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

yukihiro_okuno at fujifilm.co.jp yukihiro_okuno at fujifilm.co.jp
Thu Nov 15 05:34:33 CET 2007


Dear PWSCF users.

Sorry I wrote  e-mail with wrong title.
So, I tried again e-mail with correct title.


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,


For example1,

from Virtual : error #
different rinner are not implemented (yet)

stopping

2


or  example2

from Virtual : error#
different nqf are not implemented yet

I think example2 may be the pseudo charge part of
pseudo potential , but for example1 is unclear.

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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