magnetic moment

Message

Isha · #1 Post by **Isha** » Mon Apr 06, 2009 12:28 pm

hi everyone!
i am a beginner to vasp, please tell me, how to calculate the magnetic moment,for Fe dimer, i have given the command MAGMOM=4*1,Rwigs =1.5,if this is sufficient to get the magnetic moment?.please tell me how to calculate it

#2 Post by **admin** » Fri Apr 10, 2009 4:44 pm

please set ISPIN=2 and give a reasonable guess for the magnetic moment of each ion, for a dimer you need 2 (not 4) numbers. (read the info about the MAGMOM tag in the manual to learn about the input format).
For Fe, it would be appropriate to set 2*4
To obtain the local moments (written in OUTCAR) , please set LORBIT=11 in addition (if you use PAW potentials) or LORBIT=1 and RWIGS (otherwise)

Isha · #3 Post by **Isha** » Tue Apr 14, 2009 9:37 am

hello

thanks a lot for the answer