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. with regards, -- 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
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
