[Wien] "x nn" problem

[Lukasz Plucinski]

> Why did my "init_lapw" give the distance between atom 5 and atom 5?
>
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  5)=0.70000 AND RMT(  5)=0.70000
>  SUMS TO 1.40000 GT NNN-DIST= 1.05157

Hello,

Difficult to answer. My guess:

Distance 1.05157 is related to your lattice constant (and maybe you set it
e.g. in eV instead of Ry when typing into w2web).

Maybe the problem is also related to space group and inequivalent
positions, I am not sure.

You should probably attach 'struct' file. There was a discussion few days
ago that the users should provide more information about their problems.
Even if Prof. Blaha and few other experts are able to answer almost every
question with minimum information included other guys (like me) may need
some more. And then Prof. Blaha don't have to answer almost every single
question himself :).

What is the material ? How many atoms you have in the primitive cell ? -
if its like 2 or 4 it would be very easy to find out where the distance
of 1.05157 comes from.

Regards,

Lukasz