Dear wien2k users,
We are trying to simulate tetragonal distortion by
doing c/a optimization of a cubic cell. But it shows ghost band error in
the first cycle itself. What could be the remedy?I am attaching the struct file here with this mail. with regards, -- Dr. Shamik Chakrabarti Research Associate Electroceramics Lab Dept. of Metallurgical & Materials Engineering IIT Kharagpur Kharagpur 721302 INDIA
CFG__last.struct
Description: Binary data
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