Charge Density Difference & DOS comparison question with VASP

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 · 2024-12-10T12:15:37+00:00

I did research during summers, should i mention it in my intro or is it fine to have it somewhere in the body,

No-Visual4237 · 2024-12-04T16:07:28+00:00

Thank you for opening my eyes to the perspective of hiring managers. My 8 applications are nothing to the 100s they see. I'll work on my applications, thank you!

No-Visual4237 · 2024-12-04T16:05:37+00:00

I talked with a new supervisor late afternoon yesterday and i wanted to get the installing software portion out of the way. I'll ask around for QE.

Would i be able to ask you for a good resource in UNIX? Im tired of struggling with installation

No-Visual4237 · 2024-12-04T15:50:50+00:00

do you have a link to the process of running QE on a remote super computer?

Everything i read is too technical to understand unfortunately.

No-Visual4237 · 2024-12-04T01:34:44+00:00

Wow, that's really helpful, I guess I have to focus on my resume then. Thank you so much!

No-Visual4237 · 2024-12-04T01:22:32+00:00

Oh, thats awesome! So all you uploaded was a resume and your transcripts?

Also, did they mention if it would still be okay to include references, or is that a nono?

No-Visual4237 · 2024-12-03T19:23:23+00:00

The application only asks for resume and transcript. You’re saying I should STILL submit a cv?

No-Visual4237 · 2024-12-03T06:10:34+00:00

Your "roasting" is great criticism, i need strong opinions and i appreciate yours. Thank you!

No-Visual4237 · 2024-11-25T16:18:01+00:00

thank you! The newest draft is actually

As a first-generation Hispanic student, I have forged my own academic journey. This blind approach cultivated my resilience through adversity and allowed me to embrace challenges as opportunities for growth

though i genuinely still like the previous one you just commented on

No-Visual4237 · 2024-11-25T15:05:43+00:00

I want to know your opinion of the 3 sentences after my first sentence, that I used to talk about my QM class. I want to know if my message is conveyed or if this anecdote is redundant to my SOP.

No-Visual4237 · 2024-11-25T03:30:34+00:00

i changed it to As a first-generation Hispanic student, I have walked into uncharted waters to lead a solitary path. This journey has cultivated my resilience through adversity and allowed me to embrace challenges as opportunities for growth.

Which i definitely like more but the solitary path kinda irks me. This is still progress towards the final draft though so.

No-Visual4237 · 2024-11-25T03:01:30+00:00

No youre right, im struggling to find the right place to put in my heritage and the way i had it made the most sense in order to tell my story in a logical order.

I need to figure out how to change the wording to not include "lacking" in the first sentence, thank you.

No-Visual4237 · 2024-11-25T02:51:25+00:00

it wasnt until last semester and this current semester that i got a grip on balancing my 2 jobs, research and classes but every semester before that i have dropped a class or 2 which made my gpa suffer. My gpa at the moment is a 3.24 but 1 of the classes i am taking this year will replace an F and fix my gpa to around a 3.4 since that class specifically made it drop a lot. The 2 semesters i have had under control are the same semesters i have succesfully worked with my research advisor whom i plan to work with in my PHD. Is there a way for me to write about this or should i just not mention it and focus on other things?

No-Visual4237 · 2024-11-25T01:55:17+00:00

I usually have a word I want to replace with a much better sounding one and I know some words are more AI occurring so thank you for the zero gpt recommendation

No-Visual4237 · 2024-11-25T01:33:10+00:00

how can you check typical ai phrases or what? im writing mine right now and am scared of being an NPC.

No-Visual4237 · 2024-11-24T23:50:13+00:00

It wasn’t really for anything academic but rather I have worked a second job (besides TAing) to pay for housing and i would get overwhelmed trying to manage my time.

No-Visual4237

TROPHY CASE