[QE-users] Convergence criterion of maximally localized Wannier function.

Dear all Hello. My question is related to how to use wannier90. In "wannier90.win" file, I heard that as the value of "num_iter(tag in wannier90.win)" is higher, spread of Wannier function(=WF) is gradually lower in wannier 90. Q1) If so, is this procedure that minimize the spread of WF meani

[QE-users] error: could not find projections block in wannier90.nnkp

Dear all Hello ~ I ask for help here because I haven't gotten help from wannier90 community 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

Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

orum ; Vahid Askarpour 참조: 임용식 제목: Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed" On 02/03/2024 21:37, Vahid Askarpour wrote: > Shouldn’t tprnfor be set to .true. for scf calculations to get the forces? yes, it should Paolo > Cheers, > Vahid >

[QE-users] Problems related to Hubbard potential when vc-relax is calculated

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 spin-polarization. Hence, Hubbard potential U & Hund exchange J values are needed to do "vc-relax".