[CP2K:8872] Magnetic dipole moments for isolated molecule

lopez tarifa pablolop... at gmail.com
Fri Mar 31 11:52:01 CEST 2017


Thanks so much! 

Regards,
Pablo

On Friday, March 31, 2017 at 10:39:43 AM UTC+2, jgh wrote:
>
> Hi 
>
> yes that is correct. The output (WRONG) should only appear 
> for mixing PBC with the calculation of local dipoles. 
> We have to fix this. Units are a.u. 
>
> 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: lopez tarifa 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 03/29/2017 01:06PM 
> Subject: Re: [CP2K:8872] Magnetic dipole moments for isolated molecule 
>
> Dear Juerg,  
> Thanks for your reply, and sorry for not sending the input at the first 
> place. Here it is attached.  
> I specify in in both sections the periodicity equals to NONE, is that 
> correct? 
>
>   &POISSON   PERIODIC NONE   POISSON_SOLVER MT  &END########  &CELL   ABC 
> 15. 15. 15.   PERIODIC NONE  &END CELL 
>
> Thanks, Pablo 
> On Wednesday, March 29, 2017 at 12:43:33 PM UTC+2, jgh wrote:Hi 
>
>
>
> are you using isolated system boundary conditions? 
>
> This has to be specified in the Poisson solver and the cell sections. 
>
>
>
> If no units are given, CP2K uses atomic units. 
>
>
>
> regards 
>
>
>
> Juerg Hutter 
>
>
>
> -------------------------------------------------------------- 
>
> 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: lopez tarifa 
>
> Sent by: cp... at googlegroups.com 
>
> Date: 03/26/2017 10:40AM 
>
> Subject: [CP2K:8855] Magnetic dipole moments for isolated molecule 
>
>
>
> Dear developers & users,  
>
>
>
> I am trying to get the magnetic dipole moments for a MD of an isolated 
> molecule using the keywords (cp2k.v3.0): 
>
>    &MOMENTS    MAGNETIC T    PERIODIC F    FILENAME DIPOLES    MAX_MOMENT 
> 1    ADD_LAST NUMERIC    COMMON_ITERATION_LEVELS 1    &EACH     MD 8    
> &END EACH    REFERENCE ZERO   &END 
>
>
>
> Then, in my file of dipoles it is written the word WRONG whenever the 
> magnetic dipoles are printed:  
>
>
>
>   Reference Point [Bohr]           0.00000000    0.00000000    0.00000000  
> Charges    Electronic=    -18.00000000    Core=    18.00000000    Total=   
>    0.00000000  Dipoles are based on the traditional operator.  Dipole 
> moment [Debye]    X=   -0.78673664 Y=   -1.88868571 Z=    0.12870598     
> Total=      2.05003743  Magnetic Dipole Moment [WRONG]    X=    2.88714903 
> Y=    0.54149939 Z=    0.38133957     Total=      2.96213959  :  
>
> are they releable? if yes, in which units are supposed to be? 
>
> Thanks a lot, Pablo 
>
>
>
>
>
>
>
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> [attachment "job.inp" removed by Jürg Hutter/at/UZH] 
>
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