Hi Gregor

My bad. Yes, I must have had a stray density. Cleaning up an rerunning now seems to be working fine.

Ciao
Terry

Yes, that's great. Thanks Gregor.

Hi Gregor

Can I suggest that the wording of that message might be tweaked a bit? In hindsight I can see what it means, but when I first read it in this thread I had no idea what the touch message meant (even as a full-time linux/unix user for more than two decades! )

Ciao
Terry

Hi folks

Does anyone care to comment about accessing "higher rungs" with fleur?

Ciao

Hi Gregor

Thanks for the advice. I will explore those options.

Ciao
Terry

In out.xml we have:
<basis nvd="23313" lmaxd="14" nlotot="0"/>

I didn't specify any options for the diagonalisation when building. The configuration output tells me that SCALAPACK was found (via MKL), but nothing else that looks like diagonalisation. Is that the info you want?

Here's juDFT_times.json (from a slightly different geometry). Run with 32 MPI processes, each allocated 9 cores (9 OpenMP threads) on 28 core broadwell nodes. So up to three MPI processes per node, 11 nodes.

I would have expected that the H must be covalently bound to O2-, putting (OH)- into the surface. Viewing ZnO as purely ionic it's not immediately apparent to me how that would make a conductive surface.

Nonetheless, I guess that is what I was missing was that even by my own argument the surface should be net charged.

As far as I can see, most of the info about what's happening on the ZnO surface comes from XPS

The added H is me trying to work out sensible terminations.

Zitat von Gregor im Beitrag #4

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It may be that your observation has a physical origin and is not related to a problem of the calculation.

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I was afraid of that. As requested, the relevant chunk of out.xml is attached.

Looking there, I also note that the band gap is very small, which I guess is consistent with unhelpful things happening on the surface.

Hi Gregor

These are 2D film calculations on ZnO.

I've attached two graphs and an input file. The graphs show the core levels for each O atom as a function of the z position. One is for ZnO slabs with attached H2O (some with a single surface decorated, some with both). The other is the problematic case with H atoms attached to surface oxygens. For the H2O case the lattice oxygen levels don't change much with position or thickness. For the surface OH they do. (I have many more of the latter slabs... I've just picked three to illustrate.) The input file is for one of the surface OH slabs, with the geometry quite close to being converged.

Getting the density to converge is quite tricky for the thicker slabs. I need tens or hundreds of iterations with small alphas and straight mixing to get the Anderson mixing to be stable.

Ciao
Terry

Worked a treat. Thanks Gregor!