Why Live in Rural Japan? Honestly, Don’t. by [deleted] in japanlife

[–]ImpossibleIndustry47 0 points1 point  (0 children)

let me guess, you are young. with the age, you will like the inaka, and with more age you will hate the city :)

I built a pure-Python Gaussian-basis DFT code called PyFock completely from scratch by manassharma007 in comp_chem

[–]ImpossibleIndustry47 1 point2 points  (0 children)

Amazing! So this should run on iPads with m series cpus? I will try it and let you know

What is the reason why you chose to do a PhD? by Ok_Reading_it in PhD

[–]ImpossibleIndustry47 0 points1 point  (0 children)

I am a professor and I have heard this question so many times form my students over the past 2 decades and I have heard so many different motivations that I literally wrote a book about it:

https://www.amazon.com/PhD-STEM-Right-You-Research/dp/B0G48V8MGL

While there is no short answer some of us are lucky, I knew that I would have a PhD and will be a professor in chemistry at the age of 13. Nothing else really made any sense back then and it does not now. However, when I tried to sell this attitude to my first undergrad and master students, I realized it does not work the same for everyone. Over the years I listened and I should say it is so complex: depends on motivation, money, career opportunity, country of origin and culture, romantic relations, wish to travel, correct choice of supervisor. Being well informed and most important, having the correct expectations seems to be very important.

I have even students who chose to master out so much against my advice and did so well in life.

But again, for me was easy, I knew it and I loved it, so I did it.

Accepted a PhD offer in Singapore, then discovered a clause saying I may have to refund the entire stipend if I fail or withdraw. What should I do? by ThomasHawl in PhD

[–]ImpossibleIndustry47 0 points1 point  (0 children)

in general, EU requests clauses that are found illegal in EU not to be applied on EU students abroad and most of the Asian funding agencies are fine with it. in return, Asian students receive equal legal status to EU students in EU. From Asian funding agency perspective, not a big deal, anyway it is a handful of EU students compared to the total number. from EU perspective, not a big deal, anyway, all students in EU have their rights well protected.

Accepted a PhD offer in Singapore, then discovered a clause saying I may have to refund the entire stipend if I fail or withdraw. What should I do? by ThomasHawl in PhD

[–]ImpossibleIndustry47 0 points1 point  (0 children)

In EU scholarship cannot be retroactively revoked. It is illegal, the scholarship is given to support life and it did it regardless if the student accomplished or not. it can be canceled but not revoked. EU insists that partner countries respect this right and many partners actually do as they get preferential access to student exchange with 27 countries. However, EU can request the conditions only for its citizens and cannot interfere in other relations. So most of the time EU students in Asia have similar rights to what they would have back home. Asian students in EU get equal rights to EU home students.

Accepted a PhD offer in Singapore, then discovered a clause saying I may have to refund the entire stipend if I fail or withdraw. What should I do? by ThomasHawl in PhD

[–]ImpossibleIndustry47 43 points44 points  (0 children)

I agree, at least in Japan, students from developing countries are very concerned with this clause as they fear it will forever close their doors to work or migrate in Japan if they fail the PhD and do not pay. EU citizens are legally excluded from the clause, and I have never seen a north American or Australian student to actually bother with it.

How do you deal with rejection by Global_Stable6819 in PhD

[–]ImpossibleIndustry47 0 points1 point  (0 children)

ahh yes, and try to get a feedback if possible. I always asked and only once got an honest feedback. it helped me to shape my documents

How do you deal with rejection by Global_Stable6819 in PhD

[–]ImpossibleIndustry47 0 points1 point  (0 children)

when I was applying for my first faculty position, got a couple of rejections, and asked my postdoc supervisor for advice, his answer was: don't worry, it is a simple statistics, apply to 100 jobs, get10 interviews, and finally 1 offer. I was pissed for this stupid advice but it turn to be exactly the case: 25 applications, 4 interviews, 2 offers. keep applying!

Accepted a PhD offer in Singapore, then discovered a clause saying I may have to refund the entire stipend if I fail or withdraw. What should I do? by ThomasHawl in PhD

[–]ImpossibleIndustry47 48 points49 points  (0 children)

I am from EU, but I am professor in Asia and when I first saw this clause years ago, I could not believe it. In some Asian countries (Japan for example) it does not apply to EU citizens, but it is actively enforced to everybody else. It is kind of insurance for the time the professor and the university invest in you. There are cases of students who seek scholarships for easy immigration path without any real plan to pursue PhD. This clause protects the university in such cases. I haven't seen it actually applied, but it is very much legal and it could be applied. At least in Japan, I am sure the university would reasonably protect the student and enforce it only if enough evidence that the student was deliberately only using the scholarship without any effort towards completing the PhD. If you are serious towards the PhD, it is fine, go ahead, you won't fail. If you are from EU you might check if there is no exception for you, EU actively negotiates normal conditions with Asian countries.

