[Re:01] magnetization calculation for LaFeO3

Posted on : October 11, 2021 (Mon) 13:02:19

by Hitoshi GOMI

Hello Hong Jian Zhao,

I am not familiar with LaFeO3, but I think you are specifying the atomic positions incorrectly.
In your input file, the atomic positions are given in the Cartesian coordinates.
> 0.990619004 0.038259000 0.250000000 La

However, I think they should be given in the fractional coordinates.
> 0.990619004a 0.038259000b 0.250000000c La

Hitoshi GOMI