[Pw_forum] PBE PP with Van.Code

[Eyvaz Isaev]

Hi,

It is not completely clear what happens in your
calculations, but I can suggest to decrease mixing
coefficient "damp". I had no problem even for 9 el.

Bests,
Eyvaz.

--- Vasile Chis <cvasse at fy.chalmers.se> wrote:
> Dear PWSCF users and developers,
> 
> I have been struggling with the generation of a
> pseudopotential using 
> the Vanderbilt code. (First time user)
> I'm trying to generate a GGA-PBE ultrasoft PP for
> Cesium. (I know it's 
> not a easy task)
> My problem in generating the PP is the convergence
> of the last state 
> when solving the Sch-equation.
> I've been testing both with 1 valence el. and with 9
> valence el. Both 
> giving the same result.
> 
> Is there anybody how has encontered the same problem
> and have some advice?
> Or is there any of you how has the PBE PP for
> Cesium?
> 
> Sorry if the formulation of my questions/problem is
> kind of diffuse.
> 
> Best regards.
> /Vasile
> 
> -- 
> """"""""""""""""""""""""""""""""""""
> Vasile Chis
> -*Interface Modelling Group*-
> """""""""""""""""""""""""""""""""""""
> 
> 
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