[CP2K:7844] Eigenvalue Kpoint.

[hut... at chem.uzh.ch]

Hi

this is not yet possible (from input), but we are working on it.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Matthias May 
Sent by: cp... at googlegroups.com
Date: 06/11/2016 02:49PM
Subject: Re: [CP2K:7844] Eigenvalue Kpoint.

Hi,

so the extraction of band gaps is currently (3.0 or trunk) not possible (with LDA functionals)?

Regards,

Matthias

Am Mittwoch, 20. Januar 2016 10:12:42 UTC schrieb jgh:Hi



k-point energies (forces, stress not fully tested) should work for

GGA functionals using GPW or GAPW.

Printing of eigenvalues, band structures, etc is not yet available.



regards



Juerg

--------------------------------------------------------------

Juerg Hutter                         Phone : ++41 44 635 4491

Institut für Chemie C                FAX   : ++41 44 635 6838

Universität Zürich                   E-mail: hut... at chem.uzh.ch

Winterthurerstrasse 190

CH-8057 Zürich, Switzerland

---------------------------------------------------------------



-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>

From: "Albert de J." 

Sent by: cp... at googlegroups.com

Date: 01/19/2016 03:40PM

Subject: [CP2K:7356] Eigenvalue Kpoint.





Dear cp2k users,



In a PBE calculation with k-points, is there a way to print the Eigenvalue at each k-point? Last time I tested, a few months ago, with the trunk version of 2.6, I could not print the Pdos or the get the eigenvalues. Is this now possible? Is there a special keyword to do that with k-points?

Is it correct to assume that only energy, force and stress is available, in PBE, while using k-points? If not, is there a list of what can be used with k-points?



Thank-you for your help,

Albert.









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