Search found 4 matches

by vasp0405
Fri Dec 04, 2020 11:10 am
Forum: VTSTTools
Topic: vacancy migration NEB
Replies: 1
Views: 4386

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.
by vasp0405
Wed Nov 25, 2020 4:43 pm
Forum: VTSTTools
Topic: All zero forces in the neb.dat file
Replies: 5
Views: 5695

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?
by vasp0405
Mon Nov 23, 2020 1:14 pm
Forum: VTSTTools
Topic: All zero forces in the neb.dat file
Replies: 5
Views: 5695

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!
by vasp0405
Fri Nov 20, 2020 5:16 pm
Forum: VTSTTools
Topic: All zero forces in the neb.dat file
Replies: 5
Views: 5695

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!