Dear Prof Victor
My problem is to calculate the band gap at optimized lattice
constant using SCAN functional.
> May I suggest you to elaborate a 2D grid or even a multidimensional grid...
I'll try first to perform geometry optimization for different rmt's,ifft
factors in addition to different rkmax and k-points.(correct me if i was wrong
in interpreting your suggestion).
Thanks
Sandeep
if that is required and examine your main property in the nodes of the
grid?
On Fri, 29 Jun 2018 14:22:06 +0530 Víctor Luaña Cabal wrote
>* sandeep arora [2018-06-29 06:44:48 +0000]:
> Dear wien2k users
> I want to use scan exchange correlation for optimization of binary
> semiconductors(GaP).But the lattice constant varies with Rkmax at third
> decimal place even on increasing rkmax up to 11 and increasing ifft
> enhancement factor up to 4 in case.in0.although the E-V graph is smooth.
> Please suggest some solution to converge the lattice constant with rkmax.
> the results obtained are
> RK
> 8.0 5.4663
> 8.5 5.4651
> 9.5 5.4642
> 10.0 5.4633
Sandeep,
When you have a problem in which several factors are relevant I prefer
exp0loring the several variables that are relevant, You are interested
in the band gap and your exploration so far shows that geometry is most
relevant.
May I suggest you to elaborate a 2D grid or even a multidimensional grid
if that is required and examine your main property in the nodes of the
grid? For instance the distance variable provides a relevant range from
4.5 to 6.0, the RK grid range from 7 to 10, maybe, and so on.
That would be my way of exploring your problem, if I was able to explain
my idea.
Thanks,
Víctor Luaña
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