Hello,
There is a question,when i use nebmake.pl to get my images, after runing nebmake.pl, the lattice vectors in POSCAR2 would be replaced by those in POSCAR1, is it wrong ? And the 7th line in each POSCAR is a unwanted blank line which will result in fail implement , what is the problem?
Thank you!
question about nebmake.pl
Moderator: moderators
The script does not properly deal with changes in the cell geometry. There needs to be additional code to interpolate the cell geometry between your initial and final POSCAR files.
Using the NEB with a changing cell geometry is an interesting, but new area of research (to us, that is: John Wilkin's and Emily Carter's groups are two that I know of who have looked into this). You can, perhaps easily, modify our scripts to do this, and we would happily incorporate your changes to the collection. This is not, however, at the top of our list of things to work on, so it would take some persuading if you want to get us to do it.
Using the NEB with a changing cell geometry is an interesting, but new area of research (to us, that is: John Wilkin's and Emily Carter's groups are two that I know of who have looked into this). You can, perhaps easily, modify our scripts to do this, and we would happily incorporate your changes to the collection. This is not, however, at the top of our list of things to work on, so it would take some persuading if you want to get us to do it.