7 Questions 4 Answers 0 Followers
Questions related from Yong Sik Lym
I heard that as the value of "num_iter(tag in wannier 90)" is higher, spread of Wannier function(=WF) is gradually lower in wannier 90. If so, is this procedure that minimize the spread of WF...
14 July 2024 4,574 0 View
Hello ~ I'm currently beginner using Wannier90. My target molecule is "EuTiO3". The electron configuration of this molecule is as follows: Eu: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6...
07 May 2024 2,010 1 View
Hello~ I got Lowdin charge distribution from Quantum espresso calculation. But I have a difficulty in converting from Lowdin charge to partial charge... The formula is " (partial charge) =...
25 April 2024 9,378 0 View
Hello~ I'm currently finding a ONCV(Optimized Norm-Conserving Vanderbilt) pseudopotential of Eu atom which has a localized f-orbital. But no matter how much I search in online, I can't find...
05 February 2024 1,168 0 View
These days, I'm having a trouble in atomic relaxing of "EuTiO3" with tetragonal symmetry using Quantum espresso 7.1 for a period of more that a week. This material have a transverse optical mode...
04 December 2023 6,807 0 View
Hello~ Now, I'm calculating with a Quantum Espresso program I want to need Eu pseudopotential file with 4f orbital information. But I couldn't find that file, no matter how much I search on the...
23 November 2023 4,558 4 View
Hello, I have a difficulty in lattice relaxing of the EuTiO3 material with Quantum Espresso 7.1 version. EuTiO3 material is antiferromagnetic. Eu atom of this material have 4f-shell electrons and...
22 November 2023 6,443 2 View
