[QE-users] extraction of xas spectrum
Dear users: Now I’m working xas spectrum calculation with non-polarized light by quantum espresso. But I’m confused about how to sum polarized xas spectrum to reproduce non-polarized xas spectrum. In vasp home page(https://www.vasp.at/wiki/index.php/XANES_in_Diamond.), extraction of xas spectrum is treated by plot_core_imdiel.sh. but summation ways are 8. For example, in mode=0, sum=*xx+*yy+*zz+*xy+*yz+*zx in mode=4, sum=E(eV)*( *xx+*yy+*zz+*xy+*yz+*zx)**0.5 and so on. Which is the most general way in summation for xas spectrum? Or is there any other way to reproduce non-polarized xas spectrum? Best Regards, Takahisa Ishiyama ___ 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] creating pseudopotentials
Dear users: I’m creating paw pseudopotentials by ld1.x. But I’m confused about the input. With same configuration of electron of C atom, there is different output between with and without test option, I attached inputs with and without test option, and I found only 3s orbitals have different behavior (green line). Which is the correct way, using or not using test option? Best Regards, Takahisa Ishiyama w_test_option.in Description: w_test_option.in wo_test_option.in Description: wo_test_option.in ___ 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] In xspectra calculation by unpolarized light
Dear users: I’m going to calculate spectra for organic molecules. In experiment, incident light is unpolarized. Is Xspectra.x be able to treat unpolarized light? is it able to reproduce the situation if spectra from incident of x-axis with xepsilon=(0,0,1) and (0,1,0) are averaged ? Best Regards, Takahisa Ishiyama ___ 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] about making two core hole pseudopotentials
Dear all, I’m trying to produce the pseudopotential with two core hole using ld1.x. But error occurs and stops. Input and output are attached. %% task # 0 from compute_phius : error # 1 problems with find_qi %% What is wrong in making the pseudopotential ? Thank you, Takahisa Ishiyama Ch2.ld100.in Description: Ch2.ld100.in CRASH Description: CRASH log.out Description: log.out ___ 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
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
[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
[QE-users] xspectra setting
Dear all, This post concerns the xspectra.x codes: I am trying to test xspectra code by reproducing the results for quartz. With core hole, tot_charge =1 is set but in x-ray absorption, charge is neutral because core hole and the excited electron from core to valence cancels out. Should I set tot_charge=1 with core hole ? Thank you, Takahisa Ishiyama ___ 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
