[Wien] UNPHYSICAL RMT of atom

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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