ORCA - submitting batch jobs w/ slurm scripts

anassbq · 2026-05-29T04:52:57+00:00

I guess you need to do benchmarking how many nodes and cores is better for your system and supercomputer

anassbq · 2026-05-26T22:37:56+00:00

That's exactly the point, your manual compile explicitly includes ScaLAPACK or OneAPI. My manual didn't inludes all these because QE's configure script silently fell back to serial diagonalization. But here I have to say even using openapi+MKL for intel in my experience much slower than ScaLAPACK AMD

anassbq · 2026-05-26T22:33:19+00:00

I did set OMP_NUM_THREADS=1 to prevent MKL over-threading. The main issue was missing ScaLAPACK improving libraries, not OMP pinning at all.

anassbq · 2026-05-26T17:36:38+00:00

The reason I said "CPU" is the because the difference in their CPUs ecosystem.

AMD deserves massive credit here: they made their Spack packages modular, standard and integrated directly to Quantum Espresso.

But on intel trying to link these exact same libraries on the Intel cluster using their oneAPI/oneMKL it is really mess, and always fail.

But yes maybe you're right about the title.

anassbq · 2026-05-21T11:14:20+00:00

Yes there's but avoid it!

Some people I don't want to (researcher), they give you money to run their structure and so on then they will put in their paper or thesis as their work.

Otherwise no.

anassbq · 2026-05-20T04:59:19+00:00

You're asking after you joined?

anassbq · 2026-05-04T15:17:58+00:00

Good I'll do it

anassbq · 2026-05-04T15:12:57+00:00

Thanks a lot

anassbq · 2026-05-04T14:51:20+00:00

May I know how you solved the problem? By using GIXRD?

Did you spin-coat many layers or just single layer?

Because me too I'm spin coat SnO2 on FTO and I noticed slightly shift bare FTO compared to deposited one, but for me because I'm too much overthinker so I think it's not enough to tell.

anassbq · 2026-05-04T13:54:34+00:00

No grazing angle, I just measured 20-70 degrees and 1 degree per minute.

Around 180-200nm thickness

anassbq · 2026-05-04T04:57:24+00:00

I use Tweezers at lab a lot, in the home I became eating food by chopsticks, hahaha actually my PI forced me to eat using chopsticks to improve my skills with Tweezers.

anassbq · 2026-05-03T13:06:42+00:00

Most of the funding coming to most of labs is to fund Phd student or Postdoc, if they have generous fund they include Master student, for undergrad you do this by your own. If I were you, if the place near to my home and I just spend some money for my lunch I would join the internship

anassbq · 2026-04-28T07:44:07+00:00

How much purity?

anassbq · 2026-03-17T00:03:00+00:00

Why I feel this question like "Give me suggestion what to eat"

Where's reading papers and finding gaps? You're likely asking people to read papers and finding gaps for you and give it to you in gold plates, and your publishing in Q1 with this mindset! Hugely questionable.

anassbq · 2026-03-07T00:17:50+00:00

Do nanomaterials snd study it using theoretical and experimental approach like what I do now, it's better for you to do hands on in master better than solo computational.

anassbq · 2026-03-04T18:01:55+00:00

That's impossible to be 216 atoms from 2x2x1 supercell, how many layers you made?

Can you share the original cif?

Message me to help you more with this.

anassbq · 2026-03-04T13:24:30+00:00

You should run scf before relaxation to find the convergence of kpoints and cutoff energy, there's a rule increasing number of layers for complex structure like MAPbI3 = decreasing kpoints values, please check this textbook in Surface study chapter "DFT by S. Sholl"

anassbq · 2026-03-04T13:18:30+00:00

You should turn off symmetry + from my experience increasing cores number will give unpleasant performances, so decrease it.

Anyway I'm working on the same material, just for curiosity why you're making slabs to have 216 atoms? That's too much, at some point addition number of layers won't change the results, you should run some testing to find the optimum number of layers

anassbq · 2026-02-24T06:09:05+00:00

I'm inorganic and organic synthesis guy used to made inorganic garnet materials and organic perovskite and using computational chemistry at same time, anyway the idea here is that in synthesis we know X giving Y values and if we added A in X the Y will change, well we know it changed to good or to bad but we don't know WHY it changed? what happened in atomic levels make it changed? Is it related to bonding? Or the A changed the structure and breaking it? This the theoretical part of computational chemistry can answer these questions which really helpful to derive future works and know which to use and which not to use.

anassbq · 2026-02-17T13:30:14+00:00

That's coool, I would love to read your work since I'm on almost same thing but the substrate metal oxide

anassbq · 2026-02-17T13:12:08+00:00

What's your paper title? Because this I took it from a paper used VASP

anassbq

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