[QE-developers] 回复: Some questions about pp.x(elf.f90) code

[杨 冬]

Perhaps I can provide some examples for ELF or other real space functions. It seems that spin polarised form is not included in the ELF subroutine, I doubt that it will underestimate the localization of some magnetic systems.

________________________________
发件人: Paolo Giannozzi <p.giannozzi at gmail.com>
发送时间: 2021年1月16日 8:31
收件人: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
抄送: yangdong297056853 at hotmail.com <yangdong297056853 at hotmail.com>
主题: Re: [QE-developers] Some questions about pp.x(elf.f90) code

You are correct, the code is not. Once upon a time rho(:,1)=spin up, rho(:,2)=spin down components, but then we moved to a different logic: rho(:,1)=total charge, rho(:,2)=spin polarization. Apparently that piece of code was forgotten. Thank you for reporting it

Paolo


On Sat, Jan 16, 2021 at 8:31 AM 杨 冬 <yangdong297056853 at hotmail.com<mailto:yangdong297056853 at hotmail.com>> wrote:
Hi, all

I'm trying to add DORI analysis(DOI: 10.1021/ct500490b) and other functions into pp.x code(QE 6.7),  but I'm not sure that rho%of_r(:,1)(from PP/elf.f90) is the total electron density or the spin-up electron density. In my opnions, rho%of_r(:,1) means total electron density(by reading PP/punchplof.90) and there is no need to put the total (up+down) charge density in rho%of_r(:,1) in the subroutine do_elf and do_sl2rho. I am not sure whether I understand it correctly.

Best regards,

Dong Yang

JSG
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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