* sandeep arora <sndp.ar...@rediffmail.com> [2018-06-29 09:29:52 +0000]:
>
> 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).
Sandeep,
Of course, you decide how to do your project. Determining which parameters
influence most your final objective is my zero-th step in a project.
Best luck,
Víctor Luaña
--
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==(((==)))===================================+ 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 !
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