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

[Yukihiro Okuno]

Dear PWSCF users and Dr.Kohlmeyer.

>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...
>

Thank you for reply.
I want to use virtual atom for example Ti and Zr which is 
well used in PZT, and I want to use virtual atom among 
the 3d- trasitional metal, for example, Fe and Co , or Fe and Mn.
I think Fe and Co, for example, their pseudo potential is very similar
because it is neighebor of atomic tables.

So, if we apply the virtual.x and get the message  below, 

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

, is it needed to make the pseudo potential again ? 

Sincerely.



----
Yukihiro Okuno  okunoyukihiro2000 at yahoo.co.jp