[Pw_forum] Problem in turbo code

[Timrov Iurii]

Dear Liang,


> How can I get the input description of turbo_EELS?


"turboEELS - A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra
using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory"
Authors: I. Timrov, N. Vast, R. Gebauer, and S. Baroni
Source: Computer Physics Communications

Volume: 196

Article Number: 460

Published: 4 JUNE 2015


You can find examples in quantum-espresso/TDDFPT/Examples, namely:

EELS-Ag-USPP-GGA

EELS-Al-NCPP-LDA

EELS-Bi-NCPP-LDA-withSOC

EELS-Si-NCPP-LDA


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: Thursday, August 17, 2017 11:04 AM
To: PWSCF Forum
Subject: [Pw_forum] ??: Problem in turbo code


Dear Iurii,


Thanks for your reply.

How can I get the input description of turbo_EELS?


LIANG Xiongyi

________________________________
???: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> ?? Timrov Iurii <iurii.timrov at epfl.ch>
????: 2017?8?17? 16:44:39
???: PWSCF Forum
??: Re: [Pw_forum] Problem in turbo code


Dear Liang,


The turbo_eels.x code can be used for the spin-polarized case (noncollinear case: noncolin=.true.) and for metals.


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: Thursday, August 17, 2017 10:29 AM
To: PWSCF Forum
Subject: [Pw_forum] ??: Problem in turbo code


Dear Iurii,


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


Many thanks.


Best regards,

LIANG Xiongyi

________________________________
???: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> ?? Timrov Iurii <iurii.timrov at epfl.ch>
????: 2017?8?17? 15:58:37
???: pw_forum at pwscf.org
??: 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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