[Wien] Fwd: Ghost band error in volume optimization of TiO2

[shamik chakrabarti]

---------- Forwarded message ----------
From: shamik chakrabarti <shamikphy at 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 at 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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