[Pw_forum] magnetization

[Gabriele Sclauzero]

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

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| Gabriele Sclauzero, PhD Student                  |
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