I guess you should use the latest version, that contains this fix:
---
Author: Lorenzo Paulatto <[email protected]>
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
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