Your struct file is wrong. The RMTs are much too small.

Ang -- Bohr ???

On 12/29/2016 01:39 PM, shamik chakrabarti wrote:

---------- Forwarded message ----------
From: *shamik chakrabarti* <shamik...@gmail.com
<mailto:shamik...@gmail.com>>
Date: Wed, Jul 27, 2016 at 8:01 PM
Subject: Ghost band error in volume optimization of TiO2
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>>


Dear wien2k users,

                       I have tried to optimize the volume of TiO2
(anatase) by starting with -10% to 10% with a difference of 5% of the
initial volume. While in the first iteration itself ghost band error
arises. I am attaching the TiO2 struct file & scf2up file herewith this
mail. What could be the sources of error & what is the solution for it?

Any response in this regard is highly appreciated.

In this regard, can anybody send me the correct structure file for
Anatase TiO2?

with regards,

--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA



--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA


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