[Wien] UNPHYSICAL RMT of atom

[tran at theochem.tuwien.ac.at]

The experimental structure of anatase that I used is
a=3.785 Ang and c=9.51 Ang. This led to RMT=1.91 for Ti and 1.73 for O.
Your parameters seem too small, check them.

F. Tran

On Wednesday 2017-02-01 08:21, Rajneesh Chaurasiya wrote:

>Date: Wed, 1 Feb 2017 08:21:16
>From: Rajneesh Chaurasiya <rajnano2012 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: Wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] UNPHYSICAL RMT of atom
>
>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 & RegardsRajneesh Chaurasiya
>Research Scholar
>IIT Jodhpur, India
>Mob. No. +91-9584499697
>              +91-7610950803
>
>