[Wien] Problem faced during elastic calculation

[Peter Blaha]

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
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