FYI, that's the "I 41/a m d [origin 2]" setting [1] that you see in
SETSTRU [2].
[1]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15236.html
[2] http://www.cryst.ehu.es/cryst/setstru.html
On 2/1/2017 1:31 AM, Peter Blaha wrote:
I guess it was explained some time ago.
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
<rajnano2...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: Wien@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 th
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
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
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