[Pw_forum] spin dope

[Srijan Kumar Saha]

  Dear Paolo,
  Thank you very much for your helpful reply.
  Regards,
  Srijan

  Department of Physics
  CCMT
  India

  P.S.  Could anybody please give me some useful references of
  the published papers on spin-dpoed calculation in metal using PWSCF????
  or which particular code infact calculate "Total Magnetization" in
PWSCF????
  or any good tutorial  on  the usage example and algorithm
  for "Total Magnetization"  calculations??????????????



On 6/24/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Jun 24, 2007, at 14:36 , Srijan Kumar Saha wrote:
>
> >   Is it possible in PWSCF to add a certain number of free carriers
> >   with a given spin (say only up spin electrons) in a particular
> > metal???
> >   Which input flags I have to tune for that???
>
> tot_magnetization (or, as an alternative, multiplicity) + tot_charge.
> Obsolete but still working: nelup/neldw + nelec
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
>
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