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[jinhong zhang <zhangjinhong2009@gmail.com>]

maybe it is not right, but maybe it needs large ecut and ngkpt to converge.

 

by the way how is the thickness of your slab?

2009/12/22 tim <slaughterhouse_give@yahoo.com>

I have an scf convergence issue that I cannot solve.  I've done simulations of
bulk ZnS and bulk PbS that converge fine with my pseudopotentials (*.pspnc) and
parameters.  I then try a slab calculation, and the PbS converges nicely, but a
heterojunction of PbS|ZnS doesn't converge, no matter what I try.  I've changed
iscf from 3-7 and 17, I've done diemix = 0.1-1 with iprcell = 145 and 161, or
I've done diemac of 2~4 instead.  I've increased the number of bands, I've
increased the supercell size to get more spacing between atoms.

Is there anything else obvious to do that I'm missing?  How do you solve issues
of convergence?