Search found 2 matches

by dimer_user
Tue Jan 30, 2018 7:51 pm
Forum: VTSTTools
Topic: Dimer Method: High Torque When Restarting
Replies: 11
Views: 21652

Re: Dimer Method: High Torque When Restarting

As a temporary workaround, one can make a Python script that looks for the dimer method information printed to OUTCAR. The mode direction can be extracted by subtracting the coordinates of the two geometries used for the finite-difference curvature calculation, i.e. the first two geometries for each...
by dimer_user
Thu Nov 10, 2016 9:17 pm
Forum: VTSTTools
Topic: Dimer Method: High Torque When Restarting
Replies: 11
Views: 21652

Dimer Method: High Torque When Restarting

So far I have had great success with the dimer method, but with one exception: when I restart dimer calculations, the first torques and curvatures are significantly larger than the last iteration from the prior calculation. Restarted dimer calculations typically rotate by about 20-30 degrees for the...