[Pw_forum] ld1.x and virtual.x compatibility

[Marino Vetuschi Zuccolini]

Dear Paolo,

On 20 May 2012, at 18:20, Paolo Giannozzi wrote:

> 
> On May 19, 2012, at 17:52 , Marino Vetuschi Zuccolini wrote:
> 
>> I generated the Al PP with the input below with ld1.x [...] and I  
>> used it in virtual.x,
>> but after an error
> 
> an error where? in virtual.x?

the "error" was an error message by the fact that virtual.x was unable to read upf_v1_format, as you said. I understand why browsing files upf_v*_format.

> 
>> I compared the new one Al PP file with one distributed with  
>> espresso [...]
>> The structure of the <PP_*> sections are clearly different.
> 
> IIRC newer PP are written to a different version of the file format
> (there is a tag <UPF version="2.0.1"> or something like this)
> that virtual.x cannot read. You can force the PP file to be
> in the old format using option "upf_v1_format" in ld1.x, though
> 
That's what I need, and next time I will spend more time to read the *.x manual. The problem is solved fully changing which_augfun='PSQ' to  which_augfun='AE' 

Thanks

m.
*******************************************************
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
Researcher / Geochemist
Laboratory of Geochemistry

DIPartimento per lo studio della TErra e delle sue RISorse - Università  di Genova
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