cNEN convergence problem
Posted: Mon Dec 04, 2017 4:15 am
Dear Prof. Graeme:
we use the cNEB to find the transition state, 5 images are used in 3 tests and the 3 tests are the same work.
in test 3, 5 images were produced by using nebmake.pl and modified manually to remove the short bond length, then we use CG optimizer to follow the path relexition. at the beginning phase about 100 steps, all the things seem OK, hereafter the images begin to go mad gradually......
in test 1, 5 images are generated as test 1, but LBFGS optimizer was used to pursue the path, the situation is also like test 1 and the job was interrupted after several hundred steps since the chain becomes disordered, then we choose the structures after 100 steps as the beginning to restart the job, unfortunately it goes wrong, like that in test 1 .....
in test 2, as in test 1, we choose the structures after 100 steps as the beginning and use the CG optimizer to restart the job, it was very regret that the images go crazy.....
This jobs try to test the works reported in Phys. Chem. Chem. Phys., 2017, 19, 15444--15453, there the workers used the dmol3.
I attached the related files here. my questions are:
1. what caused the chaos of the images? how to deal with this situation?
2. in the zipped files, an .err file, 44351.err or like that, provides some error messages. generally theses file formed after several hundred steps, but the job continues. in other TS search jobs, similar situation are also occurred but at the end the TS are really cached. is these error special to the current job? how to solve these problems?
thanks
we use the cNEB to find the transition state, 5 images are used in 3 tests and the 3 tests are the same work.
in test 3, 5 images were produced by using nebmake.pl and modified manually to remove the short bond length, then we use CG optimizer to follow the path relexition. at the beginning phase about 100 steps, all the things seem OK, hereafter the images begin to go mad gradually......
in test 1, 5 images are generated as test 1, but LBFGS optimizer was used to pursue the path, the situation is also like test 1 and the job was interrupted after several hundred steps since the chain becomes disordered, then we choose the structures after 100 steps as the beginning to restart the job, unfortunately it goes wrong, like that in test 1 .....
in test 2, as in test 1, we choose the structures after 100 steps as the beginning and use the CG optimizer to restart the job, it was very regret that the images go crazy.....
This jobs try to test the works reported in Phys. Chem. Chem. Phys., 2017, 19, 15444--15453, there the workers used the dmol3.
I attached the related files here. my questions are:
1. what caused the chaos of the images? how to deal with this situation?
2. in the zipped files, an .err file, 44351.err or like that, provides some error messages. generally theses file formed after several hundred steps, but the job continues. in other TS search jobs, similar situation are also occurred but at the end the TS are really cached. is these error special to the current job? how to solve these problems?
thanks