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When doing relaxations of magnetic atom on nonmagnetic atoms surface, I set ISPIN=2 and big value of MAGMOM which was 8 for magnetic atom and 0 for nonmagnetic atoms in the INCAR file. But it still converged to a nonmagnetic state which had mag=0.02 in the OSZICAR file. Does someone know the reason?

sometimes the convergence to the magnetic solution is better if you
-- start from the non-magnetic groundstate,
-- keep CHGCAR and WAVECAR and
-- continue with
ICHARG = 1
ISPIN =2
set in INCAR.
Have you tried this approach as well?

With VASP 4.6.28, I have done following:

1) relaxation of the system without spin-polarization.

2) calculate accurately total energy (ISMEAR=-5 etc.) without
spin-polarization; and I kept CHGCAR and WAVECAR for next run.

3) ran again, with only change in INCAR: ICHARG=1 and ISPIN=2.

The output of VASP then says: Should I worry about this changed number of bands?
Should I run everything again with NBANDS = 39
enforced manually in INCAR?

Thanks,
Rob.

if any of the calculations parameters do not match, reading the WAVECAR file will be skipped. If you want to read it though, you have to set NBANDS=39 in the non-spinpolarized run explicitely.
However, you can as well continue from CHGCAR only if you start spin-polarization.

I am confused about how to reach magnetic state from self-consistently converged nonmagnetic solution. As the user "look" got nonmagnetic solution even though he used ISPIN=2, in that case does he need to start the calculation with ISPIN=2 ICHARG=1 or he first needs to get ISPIN=1 nonmagnetic state and then start from this nonmagnetic state by ISPIN=2 ICHARG=1? In this case as Rob said NBANDS needs to be set by hand. If to start from nonmagnetic state reached by ISPIN=2 calculation, how a calculation starting from this solution will be different as CHGCAR already converged with ISPIN=2 condition.

Thanks for any clarification


<span class='smallblacktext'>[ Edited Mon Nov 13 2006, 06:02PM ]</span>