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?
Insert 4 images then continue insert 4 images between 2、3
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Re: Insert 4 images then continue insert 4 images between 2、
In addition to this question, i have one more query.
After adding 4 more images between 02 and 03 the working directory will consists 00, 01, 02, 03, 04, 05, 06 where 00 and 06 are actually 02 and 03 from earlier calculation. Now, my question is what will be POSCAR in the 00 and 06 directory. Whether it will be the initial POSCAR or the CONTCAR (of first NEB) should be copied to POSCAR.
Thanks
After adding 4 more images between 02 and 03 the working directory will consists 00, 01, 02, 03, 04, 05, 06 where 00 and 06 are actually 02 and 03 from earlier calculation. Now, my question is what will be POSCAR in the 00 and 06 directory. Whether it will be the initial POSCAR or the CONTCAR (of first NEB) should be copied to POSCAR.
Thanks
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Re: Insert 4 images then continue insert 4 images between 2、
including rotation and translation.