Re: [QE-users] question about upf2plotcore.sh
Dear Paolo
Thank you for replying.
I'll use it in qe-7.1 ver.
Kind regards
-Original Message-
From: Paolo Giannozzi
Sent: Wednesday, October 11, 2023 3:21 PM
To: Quantum ESPRESSO users Forum ;
Ishiyama,Takahisa_石山 貴久
Subject: Re: [QE-users] question about upf2plotcore.sh
I guess you should use the latest version, that contains this fix:
---
Author: Lorenzo Paulatto
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 did not
match the actual tag in the file "
---
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
>
> // { #E3
>
> if ( $1 != "
> in qe-7.1
>
> //,/<\/PP_R>/ { #E3
>
> if ( $1 != "" && $1 != "" ) { #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
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] question about upf2plotcore.sh
I guess you should use the latest version, that contains this fix:
---
Author: Lorenzo Paulatto
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
did not match the actual tag in the file "
---
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
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
// { #E3
if ( $1 != "/,/<\/PP_R>/ { #E3
if ( $1 != "" && $1 != "" ) { #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
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] question about upf2plotcore.sh
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
// { #E3
if ( $1 != "/,/<\/PP_R>/ { #E3
if ( $1 != "" && $1 != "" ) { #E4
I don’t know well shell script, and if the difference is critical.
Which version should be used ? latest one?
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
