[Wien] supercell calculation not converging

saurabh samant saurabhsamant9 at gmail.com
Mon Mar 2 20:37:44 CET 2015


Dear WIEN2k users,

Plz find the attached struct file of a 2*2*2 supercell. I initialized
it with core-valence separation -7 Ry, RKmax=8, k=1 and other
parameters with default values by w2web. I started the spin polarized
calculation but the calculation doesn't seem to converge even after
many iterations. Plz give any suggestions regarding this. I am also
sending dayfile of first few iterations.

With regards,

Saurabh Samant
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