Total magnetization after restart ...

[icymist]

Hello all,

I have an INCAR as below:

ISTART = 1
ICHARG = 1
ISMEAR = 1
SIGMA = 0.2
IBRION = 2
NSW = 60
ISIF = 3
POTIM = 0.2
LREAL = .TRUE.
LWAVE = .FALSE.
PREC = medium
ISPIN = 2
PSTRESS = 0
VOSKOWN = 1
ALGO = Fast
MAGMOM = 4*0.0 4*2.0 8*1.0 12*1.0
LORBIT = 11

I do not write out the WAVECAR, but write the CHGCAR. After the first calculation, I get a final total magnetization for the system (say -0.5), which at the end of the first ionic step is 4.0.

My question is when I restart the calculation with the previous CONTCAR -> POSCAR and no other changes in the INCAR (since ICHARG=1, the CHGCAR should be read in), how is the magnetic moment in the first ionic step calculated?

I assumed that the total magnetization is made up from the CHGCAR file, but it does not seem to be so.

I observe that the first ionic step magnetization is again near 4.0 and now converges to a different value (say -0.3).

Would it be better to use both the WAVECAR and the CHGCAR from the previous calculation during the restart? Or is just using the CHGCAR enough?

And is there some standard way to get a proper convergence in the total magnetization?

[support_vasp]

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