[Wien] UNPHYSICAL RMT of atom

[Xavier Rocquefelte]

It seems that you did a mistake in the generation of the case.struct 
file. If you have the structure in VESTA you can export in CIF format 
and then use cif2struct.

Best Regards

Xavier


Le 01/02/2017 à 08:21, Rajneesh Chaurasiya a écrit :
> 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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