[CP2K-user] [CP2K:16156] Orthonormality of MOs in K-point calculations

[hutter at chem.uzh.ch]

Hi 

it exactly means what is written. The orthogonality of the
orbitals is not tested in k-point calculations. However,
they are orthogonal by construction, unless there is a major
problem in the calculation. 

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "mshakiba.k... at gmail.com" 
Sent by: cp2k at googlegroups.com
Date: 11/01/2021 12:50PM
Subject: [CP2K:16153] Orthonormality of MOs in K-point calculations

Dear CP2K developers and users,

Hi, I have a question about the orthonormality of the molecular orbitals in CP2K when we use K-points. When I use the keyword MO_ORTHONORMALITY in &SCF%PRINT section I get this message in my output:

"K-points: Maximum deviation from MO S-orthonormality not determined"

Does this mean that MOs in the K-points are not normalized? If they are not normalized will that make a problem in K-point calculations type like computing the band-structure? Another question, how can we make sure they are orthonormal?

Thank you very much in advance for your time.

Mohammad.
  
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