[CP2K:8855] Magnetic dipole moments for isolated molecule

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 29 12:43:28 CEST 2017


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
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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: 03/26/2017 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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