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tot magnetization

Posted: Tue Jan 26, 2016 5:25 pm
by saidah
I run LNONCOLLINEAR and LDAU with lattice length a=b=15.4864 and c=11.7382. Total atoms are 192 and only 32 atoms have moment. Thus, I got the magnetization 0.655. But when I tried to double the volume calculation with c=23.4764, the magnetization results is 0. This results sames to be wrong. How can I solve this problem?

Re: tot magnetization

Posted: Thu Jan 28, 2016 10:34 pm
by nsolomat
Are you running a ferromagnetic or antiferromagnetic calculation? When you say the magnetization is 0, does that also mean that all 32 atoms that should have a magnetic moment have something close to 0?

Some things to try out:
1) Start with different POSCAR (maybe a slightly different volume or different relaxed positions).
2) Start with higher magmom initially.
3) Try ISYM=0.
4) Start with nonmagnetic calculation, then use the CHGCAR and WAVECAR for the magnetic calculation with ICHARG=1.

You may have just fallen into a local nonmagnetic minimum...

Re: tot magnetization

Posted: Mon Feb 08, 2016 5:17 am
by saidah
Hi nsolomat,
I run antiferromagnetic calculation.

It is work when I change my POSCAR. Every steps that you told me are working nicely when I used new POSCAR.

Thank you very much :)