[Re:03] Changing natmmx

Posted on : April 01, 2017 (Sat) 12:42:26

by Administrator

Dear Karima,

this depends on the number of independent species (i.e. not equivalent by symmetry, different in atomic numbers, different spin orientations, etc.) of atoms in the unit cell. Also the maximum angular momentum to be consider for each atom. For example if you are calculating perovskite-type KMnF3 with the maximum angular momentum for the scattering t-matrix of 2 (namely, d-scattering), then natmmx=5, ncmpmx=3, msizmx=45, and mxlmx=3 would be enough.

Best regards,

KKR Administrator