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[abinit-forum] heterogeneous slab convergence


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  • From: tim <slaughterhouse_give@yahoo.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] heterogeneous slab convergence
  • Date: Tue, 22 Dec 2009 02:57:01 +0100 (CET)

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?



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