How to Perform BAND Structure Calculation in VASP and Analysis with VASPKIT

Greetings, esteemed colleagues! We are thrilled to extend a warm welcome to all of you. In this video presentation, we are excited to provide you with a thorough tutorial that will walk you through the steps of conducting BAND Structure Calculations in VASP and performing Analysis using VASPKIT. We kindly ask for your support by subscribing, showing your appreciation with likes, spreading the content, and engaging in discussions by sharing your valuable insights in the comments section. Your contributions hold immense value for us, and we genuinely appreciate your enthusiastic participation.
With warm regards, SB
Access the File Here: drive.google.c...

[@alduin2418]

You're lifesaver, thank you.

[@dbinfotech]

Thank you, please subscribe my channel ☺️

[@victordp11]

Thank you very much! Keep doing this type of videos please

[@dbinfotech]

Will do!

[@karthigamanivannan7922]

Thank you sir for the clear explanation on the band structure calculation...

[@dbinfotech]

Happy to help

[@kratijoshi4341]

thank you for such an informative video. I would like to know how to calculate band structure (or simply MOs) in case of a molecule. It would be helpful if you can make a video on this or if you can give us some important points.

[@AbhishekPMT]

Your videos are really informative, thank you. I am confused about HSE calculations, can you make a step-by-step video on that. :)

[@dbinfotech]

Sure

[@asleyvithanage6545]

Sir, Thank you very much for making these videos. Could you please make a video about how to calculate die electric calculation ( including optical absorption )

[@phatphamtan6250]

Please, Is the Fermi energy value the same in density of states and band structure calculations? Thank you sir

[@dbinfotech]

Should be same only, please subscribe my channel and like share to your friends thank you SB

[@phatphamtan6250]

​@@dbinfotech What if in the dos and band calculations the fermi energy values ​​are different, for example: -4.400148 in dos and -4.306224 in band

[@eeshaandharia3511]

Can you make a tutorial on Bands calculation using SOC in VASP?

[@karthigamanivannan7922]

Sir should the standardization ( 2nd step)be done only for band structure calculation? I have done optimization, elf, tdos without standardization

[@dbinfotech]

For Band need to do standardization, for others studies no need to standardize the poscar

[@karthigamanivannan7922]

@@dbinfotech thank you sir...now I figured out where I have made mistake... I'll try with standardization followed by scf and icharg=11, lorbit=11...

[@karreddularaja3756]

good morning sir i am beginner how can i resolve below error Error: Failed to read ~/POTCAR/PBE/Mo_sv/POTCAR Please check the setting of PBE_PATH variable in ~/.vaspkit file.

[@dbinfotech]

You can ignore this error, you can manually combine potcar files, I have one video how to combine multiple potcar files. kzbin.info/www/bejne/nHXIk6qHrZebaKMsi=6cdeCyibOxQ6ni19 If you want to correct above error, you have to chage environment variables in vaspkit, in my opinion is not necessary. kzbin.info/www/bejne/i4e0l4Cwl5unY6Msi=b2Q7Kgu0_C-XnXQF you can follow this video, based on this you can make path to potcar file location in vaspkit.

[@anila5561]

IVDW tag is used for van der walls effect. How to check the structure fullfill this criteria

[@karthigamanivannan7922]

Sir for graphene I got band gap (dft d3 method) as 0.0014( very tiny deviation)...is this valid...or should I get exact 0 band gap

[@dbinfotech]

My self also tried graphene band and observed like tiny gap. I think this is fine, we will two digits only.

[@karthigamanivannan7922]

@@dbinfotech okay sir thank you for clarifying my doubt

[@mazharhaleemawan7]

Make HSE06 calculation and soc also on this