[Q-e-developers] About the upf2plotcore.sh in XSpectra calculation

[Paolo Giannozzi]

On Tue, 2015-02-03 at 06:38 +0800, huangxu1706 at sina.com wrote:

> So I'm wondering if there is any specific "requirement" for the choose
> of USPP in xspectra 

>From INPUT_XSPECTRA:
"Since xspectra.x uses GIPAW reconstruction of the all electron
 wavefunction, the pseudopotential needs to contain information 
 about GIPAW reconstruction."
It is also stated that the upf2plotcore.sh script works only for
UPF v.1 format.

Paolo

> calculations. There are many different Fe-USPP in QE website. Do you
> know which of them can be used to generate Fe.wfc?
> 
> 
> Thank you,
> 
> Xu Huang 
> 
> 
> 
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222