QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: markmick on July 28, 2016, 05:49

Title: Strain, POSCAR's and KPOINTS
Post by: markmick on July 28, 2016, 05:49

With VASP files, when applying uniaxial strain to a TMD, like MoS2, the POSCAR will change.  I can do this.  But does the reciprocal space path points in  KPOINTS also need to change? 

For example, the Kappa point of (1/3, 1/3, 0).  Should I leave the chosen KPOINTS path alone (G, M, K, G or whatever), or do I shift need to shift Kappa by the chosen strain amount? 

The high-symmetry points will change as the unit cell changes, but does VASP deal with that through the POSCAR, or does KPOINTS have to be shifted.  Hope this question makes sense.

Thanks,
Mark

Title: Re: Strain, POSCAR's and KPOINTS
Post by: Umberto Martinez on July 28, 2016, 08:50

This question is very much related on how vasp code works, as you also pointed out. You need to direct this question to VASP support :)