[CP2K:7356] Eigenvalue Kpoint.

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jan 20 11:12:39 CET 2016


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
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-----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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