Dear Sir, Thank you very much for your replay.
On Sat, Mar 29, 2014 at 5:55 PM, <[email protected]> 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. >> >> >> >> >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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