[CP2K:7356] Eigenvalue Kpoint.

Matthias May matthi... at gmail.com
Sat Jun 11 14:49:19 CEST 2016


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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: "Albert de J." 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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