[Wien] Regarding PBE Calculation of Al2O3

[apande at iitk.ac.in]

Dear Wien2k users

I am trying to do PBE calculations for Al2O3 by following steps

1. Genrate the structure
Al2O3 Space Group :(167)
      Lattice Parameters: a=4.757 b=4.757 c=12.988
      alpha=90=beta gamma=120
      Positions : Al(0,0,0.35218)  O(0.30625,0,1/4)

Reduce RMT by 0% : This reduces RMT to 1.09 for both atoms
Save file and Cleanup

2. Initialize Calculation

xnn : nn bondlength factor 2
      executed , continue with LAPW

now the error appears that says:

ERROR : Your sphere sizes are unphysically small !!!!
Most likely your structure is WRONG and will lead to crash later. You
should probably stop and recheck your struct file.


The problem is if the RMT is increased by editing struct file manually the
xnn step gives an ERROR where the "sums to" length is more than the "GT
NNN-DIST"length

And if the RMT is not changed there is the sphere size error stated earlier.

Please help

With Regards
Aditya Pande