The number of k-points needed depends upon:
a) Whether you are doing a pre-convergence, e.g. MSR1a or a final
convergence.
b) The size of the cell
c) Whether you have a metal or an insulator (partially occupied states at
E_F)
d) The atomic number -- high Z can converge worse -- and whether you
How many k points should be selected for 8 parallel processors selection in
wein2k..What is general relation between the two?___
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Thanks for your kind reply.I am trying to run GaN supercell with 12 parallel
processors. But want to know about k points for this.Please also guide me about
RTMAX
Original message From: Laurence Marks
Date: 3/12/19 7:34 PM (GMT+05:00) To: A Mailing
list for WIEN2k users
RKMAX is well described in the User Guide.
In general I don't hold the hands of people doing simple calculations such
as a GaN supercell, and I don't think other people will either -- unless
you want to pay?
Research involves working things out for yourself, and only asking the
harder questions
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