[Wien] Reg: Fixed spin moment calculations

[tran at theochem.tuwien.ac.at]

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.
> 
> 
> 
> 
>