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Bad converging of cadmium terminated CdTe with one adatom

Posted: Fri Oct 18, 2013 4:28 pm
by enaderi42
I'm working of CdTe(111) both A-kind & B-kind . B-kind is easy & after some reasonable iteration will be converged (with & without adatom) but A kind surface with adatom dose not converge even after 240x64 hours-processors running. In fact convergence process goes good ahead except for a couple of atoms ( adatom+some surrounding atoms ). For those few number of atoms I should wait many hours without any considerable improvement in convergence.
I use following INCAR file:
NELMDL = 0
NELMIN = 4
NELM = 40
EDIFF = 0.0001
EDIFFG = -0.01
ISMEAR =0
SIGMA = 0.04
IBRION = 1
POTIM = 0.5
IPOT = 0
NSW =500
PREC =Normal
ADDGRID = .TRUE.
IDIPOL = 3
GGA = PE
IALGO=48
LDIAG = .TRUE.
VOSKOWN = 1
LREAL =.FALSE.
NPAR=8
ISYM = 2
ISIF = 2
It would be so appreciated if any one can guide me for fast convergence.

Re: Bad converging of cadmium terminated CdTe with one adatom

Posted: Tue Sep 10, 2024 2:35 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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VASP