EDIFFG convergence problem

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musanna_galib · #1 Post by **musanna_galib** » Sat Feb 12, 2022 6:16 pm

Hello,

The force cutoff (EDIFFG =-0.01) is not converging rather fluctuating in the same region ( in the range of -0.9 to -0.3E-02). I set the maximum number of ionic steps (NEW=200) and it reached and I repeated with the CONTCAR again (already repeated 4 times).

Please guide me on why the force cutoff is not converging.

I am attaching OUTCAR and INCAR from my 4th run(ongoing). I am using the CONTCAR from the third run for 4th run.

Thanks,
MG

#2 Post by **ferenc_karsai** » Mon Feb 14, 2022 12:48 pm

Please upload all files (POSCAR, KPOINTS, POTCAR, INCAR, OUTCAR, stdout) according to the forum guidelines.

musanna_galib · #3 Post by **musanna_galib** » Mon Feb 14, 2022 4:21 pm

Hi,
I uploaded all the required files here.

Regards
MG

#4 Post by **ferenc_karsai** » Tue Feb 15, 2022 9:27 am

I looked at the POSCAR in VESTA now. That structure doesn't seem ok. The first 4 layers of Zn look ok, but of course they are fixed within selective dynamics. The atoms in the 6th layer seem to have a gap. Also there are Zn atoms in the Al layer. I think that cannot work properly.

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