State College is a nice town, Penn State is a nice college. Being out of term time, it was hard to get a true feeling for the place, but it was very picturesque and I had a relaxing week. I also got to meet some interesting people. The WIEN2K electronic-structure workshop itself was quite useful. Not the most straightforward code to get your head around (a dozen or so separate executables to string together), but perseverance will definitely be worthwhile as it gives you access to a plethora of properties than many other codes don’t, and at very high precision. The EELS and XAS spectra look particularly impressive.
An interesting point that came up was the line between a true academic computer program and a commercial code. The WIEN2K guys pride themselves on distributing the full source code, something which VASP, CASTEP and SIESTA also do, but other codes such as CRYSTAL and GAUSSIAN don’t. The new version of WIEN2K promises to be up to three times faster than the current one due to improvements in matrix diagonalization and a better mixing scheme. Playing with that and the new features of VASP5 should keep me busy this summer if the Denver heat doesn’t kill me.