[Wien] Reply to the query about the C/A optimization of an ABX_3 type halide perovskite in WIEN2k.

Piyush Kumar Dash piyush23_rs at phy.nits.ac.in
Tue Mar 11 20:19:45 CET 2025


Thank you for your response Mr. Gavin Abo,
Your reply was very helpful, now i have the clarity about the conventional
unit cell volume given in the .outputeplot file. I calculated the hexagonal
unit cell volume and it perfectly matches with the fixed volume I had set.
Can you shed some light on my 2nd query as I am still unable to fix this
problem?
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