Search found 2 matches

by whzhang81
Thu Jul 20, 2006 2:30 pm
Forum: VTSTTools
Topic: CI-NEB don't coverge to MEP...
Replies: 4
Views: 12225

I have changed the input file according to your suggestion, but it seems that the calculation still coverge slowly... You can get my input files and the output file through below address . It is about 37M. Thanks a lot. [admin note] the original link didn't work. The files for the run can be found a...
by whzhang81
Mon Jul 17, 2006 2:13 am
Forum: VTSTTools
Topic: CI-NEB don't coverge to MEP...
Replies: 4
Views: 12225

CI-NEB don't coverge to MEP...

I want to calculate a surface reaction between two small molecules. Below it my input file: SYSTEM = surface reaction LREAL = .TRUE. PREC = Norm EDIFF = 1E-04 EDIFFG = -0.03 NELMIN = 6 ISPIN = 2 VOSKOWN = 1 ISMEAR = 1 SIGMA = 0.01 ICHAIN = 0 LCLIM = .TRUE. SPRING = -5 IMAGES = 8 ISIF = 0 POTIM = 0.1...