Magnetic dipole moments for isolated molecule

lopez tarifa pablolop... at gmail.com
Sun Mar 26 10:40:28 CEST 2017


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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