[gpaw-users] LCAO calculations on metallic slabs

[Lasse Vilhelmsen]

Hi Ulrik,

I have not tried running your lcao-relax-structure.py script, but I have attached a slightly modified version which converges in 66 iterations to an energy of -298.605eV with a max force of 1.13eV/A on one of the atoms (see attached output file).

I have changed to a 6x6 kpts grid to make parallization over k-points possible in the computersetup I'm using and then added a mixer, poissonsolver and occupations. I have also changed nbands to -50 to limit the computational demand of the calculation. Furthermore I changed h to 0.20 to make the calculation quicker, but I wouldn't expect that to influence the convergence much.

Best Regards
Lasse Vilhelmsen


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On Sep 30, 2011, at 11:27 AM, Ulrik Grønbjerg wrote:

> Dear fellow GPAW users,
> I would like to do calculations on slab containing Pt and Ca, but I encounter two, probably related, problems. First of all, the energies are obviously wrong, with total energies of +100 eV for the slab, in contrast to -350 eV that I get from regular GPAw calculations. The other problem is that the LCAO calculation will often fail in finding the Fermi level at some point. I have attached the script setting up the system, and the script I use to run the LCAO calculations. 
> 
> I am not especially familiar with LCAO calculations, so I might very well be missing something basic, and any help will be greatly appreciated.
> 
> Best regards,
> Ulrik Grønbjerg Andersen
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