Hi All,
I want to run cNEB with vdW-optB88 functional to include vdW interaction between organic molecule on the Cu surface. It was working fine with pure PBE. However, when I include optB88 inputs in the INCAR file, the calculation became extremely slow. I also put vdw_kernal in my directory.
here ...
Search found 3 matches
- Mon Mar 30, 2015 9:21 am
- Forum: VTSTTools
- Topic: NEB with vdW-optB88
- Replies: 0
- Views: 27287
- Wed Jan 28, 2015 4:25 pm
- Forum: VTSTTools
- Topic: About CI-NEB calculation
- Replies: 1
- Views: 8011
About CI-NEB calculation
Hi All,
I want to calculate the energy barrier for the decomposition of an organic molecule on copper surface. After 200 ionic steps, my calculation seems doesn't converge.
here is my nebef.dat file
0 0.018009 -667.950900 0.000000
1 0.177444 -669.826200 -1.875300
2 0.111973 -669.753900 -1 ...
I want to calculate the energy barrier for the decomposition of an organic molecule on copper surface. After 200 ionic steps, my calculation seems doesn't converge.
here is my nebef.dat file
0 0.018009 -667.950900 0.000000
1 0.177444 -669.826200 -1.875300
2 0.111973 -669.753900 -1 ...
- Sun Jun 26, 2011 2:26 pm
- Forum: Bader
- Topic: strange BCF.dat
- Replies: 2
- Views: 17127
Re: strange BCF.dat
I found that only the order of atomic positions are different in BCF.dat.