tot magnetization
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saidah
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tot magnetization
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?
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nsolomat
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- Joined: Fri Sep 13, 2013 2:12 am
Re: tot magnetization
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...
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...
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saidah
- Newbie
- Posts: 3
- Joined: Mon Jul 06, 2015 10:12 am
- License Nr.: 5-2026
Re: tot magnetization
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
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