[Wien] UNPHYSICAL RMT of atom

[Oleg Rubel]

The Ti-O bond length should be about 3.74 Bohr.

Here is a useful resource for the structures to compare:
http://rruff.geo.arizona.edu/AMS/minerals/Anatase


I hope it will help
Oleg


On Wed, Feb 1, 2017 at 2:21 AM, Rajneesh Chaurasiya
<rajnano2012 at gmail.com> wrote:
> 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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