How we can choose the K points for Supercell,If iam using 16*16*1 for the relaxation and scf and 18*18*1 for the DOS in Unitcell ,what should be the respective K points for the 4*4*1 super cell,how we can reduce the computing time choosing the optimal K points .also in band structure formation the band obtained from vaspkit and p4vasp showing different K point values (G M K G points mention in KLABEL dat file).
(but the graph structure and cbm and vbm are same).how to resolve these problems and make it a faster simulation
K points
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andreas.singraber
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Re: K points
Hello!
We have an extensive article regarding the k-point selection methods and best-practices on our Wiki: https://www.vasp.at/wiki/index.php/KPOINTS
Selecting k-points for supercells is discussed in the last paragraph here and in this section.
Performance optimization, including parallelization over k-points, is documented here: https://www.vasp.at/wiki/index.php/Cate ... lelization
Band structure calculations and visualization (with labeling) can be performed with VASP in combination with py4vasp, here is an example: https://www.vasp.at/tutorials/latest/bu ... /#bulk-e03. Consider to use the recently added KPOINTS_OPT feature.
Best,
Andreas Singraber
We have an extensive article regarding the k-point selection methods and best-practices on our Wiki: https://www.vasp.at/wiki/index.php/KPOINTS
Selecting k-points for supercells is discussed in the last paragraph here and in this section.
Performance optimization, including parallelization over k-points, is documented here: https://www.vasp.at/wiki/index.php/Cate ... lelization
Band structure calculations and visualization (with labeling) can be performed with VASP in combination with py4vasp, here is an example: https://www.vasp.at/tutorials/latest/bu ... /#bulk-e03. Consider to use the recently added KPOINTS_OPT feature.
Best,
Andreas Singraber