[CP2K:8855] Magnetic dipole moments for isolated molecule

lopez tarifa pablolop... at gmail.com
Wed Mar 29 13:06:17 CEST 2017


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 
> <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: 03/26/2017 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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