[Wien] different lattice constants

[Laurence Marks]

Yes, you will get different lattice constants with different functionals,
and they will be (slightly) different from experiment. That is normal.

On Wed, Aug 5, 2015 at 9:39 AM, Marzieh Gh <mghoohestani18 at gmail.com> wrote:

>
> Dear Prof.Blaha
>
> *       I am running wien version 13 on a machine of type 8 cores with
>
> operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
>
> ifort and math libraries cc.
>
> The purpose of my calculations is to get quantity structure and optic.
>
> I am running this case (KTiOPO4.struct)
>
>
>
>    - The purpose of my calculations is to get quantity structure nd
>    optic.
>    - I am running this case (KTiOPO4.struct) using this input
>
> ·         Certainly give things like XC potential = GGA13,PBEsol,YSPBE0
> &YSPBE0(with opt alpha) &…
>
> rkmax = 6.5, size of
>
> ·         k-mesh = 2*4*2)
>
> ·         But obtain different laatice constants with experimental of
> them
>
> Please help me
> *Best regards*
>
>
> --
> Marzieh Ghoohestani
> PhD Student of Computational Nano Physics
> Nano Research Center, Department of Physics
> University of Technology, Isfahan, Iran
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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