UT theoretical chemistry code forum

Dear All I have two questions: 1) Regarding nebbarrier.pl : When I am running nebbarrier.pl, it is looking for an OUTCAR file in 00 directory. As in NEB calculations, nothing is done on initial and final directory. So do I converge the initial structure separately and place the OUTCAR in 00 ...

Dear Admin I used 6 images as suggested in the last reply. After doing 50 Iteration I find the following trend in my results case1) showing one of the images after doing four runs ) NEB: forces: par spring, perp REAL, dneb 0.026925 23.740550 0.000000 NEB: distance to prev, next image, angle between ...

Dear Admin and Users Thank you for the previous reply. I indeed started using 4 images. I have the following questions: 1) Regarding the linearity of the path and distance between images: I just ran one scf calculation nsw=0 and want to make sure if I have correctly chosen the images. trying to ...

Dear Admin

Thanx for the reply. As you said if the path is linear , one image is acceptable. How can one know if the path is linear?

Hi I am trying to use CI-NEB method. After going through the forum messages and some literature, I have some questions. I will be thankful if anybody can share his experience! I am trying to calculate reaction barrier for water molecules on a metal oxide surface. I already have some favorable ...