DOS and Band Structure Calculation using VASP

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DOS and Band Structure Calculation using VASP.
In this video, I talk about the step by step process of accurate DOS and band structure calculations using VASP and some ways of plotting the band structure and DOS of our system.
So, by listening to this video, we will learn how to perform DOS and band structure calculations for our target systems and then how to plot these properties. Also, we will understand the main reason for inconsistency between DOS and band structure and what points we need to take into consideration in order to take a more accurate result and remove the inconsistency between DOS and band structure calculations that is very important. Indeed, we may face this problem that our DOS and band structure calculations are not consistent. For example, the bandgap in our DOS calculations is larger than the results in the bandstructure calculations or our band structure calculations show a metallic system (for example); however, our band structure calculations show a semiconducting system with a bandgap. In this video, I tried to cover all these points to obtain a more accurate calculation and remove this inconsistency.

[@zulqarnain7218]

Great video 👌👌, i searched a lot KZbin and Google but didn't find any video or file which explains like this.. looking forward for new videos.

[@RasoulKha]

Thank you, Zul. :)

[@user-lg7wy2il6j]

Thanks, it helps me a lot , would you make something about magnetic material and 2d materials in the future ?

[@ernek89]

This is great!. Thank you. It would be interesting to see a video about SOC in VASP. Your content is invaluable sir. THANKS!

[@bhuwankc98]

kzbin.info/www/bejne/qX6TiWqjnMadfq8

[@martinbaker8797]

Very nice video, well explained. I have two small remarks: 1. For best structural relaxation it may be better to use ISIF=4 and perform several calculations with varying scale factors. The minimum obtained by ISIF=3 may be off by about 1meV/atom in my experience. 2. IBRION=-1 is not really needed if you set NSW=0 anyway.

[@RasoulKha]

Thank you very much for your feedback. I do agree with you. When NSW = 0, IBRION does not necessarily need to use. For the structure relaxation and ISIF, it is quite dependent on the structure and our objective. For example, in the relaxation of a surface, we only need to relax the atoms and in this case, ISIF = 2 would be safe. However, in the relaxation of bulk structure, we could use ISIF = 3 or 4 and repeat it a couple of times. To be honest, this tutorial tried to cover many things in a short time and I tried to talk about the most important things. Of course, there are some points that need to be explained more. Thanks again for your feedback and comment. Best.

[@martinbaker8797]

@@RasoulKha I was just noting this because I've encountered several people who were quite surprised by the difference between ISIF=3 and ISIF=4 + scale factor variation + fitting of EOS. In many cases, ISIF=3 is probably fine.

[@subhendumishra3487]

@@RasoulKha if I follow your process then I need to not to do lattice parameter optimization separately? If not then why? Please explain

[@yuanyin4259]

Very nice talk, it is an easy way for a new starter to perform as your guidance in the video is highly effective.

[@PHMHRITIKSINGH]

very nice explanation. Thank you so much for uploading this lecture. Your content are awesome.

[@RasoulKha]

So nice of you

[@ahmedeid2340]

Great lecture....Many thanks to you for this clear information Could you please make a video on "Gibss Free Energy Calc" for electrocatalysts & "Optical prop. Calc" for photocatalysts

[@sourenmajani6801]

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

[@seokhyunchoung4928]

this is brilliant! thanks for your effort. cheers man

[@nisarmuhammad313]

Thanks Sir. Appreciate Your efforts. Kindly compose a video lecture on Nudge elastic Band Calculation.

[@RasoulKha]

Sure. Thank you for your feedback. Honestly, NEB theory is on my list and I will surely do that. Thanks again.

[@taiebsaadi1139]

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

[@bipinlamichhane6712]

Hi Dr. Rasoul Thanks for nice video. Do you have such video for HSE-band calculation?

[@sultanayasminshikha1613]

Thanks for all videos you made so far, these videos are really very helpful. could you please make a video about how to calculate elastic constants, stress, strain calculation for fcc and hcp structure and also how to calculate optical properties-dielectric functions, by vasp? (if possible) Many thanks

[@RasoulKha]

Thanks for your feedback, I will try to cover all these subjects. However, making such these tutorials are time consuming and I am very busy these days. I will do that as soon as I am free. Thanks again,

[@sultanayasminshikha1613]

Rasoul Khaledialidusti thanks a lot.... your all videos are really really very clear and help lot of researchers and research students all over the world....❤️

[@jeffreyzom8731]

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.

[@foreverofthestars4718]

Hello, can you do a tutorial on how to install vaspkit for people who have absolutely no linux experience? I can not seem to figure it out.

[@saurabhkumarsen6391]

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

[@sagarsalam6926]

Very useful video sir. Keep it up.

[@gabrielvinicius9855]

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

[@harshadabarve6004]

thank you for the lecture. can you please help me out by answering that, whether to find out x co-ordinate for high symmetry k points while plotting band structure, where I am performing calculation on VASP. It will be a great help...

