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 <mghoohestan...@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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