[CP2K:7259] Anisotropic hyperfine coupling tensor is not traceless

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jan 4 17:11:31 CET 2016


Hi

I just submitted a patch that restores the old values for the
anisotropic hyperfine coupling tensors.

thank you for pointing us to this error.

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
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Hossam Elgabarty 
Sent by: cp... at googlegroups.com
Date: 12/21/2015 06:02PM
Subject: [CP2K:7259] Anisotropic hyperfine coupling tensor is not traceless

Hi,

It seems that with cp2k 2.6 and 2.7 I am getting anisotropic hyperfine coupling tensors that are obviously wrong. The tensors are not traceless, and in many cases the diagonal elements are too big. 

Same input file gave valid results with earlier versions of cp2k (at least with 2.4 and 2.2)

For comparison, here is the HF coupling tensor from cp2k release 2.2:
       -0.5364982914        -0.0129779994         1.4359749069
       -0.0129779994         0.9889710999         0.2209070999
        1.4359749069         0.2209070999        -0.4524728084

and here is the one I get from 2.7 (rev16340):
       -0.5367076597         0.0671669740         1.4344471542
        0.0671669740        -6.8050094579        -0.4097927745
        1.4344471542        -0.4097927745        -0.4513052823

attached please find sample input & output files.

Kindest regards,

Hossam




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