[CP2K:8872] Magnetic dipole moments for isolated molecule

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Mar 31 10:39:40 CEST 2017


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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: lopez tarifa 
Sent by: cp... at googlegroups.com
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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