[QE-users] question about upf2plotcore.sh

[Ishiyama,Takahisa_石山 貴久]

Dear Paolo

Thank you for replying. 
I'll use it in qe-7.1 ver.

Kind regards
-----Original Message-----
From: Paolo Giannozzi <paolo.giannozzi at uniud.it> 
Sent: Wednesday, October 11, 2023 3:21 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Ishiyama,Takahisa_石山 貴久 <takahisa.ishiyama at jp.yazaki.com>
Subject: Re: [QE-users] question about upf2plotcore.sh

I guess you should use the latest version, that contains this fix:
---
Author: Lorenzo Paulatto <paulatz at gmail.com>
Date:   Wed Mar 17 15:04:19 2021 +0100

     upf2plotcore despite its promise did not seem to work properly with UPFv2, i.e. it would not print the radius R because the awk search <PP_R> did not match the actual tag in the file "<PP_R mesh=...>
---
Utility "upfconv.x" in upflib/ of newer QE releases should do the same ("upfconv.x -e ... ") but I don't know how well tested it is

Paolo

On 11/10/2023 06:15, Ishiyama,Takahisa_石山 貴久 wrote:
> 	
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> 	
> 
> Dear users,
> 
> I calculate XSpectra. And I wonder which script is used to obtain 
> initial wavefunction by upf2plotcore.sh.
> 
> Outpit is different using it in qe-6.7 and qe-7.1, especially the 
> numerical value and number of data obtained.
> 
> I found the difference between the versions below.
> 
> In qe-6.7
> 
> /<PP_R /,/<\/PP_R>/ { #E3
> 
>     if ( $1 != "<PP_R" && $1 != "</PP_R>" ) { #E4
> 
> in qe-7.1
> 
> /<PP_R>/,/<\/PP_R>/ { #E3
> 
>     if ( $1 != "<PP_R>" && $1 != "</PP_R>" ) { #E4
> 
> I don’t know well shell script, and if the difference is critical.
> 
> Which version should be used ? latest one?
> 

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216