Search found 4 matches

by skundu
Tue Mar 06, 2018 9:57 pm
Forum: VTSTTools
Topic: DIMER METHOD- Result Converged but Forces are High
Replies: 3
Views: 13113

Re: DIMER METHOD- Result Converged but Forces are High

Thanks Dr. Henkelman. Attached is the DIMCAR file from my calculation. Following is the last line from OUTCAR FILE FORCE total and by dimension 0.089317 0.024019 Could you please help me to understand- which is the force value? -- last one from DIMCAR file or last value from OUTCAR File (mentioned a...
by skundu
Tue Mar 06, 2018 5:40 pm
Forum: VTSTTools
Topic: DIMER METHOD- Result Converged but Forces are High
Replies: 3
Views: 13113

DIMER METHOD- Result Converged but Forces are High

Hi Everyone, Following is one of the result from DIMER calculation. Step Force Torque Energy Curvature Angle 25 0.13218 2.72457 -472.57147 -3.49910 4.12687 25 0.13218 3.40552 -472.57147 -3.55196 1.57487 25 0.13218 1.37301 -472.57147 -3.64305 1.82167 25 0.13218 1.75477 -472.57147 -3.50525 1.01309 26 ...
by skundu
Thu Mar 01, 2018 12:05 am
Forum: VTSTTools
Topic: Dimer Convergence
Replies: 3
Views: 13270

Re: Dimer Convergence

Thanks Dr. Henkelman. But I have another concerns. In the website, it is mentioned that force should be lower than the value of -ediffg in the INCAR file, and the curvature is negative. For example, consider a scenario from DIMER calculation- 1. Force =< 0.10 ev/A which is slightly higher than -EDIF...
by skundu
Wed Feb 28, 2018 10:26 pm
Forum: VTSTTools
Topic: Dimer Convergence
Replies: 3
Views: 13270

Dimer Convergence

Hi Everyone, I am new in VASP calculation. I am running some Transition State calculation. Following is the DIMCAR file parameters from one of my dimer calculation. I am seeking suggestions about continuation of my current job. Step Force Torque Energy Curvature Angle 49 0.47118 2.15055 -479.21594 -...