Your tutorial video is very much helpful for me. Thanks for making such kind of videos. When I try to CDD calculation. When I import CHARGCAR.vasp file in VESTA, there shows some 3D that "data grids in 3D data sets sets not matched with each other "... How can I solve grid related problem? please help me sir.

When we use the vaspkit to make the KPATH, it produce the PRIMCELL.vasp . shouldn't we use this for band calculation?

Very djob.can you stady optical proporites pleas

Why didn't you mention that the number of KPOINTs in your SCF calculation needs to match the number of points in your non-SCF calculation for the band structure? Lots of people get errors with that.

how to add high symmetry points on the x-axis in the phonon band structure.

Hello, Could you please provide a tutorial about using PBE0 functional by VASP?

Sir cold you please keep teaching about this topic its being more popular

For structure relaxation you used Gamma centered Kpoints is there any specific reason?

Thank you very much. This is the most important video on RU-vid, thank you for democratizing knowledge. You are an inspiration!

Why should the lattice constant be in range 1-1.5nm ?

Small corrections to the video: if NSW = 0, then IBRION is automaticly -1, so changing IBRION for SC-Calculations is not required. The same goes for ISIF, this is not required to be commented out when NSW = 0. if ICHARG = 11, then the CHGCAR will be read for DOS-Calculations, ISTART is used to set if the WAVECAR is read if provided, not the CHGCAR.

Hello Dr. Rasoul! Nice explanation. I am facing one problem while doing DOS calculations. My DOS plot has too many spikes and I want to make it smoother. I have used NEDOS=3000 and ISMEAR = -5, K-points double than those used for geometry relaxation. Please give your suggestions. Thank you!

Thank you sir, I tried to implement it but the system abort the job due to memory or low response issue. As I am beginner so surely I would be missing something important. Like, I am using a 32 cores per nodes system, and learning calculation on ScF3. Can you please elaborate that ho would I determine NBANDS or kPoints if I use 888 k grid?

Do we need keep WAVECAR and CHGCAR after geometry optimization? Is it effect to the result ?

2:10

Hi Rasoul, thank you for this nice video. I was wondering how you would parallelise 164 bands and 800 kpoints on a 192 cores/node cluster ... I encountered difficulties to make it work, what would be your strategy ? Thank you :)

charge density could not be read from file CHGCAR for | | ICHARG>10 this is error if I run band calcultions ICHARGE=11. can you please suggest

Is it relevant for molecular crystal? Thank you

Very clear explanation, thanks!

Hi Rasoul . such a useful content you have created . I hope you could continue making such videos like this .

Hello, thank you for the video. I have few questions: - Did i need to perform calculations with the kpoints in the symmetry path like for electronic band structure in order to calculate the phonon band structure? - Can you do the same tutorial but with phono3py to calculate lattice thermal conductivity? Best regards.

Hi Rasoul, great video tutorial, however, I noticed that you mentioned you use same INCAR for DOS and band structure calculation, but based on some of my test, use ISMEAR = -5 for linemode KPOINTS in band strcutreu calcualtion will lead to error message from VASP. Can you confirm if that is the case?

Thank you very much, it is really helpful could you explain how to do the calculation of mode Grüneisen parameters also vasp and phono3py please

Hello Professor, thank you for this information. I would like you to put a video to calculate the mechanical properties, i.e. elasticity and thermodynamics. Thank

Hi Rasoul , thank you ,how to get TDOS.DAT file please

what do you mean by total charge is correct. Is it the no. of electrons that we get in ACF.dat file?

How to use DFT+ U for band structure and DOS

Hello, I already have sqrt(3)xsqrt(3)x3 structure, containing 78 atoms. If I increase the dimension, the number of atoms will be large enough for VASP calculation. How do I start the phonon calculation? **************phonopy -d --dim=" ? ? ?" ************************** to create the necessary displacement files

I try to use ICHARG = 10, and it starts reading charge density but another error pops up ERROR FEXCF: supplied exchange-correlation table is too small, maximal index : 3855

I have a quick question. While running the DOS calculation, I copied the CHGCAR file from SCF calculations and made changes to my INCAR and K-point files. However, every time a warning message appears: "WARNING: chargedensity file is incomplete ERROR: charge density could not be read from file CHGCAR for ICHARG>10" "I have checked the CHGCAR file several times, and it appears to be complete. Please respond. Thank you.

Nice talk 👌

How to you get the POTCAR file n case you have a compound see like Nd2Fe14B??

Thank you sir for this presentation and I hope you can help us with a video on how to calculate the optimization and how to draw a curve

how can we get NBANDS , NGZ

Very nice talk, I am wondering that it show that it's indirect but seem direct, the bandgap in literature is different, I have same problem

سلام لطفا آموزش جامعی از dft به زبان فارسی هم ارائه دهید سپاس.

Thank you for sharing your information!!

Could you please make a video on irreducible representation using VASP

Can you make a video on how to calculate elastic constants using VASP and how to analyse it?

Please explain phonon calculations using DFPT, for getting thermodynamic properties as a function like Cp or Cv

Hi, thankyou for nice explanation. I want also know how to calculate spin texture. Please provide a video.

Everyone who uses VASP only use either P4vasp or Vaspkit. Can't we extract the information from the OUTCAR file manually?

How to set magmom for non collinear system in different angles magnetic moment

I really appreciate your explanation of how to improve computation. I wish you could convert most of your videos to books

In the case of a structure that has symmetric 40 atoms, how can we consider symmetry to decrease the phonon lines?

Great work, Thank you

Dear @Resoul Khaledialidusti, thank you very much its very helpful but i have problem ..plz can you help me to find lattice thermal properties its not mentioned in the video.

can provide sample file(s)? Thank you in adv because we don't know how much spacing is needed.

Thankyou so much, very helpful

Can you include charge density scale bar in 3D plot?