Dear Peter Blaha Sir,
Thank you very much for your replay.
For my system there is no experimental or theoretical proof as it is a
magnet. But in my calculations i got minimum energy in magnetic case with
magnetic moment 1.95 bohr magneton.
I want to confirm that this magnetic moment is correct
Step 2) is the correct thing, but at least you should also add a total
energy for M=0.
And if the normal runsp calculation gives you the lowest total energy
compared to all your fsm calculations, this is the proper solution.
However: do you know WHY you want to make a fsm calculation ?
Dear WIEN2k,
I am working on magnetic compound. For my system i got
total magnetic moment 1.95 bohr magneton. Now i want to do fixed spin
moment calculations.
My quires are
1). To do fixed spin moment calculations, first i have to initiate the
calculations in spin
Yes, this is the correct procedure.
On Sat, 29 Mar 2014, Peram sreenivasa reddy wrote:
Dear WIEN2k,
I am working on magnetic compound. For my system i got
total magnetic moment
1.95 bohr magneton. Now i want to do fixed spin moment calculations.
My quires are
Dear Sir,
Thank you very much for your replay.
On Sat, Mar 29, 2014 at 5:55 PM, t...@theochem.tuwien.ac.at wrote:
Yes, this is the correct procedure.
On Sat, 29 Mar 2014, Peram sreenivasa reddy wrote:
Dear WIEN2k,
I am working on magnetic compound. For my system i
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