[Pw_forum] 答复: Problem in turbo code

LEUNG Clarence liangxy123 at hotmail.com
Thu Aug 17 10:29:47 CEST 2017

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.



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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