[Wien] Reg: error in supercell calculation

[Stefaan Cottenier]

Rerun

instgen_lapw

and accept the new case.inst (the error appears because you are still 
using the case.inst corresponding to the atoms in the structure file 
before making your changes).

Stefaan


On 21/04/2013 12:16, shwetha gummula wrote:
> Dear Prof. Peter Blaha & WIEN2k Users,
>                          I am doing supercell calculations for the
> orthorhombic system of ABC3 type with space group cmmm (65). I created
> supercell of 2x1x1, (A-2, B-2, C-6 elements created) i removed one
> element (B1) in order to create vacancy and i replaced one atom (B2-E)
> with other element. While initializing i accepted the new struct file
> but it is giving error
>
> ERROR !!! nstop,iter,tets,test 362 3 9.999999974752427E-007
> nstop,iter,tets,test 362 2 9.999999974752427E-007
> You have to change your atomic configuration in super.inst
> ERROR !!! NUMBER OF ELECTRONS NE IZ 29.0000000000000 28 NUMBER OF
> ELECTRONS NE IZ 32.0000000000000 28
> You have to change your atomic configuration in super.inst or Z in
> super.struct
>
> I am not getting what change i have to do in case.inst file in order to
> have one element as vacant.
> Please help me regarding this.
>
> Thanking you
>
>
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