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Strain and KPOINTS

Posted: Wed Mar 16, 2016 5:46 am
by markmick
I'm straining a MoS2 molecule. Because the BZ zone k-points at K and K' change are under strain, I created a KPOINTS file that includes K-prime. However, my bandstructure diagram does not show any change in size at K and K'. There should be a change, since the reciprocal lattice is no longer symmetrical. I am running the appropriate ICHARG = 11 parameter in INCAR. My POSCAR file definitely contains strained positions from unstrained. Any suggestions? I thought this would be fairly easy to do.

0.333333 0.333333 0.000000 ! K
0.000000 0.000000 0.000000 ! G

0.000000 0.000000 0.000000 ! G
-0.333333 -0.333333 0.000000 ! K'

Thanks,
Mark

Re: Strain and KPOINTS

Posted: Thu Sep 12, 2024 6:56 am
by support_vasp

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.

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