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

[Timrov Iurii]

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

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