[Wien] scan xc functional

[Víctor Luaña Cabal]

* sandeep arora <sndp.arora at rediffmail.com> [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
--
    .  .    "Never let your sense of morals prevent you from
   / `' \   doing what is right." 
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\  
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===================================+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:  <victor at fluor.quimica.uniovi.es>  ! a comitee equals the CI of its
! phone: +34-984080927    fax: +34-985103125 ! worst divided by the number
+--------------------------------------------+ of members
 GroupPage: <http://azufre.quimica.uniovi.es/>
 Articles:  <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es>
 git-hub:   <https://github.com/aoterodelaroza>
 ORCID: 0000-0003-4585-4627; RID: H-2045-2015