calculate forces, though.
> Pr
Hi everyone,
according to changelog-4.2, the tetrahedron method was forbidden to be used
for scf at *2010-03-25.*
What is the reason? Probably, the best person to answer the question is
Prof. Gianozzi.
--
Best regards, Max Popov
Ph.D. student
Materials center Leoben (MCL), Leoben, Austria.
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On 10/27/10 3:35 PM, Paolo Giannozzi wrote:
>> Probably, the best person to answer the question is Prof. Gianozzi.
> I don't know any Prof. "Gianozzi". Who is he?
The good-humored, but unhelpful, brother.
nicola :-)
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