How to do CI-NEB calculation in VASP | Nudged Elastic Band Tutorial | NEB Calculation using VASP 

You're very welcome!

Thank you for your support and valuble comment.

yes please

Thank you for your comment and support, I kindly request you to please subscribe my channel, like and share to your friends. Thank you SB

We will do it, thank you for your comment and support.

I have made three videos for COHP Calculation Using VASP. If you discover this information to be beneficial, kindly express your support by giving it a thumbs up, leaving a comment, and sharing it with others. We appreciate your viewership. 1. How to do calculation for Crystal Orbital Hamilton Population COHP Analysis | LOBSTER Analysis ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-7bFh4jKjW_w.html 2. How to download LOBSTER code for COHP Analysis ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-20gi6LkFDUY.html 3. How to do pCOHP plot using OriginPro - PART 2 | Analysis of pCOHP results ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-3LsLy1w6tO8.html Thank you Best SB

@@dbinfotech Thanks for mentioning, I will go through this videos.

Only POSCAR file only presents in 00 - 05 dub folder, put all the sub folders one main folder and add INCAR, POTCAR, KPOINTS and job submission scripts file, then finally submit your job.

There’s no inbuilt of vtst, you have to compile vasp vtst and install

So ciNEB function is not present in VASP? VTST has to be compiled with VASP to use it... Correct?

@ChaitraBorkar yes

for 2d structures i did not fix, we need do transition all atoms, if you use 3d crystals like CeO2 (111) surface then we will fix some bottom layers (for opt and NEB etc). other top layer and adsorbates need to allow for transitions ( T T T)

Thank you so much

THANK YOU FOR YOUR COMMENT AND SUPPORT. My suggestion is you can use force for geometry optimization for EDIFFG = -0.02, EDIFF = 1E-05, and for neb please use EDIFFG = -0.03 and EDIFF = 1E-06, if you use like this neb calculation converge easily, this is suggested my friend in tsinghua university. Thank you best SB

Sorry I couldn’t get your comment.

@@dbinfotech What INCAR do you use for optimizing initial and final structure to obtain respective OUTCARs

@radhansomaiya, please look this video: ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-S5fARRzbsgs.htmlsi=l0Q3F5GWvUtn2AVk this video made for how to geo opt, model INCAR files download link provided in description box, please download and use it. Thank you

@@dbinfotech Hey I just need your expertise in understanding how did you obtained the OUTCARS for 00 and 05. I mean did you perform SCF calculations or did a geometry optimization? I have already went through the above video. But I make a geometry optimization of my initial structure.. I am getting final structure, which further I will consider as POSCAR1 and POSCAR2. But the what calculation i will have to perform to get the OUTCARs for them. Please help.

Still hoping to get a fruitful response please

You can add later also, if want use that nebef.pl command, please put that outcar file and do nebef.pl command. After completion of calculations also we can add, and do nebresults command

Thank alot

You can, but it will more computational time

Optimized CONTCAR or SCF CONTCAR are same only, please check the geometry of transition state images, if ts images is not reasonable configuration, then it won’t converge, then you stop ci-neb calculation, try to do with dimer method. This may work. Thank you SB

@@dbinfotech the structures looks ok not very displaced. What's the dimmer method. Do you have any video on this

How to run the VASP calculation with the DIMER method | Transition state searches with Dimer method ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-MYXnNirhQKg.html

@@dbinfotech I'm facing a problem while NEB calculations. The energy goes increasing smoothly and it looks converging but after some steps it decreasing again. Everything looks normal what should be the reason. Its been from one months

same issue!

@dbinfotech

Hi Thank you for your comment. I could not understand your question, please let me know, which data want to extract. thanak you Best SB

@@dbinfotech Sir, I mean the NEB plot in the origin software that you showed in the video. It was generated in EPS format. However, if I want to recreate it in its origin software, which file should I use to obtain the data? I obtained all the files by running the 'nebreuslts' command but couldn't find the EPS file.

There no use of the .eps plot, no need to worry, if you run nebef.pl you will find the TS with higher enegry, you can also find that enegy from OSZICAR and vasp.out file , use that energy to calaculate the reaction enegy profile.Thats it.

Thanks a lot. Can you tell me which data did you use to plot the figure? Thanks in advance