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convergence tests


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  • From: "Jess Kondor" <kondor.jess@gmail.com>
  • To: forum@abinit.org
  • Subject: convergence tests
  • Date: Wed, 26 Dec 2007 10:58:28 -0600
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 Dear all,

   I'm performing convergence tests for the material I am going to study. I use opium generated pseudopotentials. The test on absolute convergence of the total energy shows me that ecut=65 Ry is appropriate value (error on total energy is < 5meV/atom). But I am primary interested in other properties (lattice parameters, electric polarization, etc) rather than total energy. So, I tested those properties vs ecut (from 40 through 70 Ry).  I found that those properties are in very good agreement with available data starting from Ecut = 45 Ry (except one thing - the pressure at low Ecut is very high ~25-70 GPa, and at 70 Ry pressure < 0.01 GPa). So, I am wondering which ecut I should use in my further calculations. I am going to study surfaces of my material.

 Thanks,
    Jess



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