UT theoretical chemistry code forum

Dear Greame,

I am trying to use ./nebmovie.pl to watch the animation. I've tried lots of way according to previous posts. Could you help me please?

Thank you!
I've figure it out ;)

Berna

I didn't actually. I just used my CONTCAR files as POSCAR00 and POSCAR10. The only problem is this. How I can minimize the initial and final state's endpoint?

Could you explain it to me ?

Thank you,
Berna

Dear Graeme,

I really appreciated your help, I catch up every single step, except one thing, what does it mean of minimize the endpoint initial and final states, How I can do that? Do you mean that use of InterpolatesPOSCAR?

Step 1: I just relaxed my initial and final states via ISIF=2 and I ...

According to my acknowledge, POSCAR of reactant and POSCAR of product should be optimized, I have optimized them in other directory with a classic method (ISIF=3). I got and error message and then I used ISIF=2 for optimization. Then, I have copied CONTCAR and OUTCAR files as POSCAR00 and POSCAR10 ...

Dear All,

I don't understand what does it mean of single run?

This is my receipt to get minimum energy pathways as implemented in NEB.
1. I am creating my sub-directions files via "nebmake.pl POSCAR00 POSCAR06 5" command. The program create 5 different type POSCAR file in those directories.
2 ...

Dear Soon Ho Kwan and all,

I have same problem like you, I would like to share my results as well. I tried 3 different number of images; 5,10,20, respectively. If you focus my graphs, you can understand so easily.

I am confused that is there any limitation of number of images?

Many Thanks!

Dear All,

I would like to calculate activation energy path for Yttria Stabilized Structure (%8 mol Yttria) using Nudget Elastic Band method as implementation VTSTTOOLS.I am using the INCAR given below. I have some questions and confusions which i am putting as under.

1. If my INCAR tags are ...