Dear Paolo
Thank you for replying.
I'll use it in qe-7.1 ver.
Kind regards
-----Original Message-----
From: Paolo Giannozzi <paolo.gianno...@uniud.it>
Sent: Wednesday, October 11, 2023 3:21 PM
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>;
Ishiyama,Takahisa_石山 貴久 <takahisa.ishiy...@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 <paul...@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:
>
> You don't often get email from takahisa.ishiy...@jp.yazaki.com. Learn
> why this is important <https://aka.ms/LearnAboutSenderIdentification>
>
>
> 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
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