Hi,
I am trying to make an input file for solid fluorine in scf mode using Quantum Espresso. I downloaded the cif file from the website:
http://rruff.geo.arizona.edu/AMS/amcsd.php
and opened the file and converted the cif file to QE input file as shown in the video:
https://www.youtube.com/watch?v=KeNfVr3WeLg
My question is :
Are the values for the K points, ecutoff, etc present in the converted .in file directly taken from the cif file or they are just randomly chosen by the BURAI ?
Thank you @Satomichi Nishihara
Only lattice constants and atomic coordinates are read from CIF.
The other properties are generated by BURAI.
However, k-points is evaluated by lattice constants.