My Community

Hi:

I have carried out a super cell calculation of MnSi system. The dimensions of the cell are 5.52, 5.52, and 96.2. The issue that I am facing is that after convergence when I look at the density of states it not correct. I had similar issues whenever I use cell with z axis much longer than x and y. Sometime the calculation never converged or when it converged the results are not correct.

Has anyone encountered similar issue? I am pretty new to these calculations. My questions are: Is it possible to do calculation on cells with short x and y axis (~ 6 Angstroms) and long (around 100 Angstroms) z axis? Or is there any limitation in using VASP for these calculations. My INCAR file is given below.

PREC = normal
ENCUT=300
ISTART=1
ISYM=0
ISMEAR=-5
NEDOS=1000
LORBIT = 11
LMAXMIX = 4
LREAL=Auto

If it is possible to do a VASP calculation on this elongated cell are there any options that need to be added to the INCAR file. I would really appreciate it, if somebody could comment on this particular issue.

Thanks
Deena

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP