[CP2K-user] [CP2K:16163] Orthonormality of MOs in K-point calculations

[mshakiba.k...@gmail.com]

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 <+41%2044%20635%2044%2091>
> 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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