The wiki only discusses silicon briefly (I could recreate the results, but it is not explaining how they know that kpoint 15 is the conduction band minimum). This technically seems to work fine, however I am unsure wether the results are correct. What I have tried so far is to generate the kpoints from IBZKPT (as you suggested), and then restarted the calculation with the extracted kpoints and adding the points of interest at the end with a weight of Zero. I am not sure wether the kp-method/Waveder file needs a whole grid in order to function properly, hence I was reluctant to use an nscf calculation with only the kpoints of interest. What I am using (or trying to at least) is this tool: A single step suffices to get the IBZKPT file. Be careful not to unintentionally run a selfconsistent calculation without the use of symmetry, as that can be computationally expensive. Then, the IBZKPT file will contain a list of all k points (instead of only the reduced k mesh), some of which are equivalent according to the symmetry of the system. This might be cumbersome, so instead, you could switch off the exploitation of symmetry in VASP using the ISYM tag and autogenerate the k mesh. You can obtain all k points by applying the spacegroup operations of your system. Lastly, let me comment on the reduced k mesh. Would you mind linking the tutorial you refer to in your question? Note that I am not sure if you require a uniform k mesh for your analysis.
Check out the ICHARG tag to see how to perform a non-selfconsistent calculation. After finding a selfconsistent solution, you can perform a non-selfconsistent calculation and compute the Kohn-Sham orbitals at any list of k points you chose explicitly. adding the high symmetry points explicitly somehow to the calculation, so that I do not even need to find the best approximation anymore?įirst of all, yes, there is a better way. Or is there maybe a smarter way of doing this, i.e. How do I, e.g., find out which point is closest to my L point, which I know is at 0.5, 0.5, 0.5? For a sufficiently dense k-point grid, each HSP point should be approximated close enough. However, I now want to know the effective mass not only at the Gamma point, but at all High Symmetry Points (HSPs).
It generates the effective mass tensor at each k point specified in IBZKPT.
I want to calculate the effective mass tensor using the "mstar" script, which works fine, following the tutorial. I have a question regarding the reduced KPOINT Set generated by VASP.