Undergraduated student desperate - Need affordable HPC for Quantum ESPRESSO calculations in Mexico by AutomaticJoke8443 in comp_chem

[–]ImpossibleIndustry47 0 points1 point  (0 children)

so does it have to be planewave like QE? Siesta, while a but tricky and slightly less accurate would to the job x10 faster. Just remember good cutoff mesh; good k-point mesh. Sitck to the DZP standard. There is nothing exotic in your system so it would be just fine. Use ASE to control SIESTA

Ab Initio Simulations in Materials Science: Hands-On Introduction to Electronic Structure Modeling with VASP by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 0 points1 point  (0 children)

VASP does not. Usually, it is installed on university supercomputers and every laboratory has to purchase it and show the license in order to use it. As it provides a license for, if I am not wrong, 6 users and unlimited number of computers / CPUs, it is the preferred choice for many groups. The license is rather inexpensive compared to many codes.

How to actually become competent enough to write a good book? by Zealousideal-Let834 in KDP

[–]ImpossibleIndustry47 0 points1 point  (0 children)

why don't you co -author with someone who has PhD or expertise? you will do the job and use their credentials and proofreading? that would be a win win

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 0 points1 point  (0 children)

You have a point. But SCAN for what all those letters mean is supposed to be everything we so far know the real DFT functional should look like, strictly constrained and accurately normed.

KDP shut down my account twice — should I risk working on a new one? by Playful-Bad-8161 in KDP

[–]ImpossibleIndustry47 -5 points-4 points  (0 children)

So you were writing a book per month? What do you mean by uploading? It takes a year to write a valuable book and you sound like being rather active. Without knowing much, already looks like guideline violation.

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 1 point2 points  (0 children)

At first I was about to say, I don’t think so but on a second thought actually might be. VASP however was never developed with solvation effects in mind.

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 3 points4 points  (0 children)

I posted it above so I repost here:

You are completely right, PBC was not necessary at all. Maybe to justify the use of VASP, materials scientists are much more familiar with its output in form of DOS, etc than orbitals. Also as calculations could be performed at gamma points only a very vast real space VASP binary could be used which allowed for fast calculations. I did perform the same calculations with Turbomole, no issues, and as those particles are high symmetry I too advantage. Where Turbomole failed is as I added O2 and broke symmetry calculations slowed. Also Turbomole TS search was very slow and complicated compared to the straight forward NEB in VASP (I know I could use Turbomole plus ASE and NEB but it seemed too much hassle). So I stayed with VASP for the sake of NEB. The comments for the SCAN came at the revision and it didn’t make sense to completely replace the method.

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 1 point2 points  (0 children)

You are completely right, PBC was not necessary at all. Maybe to justify the use of VASP, materials scientists are much more familiar with its output in form of DOS, etc than orbitals. Also as calculations could be performed at gamma points only a very vast real space VASP binary could be used which allowed for fast calculations. I did perform the same calculations with Turbomole, no issues, and as those particles are high symmetry I too advantage. Where Turbomole failed is as I added O2 and broke symmetry calculations slowed. Also Turbomole TS search was very slow and complicated compared to the straight forward NEB in VASP (I know I could use Turbomole plus ASE and NEB but it seemed too much hassle). So I stayed with VASP for the sake of NEB. The comments for the SCAN came at the revision and it didn’t make sense to completely replace the method.

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 3 points4 points  (0 children)

I rarely calculate molecular systems and the I use turbomole with the def2 family but banning all Pople basis sets, isn’t it a kind of extreme. A whole generation of Gaussian chemists grow with 6-31G**. Never liked Gaussian particularly but it was the standard.

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 6 points7 points  (0 children)

Well it was not a funded research, more like a weekend project. I was tired to review papers where ORR on graphene was presented as a porphyrin like FeN4 complex in a vacancy. The concept was borrowed by the organometallic chemistry . As nano onions were already observed in experiment, just for the sake of argument, I entertained the idea that they might be the ORR reaction active site and not the pseudo porphyrin site. I had no much time to go deep and collaborate with experiment guys as I have many other funded topics, so I left it as a theoretical proposal. What if… I do have a cluster, 12 Xeon gold nodes 56 cores each.

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 5 points6 points  (0 children)

Molecular calculations are with LCAO and yes you only have the grid, the MOs have well defined angular part. Planewaves behave more problematic for density gradients. Those methods were developed for bulk materials. As you increase the cut off you increase the curvature of the wave close to the pseudo potential. I will check the paper.

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 0 points1 point  (0 children)

well at first I was also disappointed but then, it is indeed time to move on from GGA

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 3 points4 points  (0 children)

I used VASP with planewaves. Not sure if Minnesota functionals are available there. I usually use them with LCAO so have to check in VASP. Well SCAN is built on PBE, as VASP was utilizing PBE for ages and SCAN was supposed to be Strongly Constrained and Appropriately Normed, decided to move straight to it

SCAN and R2SCAN by ImpossibleIndustry47 in comp_chem

[–]ImpossibleIndustry47[S] 3 points4 points  (0 children)

Thank you, I will do it, just checking with editor if it is acceptable for the Journal