Thank you for your reply.
The neb2dim script is so helpful. I, my teacher, and my friend (who noticed this problem) always use this. The teacher says using POSCARs generated by neb2dim.pl shows bad convergence and replacing them with the highest-energy CONTCARs of the NEB calculation often greatly ...
Search found 3 matches
- Wed Mar 30, 2022 10:37 am
- Forum: VTSTTools
- Topic: How to use "neb2dim.pl"
- Replies: 4
- Views: 8998
- Mon Mar 28, 2022 3:53 am
- Forum: VTSTTools
- Topic: How to use "neb2dim.pl"
- Replies: 4
- Views: 8998
Re: How to use "neb2dim.pl"
Sorry, this might be my comprehension problem.
Is it OK to use POSCARs of the NEB calculations rather than CONTCARs? I thought I had to adopt CONTCARs to consider the results of the NEB calculations.
Is it OK to use POSCARs of the NEB calculations rather than CONTCARs? I thought I had to adopt CONTCARs to consider the results of the NEB calculations.
- Thu Mar 24, 2022 5:12 am
- Forum: VTSTTools
- Topic: How to use "neb2dim.pl"
- Replies: 4
- Views: 8998
How to use "neb2dim.pl"
Dear all,
I am wondering how to use the "neb2dim.pl" script.
I understand the usage of "neb2dim.pl" as follows;
1. To run CI-NEB calculation.
2. To execute "vfin.pl"
3. To enter the newly-created directory (and to execute "nebresults.pl")
4. In the directory, to execute "neb2dim.pl"
However, in ...
I am wondering how to use the "neb2dim.pl" script.
I understand the usage of "neb2dim.pl" as follows;
1. To run CI-NEB calculation.
2. To execute "vfin.pl"
3. To enter the newly-created directory (and to execute "nebresults.pl")
4. In the directory, to execute "neb2dim.pl"
However, in ...