[Wien] UNPHYSICAL RMT of atom

[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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