[Pw_forum] About fhi2UPF.x

[Gabriele Sclauzero]

Il giorno 13/ott/2010, alle ore 16.52, Paolo Giannozzi ha scritto:

> shudong wang wrote:
> 
>> I want to use fhi2upf.x to convert 27-Co.LDA.fhi to upf format, but I 
>> have some questions:
>> 1.What the wavefunction1-4 should I write? 
> 
> you should ask this to whoever generated that pseudopotential.
> The FHI format does not contain all the info needed to be used
> with other codes.
> 
> You should in any case know how many valence electrons there
> are. Occupancies are used only for starting the calculation
> and are not critical. The correct angular momentum is important.
> I think it is s,p,d,f, in this order, but no warranty.

I think Paolo is right: for every element, in the corresponding PP there is one projector per angular momentum l, for l=0,1,2,3, and they should be stored in that ordered.

To check that everything is OK, one could first convert from FHI to UPF (as you already did), then extract the wavefunctions using read_upf_to file.x .
The wavefunctions on output can be compared to those obtained from an all-electron calculation for the same element, to see if they match for r > r_core.


HTH


GS




> 
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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