dear sir
after CI-NEB optimizing, is it necessary to do self consistent or virtual frequency calculation ? how do i set the parameters of NEB part for self consistent such as IOPT,IBRION, POTIM ?
thank you for your time.
Search found 3 matches
- Wed Nov 14, 2012 9:20 am
- Forum: VTSTTools
- Topic: the parameters setting of NEB part for self consistent
- Replies: 1
- Views: 6788
- Wed Nov 14, 2012 2:57 am
- Forum: VTSTTools
- Topic: the problem of using neb scripts
- Replies: 4
- Views: 13190
Re: the problem of using neb scripts
i have put the vtstscripts in a common directory in my path and i have solved the problem . thank you very much for your time.
- Mon Nov 12, 2012 3:17 am
- Forum: VTSTTools
- Topic: the problem of using neb scripts
- Replies: 4
- Views: 13190
the problem of using neb scripts
dear sir
When i use the nebspline.pl, there is a error:
“Illegal division by zero at nebspline.pl line 70.”
Using nebresults.pl , the neb.dat is like this:
0 0.000000 0.000000 0.000000 0
1 0.000000 0.029444 -0.250304 1
2 0.000000 0.455837 -0.000475 2
3 0.000000 0.159096 0.033222 3
4 0.000000 ...
When i use the nebspline.pl, there is a error:
“Illegal division by zero at nebspline.pl line 70.”
Using nebresults.pl , the neb.dat is like this:
0 0.000000 0.000000 0.000000 0
1 0.000000 0.029444 -0.250304 1
2 0.000000 0.455837 -0.000475 2
3 0.000000 0.159096 0.033222 3
4 0.000000 ...