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

[@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

[@ayomiwalagedara3959]

Instead of materials studio, can we use Vesta for formation of Mono layer

[@ayomiwalagedara3959]

Can we follow the same procedure for 2D perovskite materials as well

[@dbinfotech]

You can visit vaspkit.com for more information, they have mentioned different kind of materiel and follow.

[@anila5561]

Can we take Contcar from SCF calculation and then corvert it to POscar and do the next steps

[@anila5561]

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

[@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.

[@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

[@icistphys9497]

Please, could you provide the band structure caculations for Supercell? and How can one analyze it by VASPKIT?

[@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...

[@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 )

[@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.

[@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

[@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

[@eeshaandharia3511]

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

[@mazharhaleemawan7]

Make HSE06 calculation and soc also on this