freyso

Probably start with the basic stuff: Murnaghan plot for bulk Si? And then maybe energy-volume curve for your material of interest and compare with literature or VASP pot? Silicon shouldn't...

Btw: Jörg is from the "we always have to test the pseudopotentials we use" age (=early bronze age of DFT), so he may have additional hints what to test.

I hope so. No garantuee, since I had tested a few examples, and there is a lot of flexibility in the format (e.g. grid types), that needs to be accommodated.

> ok after having added all the comments I finally understood what it does, but wouldn't it be easier to parse the entire file once and use whatever is needed?...

There currently is an add-on that does it. I haven't interfaced it to pyiron yet (and it also needs the wavefunction files). However, it might be an alternative idea to...

Yes, presently access to the "longrun" qos is limited to users who asked for it. I think it makes sense to have a separate "queue" setup for such long jobs...

> @freyso is this the queue you are talking about? > > `cmti_large: {cores_max: 1200, cores_min: 40, run_time_max: 345600, script: cmti_large.sh}` Yes and no. In principle, cmti_large.sh does specify the...

Don't change time limits so lightly! It will cause a lot of trouble for people who rely on the current default of 4 days! In my experience, it is impossible...