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

Hossam Elgabarty hossam.e... at gmail.com
Wed Jan 6 11:01:40 CET 2016


Thank you for fixing this issue, and many thanks for cp2k in general.

On Monday, January 4, 2016 at 5:11:35 PM UTC+1, jgh wrote:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Hossam Elgabarty 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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>
> [attachment "hf.cp2k" removed by Jürg Hutter/at/UZH] 
> [attachment "2.2.out" removed by Jürg Hutter/at/UZH] 
> [attachment "2.7.out" removed by Jürg Hutter/at/UZH] 
> [attachment "2000_annealed_last_frame_within_4.0.xyz" removed by Jürg 
> Hutter/at/UZH] 
>
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