Your structure is wrong.
Al2O3 has a rhombohedral lattice. Please read in the UG (struct file)
how to specify such a structure. (also w2web gives you hints about that):
You need to give the hexagonal unit cell (as you did), but the positions
of the atoms in rhombohedral coordinates (you did not do that).
Conversion is possible by using hex2rhomb
On 07/05/2017 08:26 AM, apa...@iitk.ac.in wrote:
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
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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