Magnetic dipole moments for isolated molecule
lopez tarifa
pablolop... at gmail.com
Sun Mar 26 08:40:28 UTC 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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