Your structure is wrong. Such small RMTs are unphysical.
Mixed Ang and bohr ??
Am 27.07.2016 um 16:31 schrieb shamik chakrabarti:
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
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