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
FeU.struct
Description: Binary data
FeU.dayfile
Description: Binary data
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