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
Strain and KPOINTS
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Re: Strain and KPOINTS
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