[Wien] supercell calculation not converging

[Lyudmila Dobysheva]

On 02.03.2015 23:37, saurabh samant wrote:
> 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.

How many iterations? Better make
grep :ENE *scf
grep :ENE *scf
grep :MMI001 *scf
grep :MMI005 *scf
and send them.

For such a large system, I'd prefer to start from lower RKmax (maybe 6, 
6.5), though take a little larger number of k-points, not one k-point.

Best wishes
   Lyudmila Dobysheva
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