[Pw_forum] Error in virtual.x (not implemented rinner or nqf)

[Axel Kohlmeyer]

On Nov 15, 2007 10:04 AM,  <yukihiro_okuno at fujifilm.co.jp> wrote:
>
> Dear PWSCF users.

dear yukihiro,

> I'm now want to use virtual crystal approximation, and using virtual.x
> for making the virtual atom from the pseudopotentials of real atom.
>
> But frequently the errors occurs to with the message below,
>
> example1:

> from Virtual : error #
> different rinner are not implemented (yet)
>
> or  example2
>
> from Virtual : error#
> different nqf are not implemented yet

if you read the recent discussions in the mailing
list archive on using virtual.x, you should see,
that for the virtual crystal approach it is important
that the elements, that you want to mix are as
similar as possible. as a consequence the pseudopotentials
themselves have to be as similar as well.

rinner is the "norm-conserving" cutoff of the pseudo
potential and nqf is the number of Q-functions.
you will most likely have to (re-)generate a matching
pair of pseudopotentials first. this problem is not
as simple to solve as the previously discussed
non-matching grids.

it would be very helpful to know what kinds of
pseudopotentials you want to mix...

cheers,
    axel.



> When such errors  occure, is it not available to use
> the pseudopotential of real atom and remake pseudo potential?
> (If possible I want to use the pseudopotential I have because
> it is reliable to use)
>
> Or is it available to correct part of virtual.f90
> ( for example, in   the case of different mesh  interpotation) ?
>
> Sincerely.
>
>
>
>
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>



-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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