J. George
J. George
@utf shouldn't this tutorial be somehow connected to the documentation? I am a bit confused where to put new tutorials. We would like to migrate our tutorial on the phonon...
I ran the workflow with jobflow on supermuc. Could you also try running the workflow with jobflow remote? I get weird key errors when the lobster job is saved. It...
Mg3Sb2. The rest is not clear as the outputs are not saved. It would need further testing
I tried it with the recent version as well (also your branch). It also failed for me
Approach for `common` sounds very good!
> I do think EDIFF for the static calc should be stricter by default, per @mkhorton's recommendation. So far, I have run relax+static calcs on 285 different orderings (from 26...
Just to shortly add to my last comment, @mattmcdermott : I think one would need to compare the energies resulting from two static runs. comparing the optimization with a static...
@janosh merged something new related to forcefields yesterday (https://github.com/materialsproject/atomate2/pull/611) where there were issues with other forcefield outputs. I fear it might be related.
We can add that check. Same is btw True for `Lepsilon=True` computations. `NPAR=1` needs a lot more memory, however. ELF computations had a bug in one of the latest VASP...
And, @arosen93 , have you seen this? https://www.vasp.at/forum/viewtopic.php?t=16792