[Wien] different lattice constants

[Marzieh Gh]

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
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