Geometrical Manipulations like VACANCY and DOPING, PSEUDOPOTENTIALS, - BURAI TUTORIAL #2

My second tutorial on BURAI, a GUI for Quantum ESPRESSO.
I explain the tools and features available in the 'Geometry' tab in this video.
I also show how to select a pseudopotential, and some information about Quantum ESPRESSO input file.
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[@zenon1o15]

your videos are A GODSEND, thank you for taking the time to do this!

[@jeyapandis2714]

what a clear explanation....really great ..which is highly useful for beginners...............thank you sir...keep it up

[@dimashd8256]

Hi the tutorial is very helpful. Could you make a tutorial on calculating work function of Al001. Thanks in advance

[@rjsexpertcollegiate]

Error in routine pw_readfile (1): error opening xml data file

[@gounzarimohammed3168]

Thank you for sharing this informations. Please API material doesn't work how can I solve this problem thank you.

[@thespeedkiller007]

really helpful. can you make a video on how to draw layered double hydroxide

[@krmanoj9585]

Hello sir how to decide total charge after doping?

[@krmanoj9585]

Hello sir what u choose total charge in fermi vecuum tab and how?

[@Ashish_AKS]

sir i have tried in burai but when i run the input file i got error pw.exe please help me

[@upasananath251]

Hi sir, i have some doubt. Can i draw the molecule in BURAI? How to submit the job through BURAI in QE? Should i connect the proxy in BURAI?

[@beyondthebounds1029]

Hi, your tutorials are amazing. I have few questions in my mind. 1. Is it possible to upload and read from any downloaded CIF in Burai? 2. How can I create own CIF file? The molecule I searched for was not available on API database. Thanks in advance.

[@PhysWhiz]

Hi Amit, I don't really understand your first question. You can create your own CIF file using VESTA, a great free program. I have made a few tutorials on it. If you know the cell type, lattice parameters and the positions then it can be done easily using VESTA.

[@PhysWhiz]

Also, you can try to find your molecule in other databases like AMCSD, materialsproject.org, crystallography.net, etc.

[@johnconrad4439]

@@PhysWhiz for example i found a .cif file for C60 in crystallography.net, can I use that directly in Burai?

[@arlynsneha5052]

@@johnconrad4439 did you try that ? were u successful in using the .cif file directly in Burai? Can you help me out please!!

[@johnconrad4439]

@@arlynsneha5052 some .cif files from the database dont work when I try to open them in burai. I dont really get myself why this happens. Eventually, I just studied how to build models first in VESTA and then export them as .cif so I can use it in Quantum Espresso

[@gottlieb8295]

Hi Your video is pretty good. Great thanks.

[@DIVYASINGH-bj3ng]

Nice video. Pls upload tutorial for more complex unit cell, say hcp.

[@trtttrtt7995]

Why error in Running the project in espresso

[@gr4542]

It would be great if you could explain or show how to model an hydrotalcite structure with the aid of a supercell.

[@rubayettanveer3479]

You showed how to replace an atom but didn't show how to change related parameters after replacing.

[@marktwigg1504]

I was not able to access the pseudopotential files. When I click on "elements" under "Pseudopotential" is a red box labeled "unknown". I tried downloading pseudopotetial files but did not have any success with that either. Any suggestions folks? Thanks!

[@4ld025]

I had the same problem, but I struggled a lot to fix it. I think the error was that inside the burai. folder there was no access to the pseudopotential files. I had to change the path where I extracted all the info, so the App itself could have access to these files.

[@khageshtanwar5089]

I installed BURAI in Linux but when i m opening any CIF file it doesnt show in pic of the structure!

[@_mustafakaya]

i faced the same problem. Are you using a desktop or laptop computer?

[@angshumangupta9523]

hi! Can we simulate Raman spectra using BURAI 1.3 QE GUI?

[@PhysWhiz]

Burai doesnt have that functionality yet, you will have to do it QE