[Wien] Finding the best Rmt*Kmax and kmesh

saurabh samant saurabhsamant9 at gmail.com
Sun Sep 29 18:45:28 CEST 2013


On Sun, Sep 29, 2013 at 6:04 PM, saurabh samant <saurabhsamant9 at gmail.com>wrote:

> Dear WIEN2k developers & users,
> I have done a energy convergence test to find the best RmtKmax and k-mesh
> for a wide gap semiconductor by following DFT and the family of LAPW
> methods: a step by step introduction by S.Cottenier whose graph I am
> attaching with.
> Are 500 kpoints (whole of BZ) and Rmt*Kmax=8 are good enough?
> Thanking you,
> Yours sincerely
> Saurabh Samanta
>
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