[Wien] Reg: error in supercell calculation

[shwetha gummula]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130421/02032fce/attachment.htm>