Dear user,
please provide more details about your calculation (input files, relevant
part of the
output,...) and try to clarify better what is your problem (to me it is not
clear up to
now...).
vicky singh wrote:
> hi
> when i am changing the the E_cut in the DFT calculation for Ni with GGA
> potential sometimes the total magnetization shows a transition and some
> times no transition. can any body help me out
Before starting to use seriously a pseudopotential you should test convergence
of total
energy (and other physical quantities you may be interested in) with respect to
the
parameters which affect the numerical convergence: one of these parameters is
the plane
waves cutoff for representing the wavefunctions (and the charge density if
you're using
ultrasoft).
I think there are many calculations around about Ni: have you tried to dig in
the
literature and see what might be reasonable values of E_cut, and what should be
the
theoretical magnetization (within the XC approximation you've chosen)?
I wish to remember you that posters in this forum are gently asked to provide
their
affiliation and in general using some kind of signature at the end of an email
it is not a
bad idea.
GS
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
| via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511 |
| skype: gurlonotturno |
o ------------------------------------------------ o
