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.
Bad converging of cadmium terminated CdTe with one adatom
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enaderi42
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Bad converging of cadmium terminated CdTe with one adatom
Last edited by enaderi42 on Fri Oct 18, 2013 4:28 pm, edited 1 time in total.
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support_vasp
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Re: Bad converging of cadmium terminated CdTe with one adatom
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