Ecut of 150????

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Fm3m
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Joined: Thu Mar 20, 2014 1:26 am

Ecut of 150????

Post by Fm3m » Thu Mar 20, 2014 1:33 am

I'm doing a simple ecut energy convergence of CsPbF3. I'm using HGH pseudopotentials and the zero-T, zero-P structure. My energies don't converge to within 10 meV/f.u. until my ecut is over 150! I have not set the energies to eV, so they should still be in Ha, correct? Is this value of 150 OK?? Thanks in advance.
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ilukacevic
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Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
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Re: Ecut of 150????

Post by ilukacevic » Thu Mar 20, 2014 8:15 am

Well, it has to be since you got it from your convergence calcs. HGH pseudos are know to be very "hard", so it could be that's it's no wonder you got 150 Ha.

Best regards,

Igor
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Fm3m
Posts: 7
Joined: Thu Mar 20, 2014 1:26 am

Re: Ecut of 150????

Post by Fm3m » Thu Mar 20, 2014 2:36 pm

OK, thanks. I am just a beginner with abinit but hadn't encountered cutoffs of more than ~30 or so in the tutorial or forums. Of course, the examples I happened to see were not for first-row elements.
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