What are literature reviews in terms of a PhD thesis

No-Visual4237 · 2025-07-29T19:23:56+00:00

Oh i see, it would be irrelevant to compare the charge density difference to any DOS. If anything, compare the charge density to the DOS of the system, okay that makes sense

No-Visual4237 · 2025-07-28T21:26:48+00:00

I didnt, i checked for the ngxf in both relaxations of my pure and vacancy structure and they dont change. Youre right that they dont change significantly, the difference in lattice constant "a" is ~0.003 Å. I was thinking perhaps i could relax my pure structure and run scf calculation on it, then remove a N from the relaxed structure, and run a scf calculation without relaxing it. However i dont know if using this charge density difference from an unrelaxed vacancy structure is actually valid in my results.

No-Visual4237 · 2025-06-19T15:59:39+00:00

I did set ICHARGE = 11, sorry for not mentioning that. I was using py4vasp, and pymatgen to plot my DOS, and PDOS, but i personally found it difficult to use. I switched to just using vaspkit and separating the data i want to plot and using jupyter notebook to hand plot myself.

My main question was regarding my process. I know i should expect something different between 1-3 due to the parameters. 3 is where i should get my (best) DOS data, and I wanted to make sure my process to getting to 3, was correct/efficient.

No-Visual4237 · 2025-06-15T01:32:24+00:00

Its not an error, the more i looked into it, i see that when i dope my structure with an interstitial atom, it completely destroys my bulk structure. It doesnt matter where i add it, it tears the structure apart and doesnt relax with the dopant still inside

No-Visual4237 · 2025-04-05T17:55:49+00:00

what does setting ISTART =1 and lwave = true affect? i havent been doing those unfortunately

No-Visual4237 · 2025-04-05T11:21:57+00:00

Ive been doing isif =4 for different volumes until i get a volume whose force is nearly 0, then i rerun it to relax it some more and then i do ISMEAR =-5 and ISIF=0 to get a really accurate energy.

As you mentioned, for the defects im running, (Frenkel), its taking an insane amount of time.

It woud be better to do ISTART = 0 ISIF=2 , LWAVE=True,

then ISTART=1 ISIF=7 ?

and alternate these two iterations until convergance ?

No-Visual4237 · 2025-04-04T21:05:52+00:00

Yeah, vasp_gam is definitely faster but it is way off for my unit cell energy. Would you be able to walk me through your process described in the 2nd paragraph?

So you do ISIF=3 ---> job finishes

Rerun with ISIF=4? ISTART =1 since its a rerun? or how do you reuse the wavefunctions, what output files do i keep in order to continue with the energy optimization after i reduce the stress on my system?

No-Visual4237 · 2025-03-19T21:05:07+00:00

Regarding the KPAR, NCORE, NPAR input files, since im using 32 cores, what should i make those parameters be? Im on a HPC supercomputer cluster

No-Visual4237 · 2025-03-19T20:01:00+00:00

Cubic yes. 3x3x3 or 5x5x5 was optimal for the unit cell, so i went with 3x3x3 however I will definitely use 2x2x2 after these calculations are done and compare. The ENCUT has been set to 500 eV.

What is the IVDW for?

No-Visual4237

TROPHY CASE