[Wien] scan xc functional

[sandeep arora]

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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