[CP2K-user] [CP2K:16171] Orthonormality of MOs in K-point calculations

[hutter at chem.uzh.ch]

Hi

orthogonality for k-points has to be enforced in k space.
AO matrices will be printed in real space.

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: 11/02/2021 10:07PM
Subject: Re: [CP2K:16163] Orthonormality of MOs in K-point calculations

Dear Professor Hutter, 

Thank you very much for your response. I got one more question from your response: Can I manually check the orthonormality of the MOs for K-point calculations myself? I mean if I print out the coefficients (using DFT%PRINT%MO) and AO overlap matrix (from DFT%PRINT%AO_MATRICES%OVERLAP) and compute c^T*S^AO*c, then I should get (almost) 1.000 for the diagonal elements, right?

Sorry, I accidentally sent this message in private too.
Thank you again for your time.

Mohammad.

On Tuesday, November 2, 2021 at 10:46:48 AM UTC+3:30 jgh wrote:
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: hut... at chem.uzh.ch  
Universität Zürich                   
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----cp... at googlegroups.com wrote: ----- 
To: "cp2k" <cp... at googlegroups.com> 
From: "mshakiba.k... at gmail.com"  
Sent by: cp... 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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