[@nawazvlog8385]

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

[@kkm5384]

Hi Rasoul, thanks for the video. i am trying band strcuture for a doped strcuture, and because to maintain the specific doping percentage, the supsercell stcucture has about 260 atoms. and the band gap is drastically reduced from its undoped primitive cell (which has only around 10 atoms). Is the procedure/ rather any other precautions/methods to be folloed to do band structure for such doped supercells?

[@amarkamal5599]

Hi, Thank you for your effort. Could you please give us one tutorial for HSE06 band calculaton!! Regards

[@RasoulKha]

Hi, Thanks for the comment. I will surely do that soon. It is on the list.

[@amarkamal5599]

@@RasoulKha Thank you, I will be waiting 😊😊🌹

[@rubyrsl376]

Thank you for your video, it helps me with my calculations. I was wondering if you could explain for systems with spin orbit coupling how it works?

[@RasoulKha]

Thank you for your feedback, To include SOC, please refer to the link: www.vasp.at/wiki/index.php/Including_the_Spin-Orbit_Coupling

[@asleyvithanage6545]

Thanks, it helps me a lot , Can you explain DOS and Band Structure Calculation of MAPbI3 using VASP?

[@NitinKMSP]

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

[@jerryli5555]

very informative video! Are the script files freely available? Thanks

[@user-bi3co8ok4b]

really helpful! thank you so much for your teaching

[@RasoulKha]

Glad it was helpful!

[@aiswaryat1920]

Sir, your video helped me a lot. Sir can you explain high pressure band calculations using vasp

[@MeghaSharma-qp3px]

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!

[@saurabhkumarsen6391]

Could you please make a video on irreducible representation using VASP

[@mdalmamunurrashid5796]

Thanks for your video. Can you please tell how to calculate the derivative of PDOS (PDOS-DER) from the PDOS data using VASP/vasp visualization tool?

[@ashitajose1162]

Thank you for the detailed video! As you suggested, I have used the same INCAR for Band structure calculation, but when ISMEAR = -5 is used, it ended up with an error showing, "The linear tetrahedron method can not be used with the KPOINTS file." When ISMEAR = 0 is used, the error is resolved. Should we use Gaussian smearing for band structure calculation?

[@hyungu3441]

In my case, I changed MP Kpoints to Gamma-centered Kpoints and then resovled it. try it

[@RasoulKha]

Glad it was helpful!

[@RameshKumar-hv4gv]

Hii Can you please explain band and dos calculation using hybrid functional specially HSE06 in VASP. This will be helpful. Thanks

[@bhuwankc98]

kzbin.info/www/bejne/qX6TiWqjnMadfq8

[@armonhobhaydar3162]

Very in detailed explanation, thanks

[@jz7327]

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?

[@nvanhduy7934]

Thanks Sir. Your tutorial is very useful. Can you make something to calculate DOS for quantum dots (QDs)?

[@bhuwankc98]

kzbin.info/www/bejne/qX6TiWqjnMadfq8

[@gajendrasinghbisht5697]

Thank you sir for these awesome video can you please make video on magnetism and change in entropy calculation using VASP

[@Balika__05]

Thankyou so much, very helpful

[@yx7690]

Nice talk!

[@DankenYou]

Dear sir, Thanks for your useful video. Currently, I have a big cell about 48 atoms need to do structure relaxation. Which ISIF do you suggest, 2 or 3?

[@abdesslembenhajamara4446]

great vidéo, thank you for the presentation

[@taherehmohammadi3057]

Hi Rasoul, Thank you for your effort for providing us this helpful video. I have finished my DOS calculation and I would like to use VASPKIT , but when I ran it on my directory I just got this error: forrtl: severe (59) : list-directed I/O syntax error, unit -5, file internal list-Directed Read and below that in column of Routine it was written (read_incar, read_doscar, write_tdos, task, mailmen, and some Unknown ...) and at the end no file was created. Could you please let me know how I can find this problem? Thank you.

[@taiebsaadi1139]

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

[@sherifyehia4647]

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

[@harishabibi8991]

Thank you sir. Can you please make a video on how to calculate magnetic properties on VASP please.

[@mersadmostaghimi5440]

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

[@anasselfatimy5905]

can you please show us haw we can run a simulation to reach to these outputs

[@LeongSenSiang]

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

[@MahfoozAlamPMT]

good lecture on VASP

[@changmatta]

Excellent tutorial

[@aprettydove872]

How can I install P4vasp??

[@hamzaallal1867]

Thank you.

[@MinuteMayne]

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.

[@wishabc6465]

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

[@vijay1968jadhav]

wonderful video

[@shahfahad1854]

Thank you very much. Please execute mbj calculation for si

[@learnin5minutes167]

Sir after doping interstitial atom like boron in metals do we do full structural relaxation or only ionic relaxation??

[@mehreenjaved7375]

The tags with # are kept inactive for example #EMAX and #EMIN in DOS calculation INCAR file?

[@sarsedacn]

would this package be able to calculate 2D heterostructures free-standing or slab-supported?

