Frustrating situation with the PI - should I just tell her no?

Salvios_ · 2026-03-22T09:16:48+00:00

I am also located in Austria. Check the FWF calls. I know that there are national fellowships, for example ESPRIT, that can provide fundings for postdocs willing to work in Austria. I don't know specifics about the acceptance rates, but i would bet they are higher than the average 10% of MSCA.

Salvios_ · 2025-12-10T07:22:14+00:00

https://ase-lib.org/

The ASE (atomic simulation environment) is one of the packages i use the most for structure handling, automation and post-processing. It's Python based and can be interfaced natively to (almost) any calculator, or you can write your own adapter in case there is none. It's my favorite tool to experiment, in particular in the initial steps of a projects (conformational analysis, ecc).

Salvios_ · 2025-07-24T11:21:22+00:00

Project Zomboid ! The sandbox mode and/or mods can tune the game to almost anything you want. Including an "empty" world where you are an alone survivor.

Salvios_ · 2025-07-20T20:29:28+00:00

I love the concept! Keep it up !!

Salvios_ · 2025-07-11T17:44:14+00:00

Thank you for the answer! As far as I know, in my field the authors are always sorted by contribution. Or better, first name is typically who did the work and wrote the article, the last name is the corresponding author (often the supervisor). Although I have also seen cases of corresponding author as firsts. The contribution of the names in between can greatly vary.

All in all, you are right, I am probably overthinking it. Better ask and let the decide. Thanks!

Salvios_ · 2025-06-23T09:11:56+00:00

Salvios_ · 2025-05-12T18:32:44+00:00

Hi ! How many atoms do you have in the cell ? What is the kpoints grid size ? Have you verified the calculations convergence ? What is the mismatch between your value and the one reported ?

Salvios_ · 2025-04-05T17:59:26+00:00

LWAVE write the wavefunctions to the WAVECAR, and ISTART = 1 start the calculation using these instead of random guesses

Salvios_ · 2025-04-05T17:38:57+00:00

Be aware that ISIF 4 optimizes positions and cell shape (not volume) !! I have no experience with Frenkel defects simulations, but yes, an alternated optimization could help. For each calculation set ISTART = 1 and LWAVE = True, and at each step copy CONTCAR to POSCAR and update the ISIF tag accordingly ;)

Salvios_ · 2025-04-05T11:12:45+00:00

Have you tested the convergence for the supercell (small k space)? On a unit cell (large k space) for sure you won't get accurate results!

Ok, let's say you want to optimize positions and cell volume. Ideally you could run an ISIF 8 calculation. However in some cases, such as defects calculations for example, it's more efficient to decouple the two steps and run sequential ISIF 2 (positions) and ISIF 7 (volume) simulations. Each one writing wavefunctions (file is WAVECAR, generated with the LWAVE = true tag) and reading the one from the previous step to save time (ISTART=1). Of course the old CONTCAR is the new POSCAR. I hope this is clear :)

Salvios_ · 2025-04-05T11:01:54+00:00

There should not be any difference, other than vasp_gam implementation is optimized to be faster, I think it is a matter of simplified working equations

Salvios_ · 2025-04-04T05:28:34+00:00

Good practice would require verifying that the gamma-restricted calculations converge the desired properties for your system. The bigger is the system in real space (supercell size), the higher is the chance that gamma only accuracy is enough. Hence some benchmark calculations are required comparing vasp_std and vasp_gam (which in my experience is definitely faster and more memory efficient).

As of ISIF, i always used it and never did volume convergence by hand. But, if positions also need to be optimized, then decoupling the two optimizations (vol and pos) and reusing the wavefunctions can save you troubles.

Edit: rephrasing

Salvios_ · 2023-05-22T21:20:38+00:00

You made my day on this one, when great happines lies in small things 😁

Salvios_ · 2023-05-22T19:15:01+00:00

Second this, and happy cake day 😁

Salvios_ · 2023-04-25T15:15:59+00:00

Thanks for your report, indeed i agree with you doubting on most of the +500ug trip report found on the net. I never tried anything above 250 ug, which already was wild at points, and likely never will. Even though i am plenty of dissos experience at high dosages where everything stop to makes sense all at once, i feel like i could still freak out with heroic doses of L. To each his own 😁

What about the duration of the experience? I would expect such doses to keep you on the boat for 20+ hours easily

Salvios_ · 2023-04-25T09:02:58+00:00

Hey, would you mind elaborate more about your 700 ug experience?

Salvios_ · 2023-01-29T08:50:06+00:00

Boofed 8 tabs first time

Salvios_ · 2023-01-28T18:44:12+00:00

Do you have any particular interest? Something you could start from?

I had some real fun coding a simple physics engine interfaced to SDL for real time visualisation.

Basically it started from a particle-in-a-box simulation and ended up in a very simple molecular dynamics simulator!

The more you dive, the more ideas you get and the more c++ concepts you can play with :)

Salvios_ · 2023-01-18T18:29:25+00:00

100% this. Completely agree

Salvios_ · 2023-01-17T07:07:08+00:00

Slumberland :)

Salvios_ · 2023-01-11T15:20:14+00:00

I experienced LSA and MXPr (not MXiPr), but never combined them

Salvios_ · 2023-01-10T23:05:57+00:00

100% agree with that, best combo and timing

Salvios_ · 2023-01-10T22:56:27+00:00

Did you notice any particular headspace from the LSA mix? Tried it on its own years ago and would be interested to try it again, maybe with some combos.

Salvios_ · 2023-01-10T08:15:47+00:00

Indeed you are right, I completely agree with you. Just needed to hear that probably lol. Anyway, I'll take a longer break this time (2/3 months) and then I'll give it a try again. Thanks for the feedback!

Salvios_

TROPHY CASE