you are right, a tetragonal cell can not have 48 symmetry operations
the structure is cubic


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Institut of Inorganic and Analytical Chemistry
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Von: Wien [] im Auftrag von Laurence 
Marks []
Gesendet: Donnerstag, 13. Oktober 2016 16:43
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Ghost band error

Did you distort the cell, or is this in the first iteration of the cubic cell 
you attached.

To look at tetragonal distortions you should probably first switch to the 
tetragonal cell (make for instance c different, e.g. 10.862701) and accept the 
change to the cell  in init_lapw (I get I4/mmm).

On Thu, Oct 13, 2016 at 9:28 AM, shamik chakrabarti 
<<>> wrote:
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

Professor Laurence Marks
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