On 11/13/2013 11:29 AM, saurabh singh wrote:
:MMI002: MAGNETIC MOMENT IN SPHERE 2=1.0879.
It is well known that this compound shows zero moment in ground state
for Low Spin.
Why this is showing non zero moment.
One thing to keep in mind is that you can often stabilize different
magnetic configurations (which you set in ‘lstart’, whose default is
‘up’, not ‘nm’!). These should be compared by total energy.
For spin polarize calculations we apply some field in a particular
direction to split the up and down spin to get the net moment. Is there
any setting in wien2k_13.1 to set the field manually.
You can apply a magnetic field (in some approximation) using ‘orb’ (q.v.
in the UG).
You can force a particular total spin magnetic moment using ‘runfsm’,
and ‘runsp_c’ fakes a spin-polarized calculation constraining both spins
to be the same. A non-sp ‘run’ would, of course, also force zero moment.
HTH,
Elias
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
