---------- Forwarded message ---------- From: shamik chakrabarti <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>
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
TiO2_V_initial.struct
Description: Binary data
TiO2_V.scf2up
Description: Binary data
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