UT theoretical chemistry code forum

I have a question about this part of the response: "The major concern about using a single image is that the low resolution of the path may not give an acceptable tangent at the (or a) saddle along the path. In this case, the climbing image many not converge." In this particular context wh...

I'm wondering if this idea is correct... My idea is: if I do a climbing-image-NEB run with only 1 image.... then I would get an activation energy that is a lower bound to the activation energy I would get from a climbing-image-NEB run with many images on that same system. In other words, the 1 image...

I have noticed that (in the OSZICAR file of one or more of the images) there are sometimes electron minimization processes that did not converge before the ion moves were calculated. In other words, the number of electron minimization iterations reached the VASP flag, NELM. I know that when this hap...

I'm doing hydrogen recombination from a surface. So the two leaving H's are bound [at the surface] in the initial state... and for the final state those two H's have beomce an H2 molecule about 5 angstroms above the surface. I have 10 images. Here's the thing I can't figure out: when I watch, in Jmo...

Hey, I have been trying for a long time to reproduce some results I found in the literature for desorption of two H atoms from 110 rutile MgH2 to form a H2 molecule 5A above the surface but I can not find a reasonable MEP. At first my timestep was too big and the H atoms that desorbed got too close ...

for whatever it's worth-- if you run nebmake.pl on the files I attached, you will end up with POSCAR files where the third lattice vector has no space between its second coordinate and third coordinate (so line 5 of POSCAR looks like this: 0.0000000000000000 0.0000000000000000-23.9190000000000005 wh...