[Pw_forum] 答复: Error in Turbo_lanczos.x to calculate the adsorption coefficiency

[LEUNG Clarence]

Dear Dr. Lurii,


Thanks for suggestion, I will try turboEELS.


But I can find the input description of turbo_EELS .


What is the meaning of q ?


How can we get (x y z) 3 Polarization direction ? use the command ipol = 4 ? like the turbo_lanczos?


Many thanks!


Clarence

PhD student

Department of Physics and Materials Science

City University of Hong Kong

________________________________
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3月6日 22:43:42
收件人: pw_forum at pwscf.org
主题: Re: [Pw_forum] Error in Turbo_lanczos.x to calculate the adsorption coefficiency


Dear Clarence,


When posting to pw_forum please do not forget to write your affiliation!


> As far as I know, the turboTDDFT is not extended to metals,


Yes, you are right.


> So we should use fixed occupation in the scf calculation, right?


Yes


> However, if I use fixed occupation in scf, the error is
> ' charge is wrong: smearing is needed  '. Because the system considered is odd electron.

Then you have to use smearing. I think there is no workaround with turboTDDFT for metals: one has to extend it to metals.

> What should I do to calculate the adsorption coefficiency of system with odd electrons.


aBsorption, not aDsorption


Probably you may try to use turboEELS, which is extended to metals. Namely, use very small q (but not exactly zero) and plot the imaginary part of the dielectric function.


HTH


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: Monday, March 6, 2017 9:51 AM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Error in Turbo_lanczos.x to calculate the adsorption coefficiency


Dear PWscf users,


As far as I know, the turboTDDFT is not extended to metals, So we should use fixed occupation in the scf calculation, right?


However, if I use fixed occupation in scf, the error is

' charge is wrong: smearing is needed  '. Because the system considered is odd electron.

What should I do to calculate the adsorption coefficiency of system with odd electrons.

Many thanks,

Clarence

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170307/fd184460/attachment.html>