[Wien] Problem faced during elastic calculation

[upasana chauhan]

 Thank you so much sir !

On Fri, Jan 8, 2021 at 10:22 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Most likely the tetragonal distortion splits some atoms.
> Therefore tetra.inst does not fit tetra.struct
>
> Remove tetra.inst  (rm tetra.inst)
>
> and initialize again.
>
> Am 08.01.2021 um 06:52 schrieb upasana chauhan:
> > Dear users,
> > Greetings !
> > I was doing elastic calculations for cubic structure. I found this error
> > while doing initialization for tetra.
> >
> >
> ---------------------------------------------------------------------------------------------------
> > ERROR !!! nstop,iter,tets,test 362 2 9.999999974752427E-007
> > nstop,iter,tets,test 362 1 9.999999974752427E-007
> > You have to change your atomic configuration in tetra.inst
> > ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0000000000000 11 NUMBER OF
> > ELECTRONS NE IZ 8.00000000000000 16 NUMBER OF ELECTRONS NE IZ
> > 53.0000000000000 8
> > You have to change your atomic configuration in tetra.inst or Z in
> > tetra.struct
> >
> ------------------------------------------------------------------------------------------------------
> >
> > Kindly tell the solution.
> > Thanks!
> >
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>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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> -------------------------------------------------------------------------
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