ICHAGR and Magmom setting

[againsmile]

Dear All,

I have a question about ICHARG and MAGMOM tags.

When I calculate spin polarization calculation.

As a first step, I uesd ISPIN=2, ICHARG=2, MAGMOM= 6*6 6*-6

After this calculation, I want to use chargecar file for the next calculation thus, I used ICHARG=1, IPSIN=2, MAGMOM=6*6 6*-6

Even if I used MAGMOM tag at the 2nd calculation, I thought the magnetic moment in the Chargcar will be used.

Is this right? Using this assumption, I calculated and I got a quite accurate magnetic moment.

But, today I tried not to use MAGMOM tag at the 2nd calculation. And the result is far different.

If MAGMOM tag is always used in the calculation, I think Magmom is always reset and this result is not what we want.

Do I have any mistakes? If you have any idea about this please let me know.

Thanks,

[boris]

From what I know, when restarting from a magnetic CHGCAR, you need to comment the MAGMOM line, or VASP will start the calculation using the MAGMOM line instead of the magnetic moments supplied in the CHGCAR file.