[Wien] Reg: error in supercell calculation

[Gavin Abo]

> >   sgroup    (16:17:52) warning: No literal name specified for atom 2.
>          Using Z value as identifier.
The warning suggests that in StructGen, the first box next to Atom 1 (or 
2) is likely empty, when it should contain the name of the atom.

>
> >   lstart    (16:18:48)   SELECT XCPOT:
>   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>                 5: LSDA
>                11: WC-GGA (Wu-Cohen 2006)
>                19: PBEsol-GGA (Perdew etal. 2008)
> 5
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>   ALTERNATIVELY: specify charge localization
>   (between 0.97 and 1.0) to select core state
> -6.0
>  NUMBER OF ELECTRONS NE IZ    29.0000000000000               28
>  NUMBER OF ELECTRONS NE IZ    32.0000000000000               28
The 28 is likely the value in the Z box next to atom 1, which indicates 
that the name of the atom should be Ni.  Due to the first problem with 
the name of the atom, the program likely cannot correctly create your 
super.inst and this leads to these additional errors that occur later.
> LSTART ENDS
> 0.9u 0.0s 0:04.84 20.8% 0+0k 0+3120io 0pf+0w
> 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