I think the parameters for the 141_I41/amd spacegroup in WIEN2k need to
be in the origin 2 setting, but it looks like you have entered them in
the origin 1 setting. You can use Bilbao Crystallographic Server's
SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ] or program like
VESTA [ http://jp-minerals.org/vesta/en/download.html ] to convert
between the two different settings.
On 3/2/2015 12:23 AM, Lyudmila Dobysheva wrote:
On 02.03.2015 08:20, bayarr temuujin wrote:
I am working on TiO2 Anatase and when i run SCF i get semicore
band-ranges too large error. Wien2k version is 13.1. I have attached my
in1, struct, scf files.
I cannot understand the problem.
But I have looked at the structure in xcrysden and IMHO it looks
strange and the interatomic distances are unusual for oxides. Are you
sure in the structure? Wikipedia gives another picture. See attachment.
Best wishes
Lyudmila Dobysheva
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