Search found 4 matches
- Fri Dec 04, 2020 11:10 am
- Forum: VTSTTools
- Topic: vacancy migration NEB
- Replies: 1
- Views: 9036
vacancy migration NEB
For the NEB calculations of vacancy migration, the cell shape and volume for all images including initial and final ones should be fixed or not? Thanks.
- Wed Nov 25, 2020 4:43 pm
- Forum: VTSTTools
- Topic: All zero forces in the neb.dat file
- Replies: 5
- Views: 15027
Re: All zero forces in the neb.dat file
Is it the same value as the line: "tangential force:" of the last iteration in the normal version VASP OUTCAR?
- Mon Nov 23, 2020 1:14 pm
- Forum: VTSTTools
- Topic: All zero forces in the neb.dat file
- Replies: 5
- Views: 15027
Re: All zero forces in the neb.dat file
Yes, you are right. I simply use the normal vasp binary. Then how can I extract this force info from the normal NEB vasp OUTCAR? Thanks a lot!
- Fri Nov 20, 2020 5:16 pm
- Forum: VTSTTools
- Topic: All zero forces in the neb.dat file
- Replies: 5
- Views: 15027
All zero forces in the neb.dat file
After running the nebbarrier.pl script, the output neb.dat file shows all zero forces at the fourth column.
How can I solve this problem? Thanks a lot!
How can I solve this problem? Thanks a lot!