[Wien] Reg: Fixed spin moment calculations
Peram sreenivasa reddy
peramsreenivas at gmail.com
Sat Mar 29 14:03:50 CET 2014
Thank you very much for your replay.
On Sat, Mar 29, 2014 at 5:55 PM, <tran at 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
>> 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
>> polarized case after that i have to give the run command like
>> "runfsm_lapw -m 1.95 -ec 0.000001".
>> Is it correct way or give any suggestions?
>> 2). To check weather this magnetic moment is correct or not i have to
>> take different magnetic moment
>> values like 0.5, 1.0, 1.5, 2.0, 2.5, 3.0. For all the values i have to
>> run scf and check the total
>> energy for each fsm value. After this i have to plot total energy verses
>> magnetic moment values. In
>> this plot where i get the minimum energy for a particular fsm value, that
>> magnetic moment value i
>> should have to consider.
>> Is this correct procedure?
>> Please suggest me further.
>> Thank you very much in advance.
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