[Pw_forum] 答复: Problem in turbo code

[LEUNG Clarence]

Dear Iurii,


Can turbo_EELS be used in Spin-polarized, metallic case or the system with odd electron?


Many thanks.


Best regards,

LIANG Xiongyi

________________________________
发件人: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> 代表 Timrov Iurii <iurii.timrov at epfl.ch>
发送时间: 2017年8月17日 15:58:37
收件人: pw_forum at pwscf.org
主题: Re: [Pw_forum] Problem in turbo code


Dear Liang Xiongyi,


- Spin-polarized case is not implemented in turbo_lanczos.x and turbo_davidson.x.

- If your system is metallic (no gap), this is also cannot be studied with the aforementioned codes.


> What should I do?


The only solution I see is to implement what is needed.


Regards,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
CH-1015 Lausanne, Switzerland

________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of LEUNG Clarence <liangxy123 at hotmail.com>
Sent: Wednesday, August 16, 2017 2:24 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Problem in turbo code


Dear QE users,


Now, I use turbo_lanczos.x to calculate the absorption coefficient.


However, I found that Only non-polarized systems are allowed.


My system has odd electron, so I can not use non-polarized calculation (nspin = 1, occupations = fixed )


What should I do? And How can I get absorption coefficient of the system with odd electron ???


Many thanks.


Best regards,

LIANG Xiongyi

CIty University of Hong Kong
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