[Wien] Supercell calculation is not converging

shamik chakrabarti shamikphy at gmail.com
Mon Sep 5 11:33:19 CEST 2011


Dear wien2k users,

        I have performed a 56 atom / unit cell calculation for a
ferrimagnetic material. It was well converged both in energy and charge by
60 iterations. 14 K points were used for this calculation. Then I have
generated a 2x1x1 supercell having 112 atoms / supercell. This was done to
achieve better experimental model as obtained through Rietveld analysis.


More information about the Wien mailing list