[@nehakapila1330]

Thank a lot sir,sir the bandgap I got issame I DOS and BAND_GAP file but it is much less than the value reported in literature can you help me to improve the results

[@nehakapila1330]

its really very helpful in plotting bandstructure.I want to know can we find the exact k point in DOS,I mean at gamma point or K point for comparison. please tell me if anyone knows

[@bhuwankc98]

kzbin.info/www/bejne/qX6TiWqjnMadfq8

[@ThisDaniYT]

Hello and thank you for the tutorial. I'm having troubles with the orbital projected DOS. I calculated the DOS for Mn3PtN and now I'm trying to obtain the five d-orbitals projection of the DOS. All the orbitals have a non zero DOS and I obtain a graph, except for the d_x2-y2 which always give me zero. However, the occupation in the PROCAR is different from zero. Can you please give me any advice on this situation? Thanks again.

[@bhuwankc98]

kzbin.info/www/bejne/qX6TiWqjnMadfq8

[@rinuiyer4152]

Its a very good video. I would like to know regarding band alignment for photocatalysis. How we can do with VASP?

[@mingli3785]

a simple review is not clearly take about

[@jessiemanopo]

thank you so much

[@hurayralizu4644]

Hi. I am a beginner in QM theory. Can you provide me a basic guideline on how to study books/theories so that I can gather a basic understanding to perform these calculations? TIA.

[@trivaaniyadav6873]

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

[@josephkaore5809]

Are the values in the KPOINT (Grid size) file equivalent to working out the reciprocal lattice vector of a unit cell? Example K-POINT file may have this: ........................................... Automatic mesh 0 Gamma 4 4 4 0. 0. 0. .......................................... How is 4 4 4 above determined? I have a system that is not square, so how do I determine the subdivisions of the grid along the 3 different directions?

[@zulqarnain7218]

I only know about like if you want to calculate 2D, one dimension you have to select 1.i.e 4*4*1 But i dont know how we will select either 3*3*3, 4*4*4, 5*5*5?

[@kishorepeddapuvvla4650]

can you make video, how to calculate the electron localization function using VASP

[@anila5561]

How to use DFT+ U for band structure and DOS

[@hima7901]

Thank you so much.

[@trivaaniyadav6873]

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.

[@RasoulKha]

It seems that the CHGCAR file is not completed. I suggest doing a static calculation to make sure that that file is completed.

[@trivaaniyadav6873]

@@RasoulKha It is completed. I've checked it. I can see even the agumentation columns as well

[@trivaaniyadav6873]

The steps are as follows: 1. Relaxation done 2. Copied CONTCAR file to POSCAR file. 3. Copied all files from relaxation directly to Scf directory, made changes in INCAR file. 3. Copied all files from Scf directory to dos directory, made corrections in INCAR file and k-point file. 4. I’ve checked the CHGCAR file is complete. Now, please let me know, I’m doing something wrong or what.

[@ghazimohammad]

Thank you Sir,

[@changmatta]

Hi, for a non-perdioc system such as a nanocluster, what should be chosen K-Points for DOS or bands?

[@bhuwankc98]

kzbin.info/www/bejne/qX6TiWqjnMadfq8

[@kishorepeddapuvvla4650]

thank you very much

[@onurcanbulbul596]

Thank you so much. Can you make HSE06 band calculation ?

[@pariyanmonshikarimi8793]

Hello I can't make potcar can you please help me

[@KHALLAFBOUZGOU]

Very djob.can you stady optical proporites pleas

[@anjurajan7350]

Please show work function calculation using vaspkit

[@asleyvithanage6545]

Please explain VASPKIT usage and installation

[@hichamoughidni588]

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

[@ngochoangvan461]

please help me show (write) INCAR for band structure (step 4), thank you!

[@sahabuddin9140]

How can i set the KPOINTS level ex. Gamma, X, L, W......?

[@RasoulKha]

If you mean K-path, you need to find the proper path for your structure and apply those paths in the KPOINT file, as explained in the video.

[@sahabuddin9140]

Tnk u so much... .Is there any other methods other than k-path? But My supervisor question is that what is the authenticity of this k-path. Secondly lf the k-level W= 0.357 ,0.25 ,0.25 . L= ..... , ...... , ...... , and so on... ,then what is the value of W, L,.... along x-axis in the band structure (mentioned below the band structure diagram) . 3rdly I have done CuI calculation with VASP. In my Calculation band gap is zero whereas in the literatures the band gap is 3.1. Plz tell me my fault. I'm new nd U r pioneer for this.

[@ogunmoyekehinde963]

Use sumo. It has capability to generate kpoints paths and plot band structure including optical properties

[@valeriabutera4496]

@@ogunmoyekehinde963 could you please tell me more about this sumo? I am having troubles to set the correct K-path in band structure calculations for my system. Thanks

[@chapapamodaniwanniarachchi2894]

Thank you very much. Is this GGA bandstructure

[@bhuwankc98]

kzbin.info/www/bejne/qX6TiWqjnMadfq8

[@sahabuddin9140]

sir how can i draw the band structure?

[@bhuwankc98]

kzbin.info/www/bejne/qX6TiWqjnMadfq8

[@curiome7285]

Great video...what tags should be added or removed to calculate the DOS of a metallic surface. eg Pt(111)