Insert 4 images then continue insert 4 images between 2、3
Posted: Sat Oct 04, 2014 2:00 pm
I have calculated the organic molecular interact with SiCNR. They have π-π interaction. I choose two stable structures ,then I want to find the saddle point between them. First I insert 4 images, the results reveal 02 image is the highest energy. I choose the 02 and 03 structures, then insert 4 images between them and continue to search saddle points. Is that right do this?
I have read a post. you said:"The NEB as implemented in VASP can have problems with soft modes, including rotation and translation." Is the system that the organic molecular interact with SiCNRs by π-π interaction soft modes?
I have read a post. you said:"The NEB as implemented in VASP can have problems with soft modes, including rotation and translation." Is the system that the organic molecular interact with SiCNRs by π-π interaction soft modes?