I guess it was explained some time ago. Anatase has SG 141, and this SG
has "2 settings". Wien2k requires the 2nd (default) setting with an
inversion center at the origin of the cell, but not the ITA setting (see
the Bilbao crystallographic server).
You may need to convert your positions to this setting or use the route
via cif or xyz formats (mind possible rounding problems !).
Am 01.02.2017 um 08:21 schrieb Rajneesh Chaurasiya:
Dear Wien2k user,
I want to compute the electronic properties of TiO2 anatase phase so in
this order, i used the structural parameters
a=b=3.7A and c=9.7A
after doing the process of rmt reduction i found the rmt vales are
Ti=1.38
O=1.24
sum of NN distance is 2.63647 which is close to sum of rmt value.
i also searched in your mailing but same problem found by some other
users but i could not find the proper solution.
I have seen the .struct file in VESTA which is looking fine as per my
knowledge.
So please suggest me where i did wrong in calculation.
-
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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