[Wien] Finding the best Rmt*Kmax and kmesh

saurabh samant saurabhsamant9 at gmail.com
Sun Sep 29 14:34:52 CEST 2013


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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