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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