Search found 12 matches
- Tue Sep 14, 2010 3:30 am
- Forum: VTSTTools
- Topic: NEB calculation for molecular rotation
- Replies: 0
- Views: 11729
NEB calculation for molecular rotation
Dear Graeme, Does NEB method work for the TS searching in bond rotation? For example, I want to calcuculate the energy barrier of C-C bond rotation in ethonal, however, the results of neb calculation is quite strange. After several hundreds steps, I cannot find obvious high energy point, the energy ...
- Thu Aug 19, 2010 8:51 am
- Forum: VTSTTools
- Topic: Problems in Dimer calculations
- Replies: 3
- Views: 10937
Re: Problems in Dimer calculations
Dear Graeme, Thank you for your prompt reply. I still have queries for Q3: I'm searching TS with initial guess from NEB calculation. When the forces in the neb caluculation are low enough (as below), I use the image 5 as intial guess and carried out dimer calculation. 0 0.04431500 1398.46409800 0.00...
- Tue Aug 17, 2010 8:03 am
- Forum: VTSTTools
- Topic: Problems in Dimer calculations
- Replies: 3
- Views: 10937
Problems in Dimer calculations
Dear Graeme, I'm using Dimer method to search TS, starting from an NEB calculation. 1. Although the force is converged and the curvature is negative, the angle remains high. I'm not sure what the problem is. Here is the DIMCAR file: Step Force Torque Energy Curvature Angle 1 0.45114 11.19323 -1398.5...
- Fri Jun 01, 2007 7:48 am
- Forum: VTSTTools
- Topic: Problem in convergence
- Replies: 4
- Views: 12133
- Wed May 30, 2007 8:07 am
- Forum: VTSTTools
- Topic: Start state and end state
- Replies: 3
- Views: 9914
- Wed May 30, 2007 2:19 am
- Forum: VTSTTools
- Topic: Problem in convergence
- Replies: 4
- Views: 12133
- Mon May 28, 2007 2:26 am
- Forum: VTSTTools
- Topic: Problem in convergence
- Replies: 4
- Views: 12133
Problem in convergence
Dear Sir, I run my job with POTIM=0.01 unitil the forces drop to about 0.5eV/Ang, then increase POTIM =0.1; also I run the job with POTIM= 0.01 all the time. However, after 5000 steps both jobs have not converge yet. I find it is awkward to visualize the OUTCAR and the structure goes crazy. The adso...
- Fri May 25, 2007 6:10 am
- Forum: VTSTTools
- Topic: Start state and end state
- Replies: 3
- Views: 9914
Start state and end state
Dear Sir, In NEB method, if I get one image between initial state and end state, can I devide the MEP into two sections? I mean the first section is from initial state to image 1 (which is the new final state); and the second section is from image 1 (which is the new inital state) to final state. Th...
- Mon May 21, 2007 7:31 am
- Forum: VTSTTools
- Topic: Problem in claculating MEP
- Replies: 7
- Views: 24676
- Mon May 21, 2007 6:56 am
- Forum: VTSTTools
- Topic: Problem in claculating MEP
- Replies: 7
- Views: 24676
- Mon May 21, 2007 5:13 am
- Forum: VTSTTools
- Topic: Problem in claculating MEP
- Replies: 7
- Views: 24676
- Mon May 21, 2007 2:33 am
- Forum: VTSTTools
- Topic: Problem in claculating MEP
- Replies: 7
- Views: 24676
Problem in claculating MEP
Dear Sir, I'm trying to calculate MEP using Climbing NEB ( 1 or 3 images are interpolated), however, it is not convergent. The energy is very strange, goes to a possitive value. I find there's the warning information in the output file "WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 ...