Project: 5 neb.x: NH3 molecule umbrella inversion barrier | Quantum Espresso Tutorial 2019

[@divyasingh7215]

Very informative and well explained video.. Thanks. Look forward to more :)

[@sarabagheri5564]

It was GREAT :)
Thank you so much

[@Thatguyintherobe]

Sir, since Nh3 is an isolated gas molecule, doesn't it require to define assume_isolated function or a bigger unit cell?

[@jiechu6200]

Hey guys , when I use neb.x to calculate there is an error
task # 0
from string_methods : error # 1
Neither a file to parse nor input files for each image found
I do not know what the error is. Could anyone can help

[@qtdidit]

I just ran into that issue just now too. When I figure it out I'll update this comment

[@VX2hugo]

I also ran into this problem. In my case, it was the format of input argument; I always used "

[@tercioxisto5813]

Hey, I'm facing the same problem. Did any of you guys figure that out?

[@tercioxisto5813]

​@@VX2hugo Now I understand. I didn't notice your comment, I don't know the reason why for the neb.x calculation it uses 'inp' instead of '

[@beacon5985]

So, I was trying to do some neb calculations for crystals and there is a warning coming up that atoms have moved out of the box. Have you experienced this before? Initial and final images have large energy difference

[@anishdas39]

Yes @QuantumNerd is absolutely right. Further you can try to insert the "minimum_image" and "use_freezing" keywords.The prior takes care of the atoms moving out the box and the later about the errors in the intermediate images eng. errors

[@saidoukahou8825]

great teatcher.how i can trace barrier energie en fonction of distance because in file out of neb .we have only one energi of barrier

[@saidoukahou8825]

@@realquantumnerd Thanks a lot teatcher

[@cesarioajpicondori6478]

Thank you very much.