[Pw_forum] About ecutwfc and ecutrho again
hqzhou at nju.edu.cn
Fri Dec 21 04:39:39 CET 2007
I'm creating and testing pseudopotentials for severval
elements myself. I plotted the E-ecutwfc graphs for
each element, in which the ecutwfc was ranging from 20
to 60 with increament of 5 Ry and ecutrho was set to 600.
If take 1 mRy as convergence criterion, I find that the
total energy for some elements will be convergent at
ecutwfc = 35 Ry while some are around ecutwfc = 55 Ry.
If the material I'm interested in is comprised from elements
with both lower and higher ecutwfc, what ecutwfc should I
set for the material, the higher one, the higher one plus
alpha, or a compromise between the lower and higher?
Dr. Huiqun Zhou
@Earth Sciences, Nanjing University, China
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