[Re:01] chktyp warning in AkaiKKR

Posted on : August 05, 2026 (Wed) 13:20:30

by root

The atomic positions are wrong. You have to specify the atomic positions in such a way like

0.33753001a 0.18006996b 0.25000000c Co
0.81993004a 0.66246999b 0.25000000c Co
......

or

0.33753001x 0.18006996y 0.25000000z Co
0.81993004x 0.66246999y 0.25000000z Co

depending on if the atomic positions are given in fractional (x.y,z) frame or
fractional (a,b,c) frame, where a, b, c denote the unit translational vectors.

Without a, b, c or x, y, z, AkaiKKR assumes that the atomic positions are given
by just the cartesian coordinates in units of the lattice constant a.