[Pw_forum] pw2casino + SOC

[Eliya Asmani]

Thanks for your replies.

If you consider the expansion of KS wave functions in the plane-wave basis
we have the form

[image: Inline image 3]

The sum is over a special set of k vectors and energy bands.
I need exactly Cnk (G) coefficients when SOC is considered in our
calculations.

Best,

p. s. Thanks for your attentions. Please send me.

Eliya Asmani,
Postdoctoral Researcher
School of Physics, Institute for Research in Fundamental Sciences (IPM)
Tehran, Iran



On Thu, Dec 7, 2017 at 4:54 PM, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> Non-collinear magnetization is not implemented in pw2casino. There are
> other ways to export the wavefunctions, or to interface the
> wavefunctions from pw.x with other codes; but if you want a more useful
> answer you should provide some detail about what you want to do and how
> exactly you are trying to do it.
>
> kind regards
>
> p.s. I found 5 minutes to regenerate the SG15 ONCV pseudopotentials of
> Te and W with the full-relativistic code, they won't solve this specific
> problem, but I can send them to you if you want.
>
>
>
> On 05/12/17 08:09, Eliya Asmani wrote:
> > Dear all,
> >
> > I have used pw.x -pw2casino in order to extract  wavefunctions. Now I
> > want to add spin-orbit coupling to my calculations, but I get error like
> > this
> >
> > *** Process received signal ***
> > Signal: Segmentation fault (11)
> > Signal code: Address not mapped (1)
> > Failing at address: (nil)
> >
> > How can I obtain the coefficients of plane waves with SOC?
> >
> > Eliya Asmani,
> > Postdoctoral Researcher
> > School of Physics, Institute for Research in Fundamental Sciences (IPM)
> > Tehran, Iran
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
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> Pw_forum at pwscf.org
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>
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