Search found 2255 matches
- Mon May 07, 2007 4:41 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 20353
It looks to me as if the forces are not accurate enough to properly evaluate the curvature and rotational force. When things are working, the Torque should drop during the 4 rotation iterations that you are allowing per step, and the Curvature should also drop systematically. In steps 3-5, this is c...
- Mon May 07, 2007 4:29 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 20353
Can you post the DIMCAR - this is a short file that will give a good idea of what is going on. There is some overhead to get the dimer oriented at the start, but I'm a little surprised that it moved so little after 45 force calls. Are you using conjugate gradients (IBRION=3, POTIM=0, IOPT=2)? To con...
- Fri May 04, 2007 4:55 am
- Forum: VTSTTools
- Topic: VTST 2.x code updates
- Replies: 30
- Views: 367933
- Wed May 02, 2007 10:07 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 20353
If you're willing to invest a little time to try a new system, I think our akmc script is the best way to go. We could also use some feedback - if there are parts of it that don't make sense, or are confusing, we'll fix, change, or add documentation for them. The way this script works is that you fi...
- Mon Apr 30, 2007 6:05 am
- Forum: Bader
- Topic: Program stops after Edge refining
- Replies: 7
- Views: 17795
Thanks for the comments. I've changed the 32 bit linux binary to one built using ifort instead of pgf. For a 32 bit machine, you can build the program with the portland group compiler using Makefile.pgf_32. The Makefile.pgf is for 64 bit machines (as that error indicates). It does seem that we have ...
How does this relate to a Bader analysis or transition state calculations? If this is a general vasp question, the appropriate forum is at: http://cms.mpi.univie.ac.at/vasp-forum/forum.php
- Tue Apr 24, 2007 2:23 am
- Forum: VTSTTools
- Topic: NEB analysis, convergence?
- Replies: 6
- Views: 15259
The forces and energies are very large. I agree with Andri that it would be best to start by looking at the path. If your initial path is somewhat unphysical (a long way from the minimum energy path) it is best to start with a conservative optimizer (IBRION=3 or IOPT=3 (quickmin) or IOPT=7 (fire)) u...
- Thu Apr 19, 2007 11:01 pm
- Forum: VTSTTools
- Topic: Questions about NEB
- Replies: 11
- Views: 25424
- Thu Apr 19, 2007 10:05 pm
- Forum: VTSTTools
- Topic: Questions about NEB
- Replies: 11
- Views: 25424
This is possible, but it needs to be set by your queuing system or mpirun initiation of the job (not npar). My guess is that your job has been given 4 mpi slots to run on, since you have 4 processors. If you are running directly, you can use mpirun -np 8, and duplicate the nodes in your mpi machine-...
- Tue Apr 17, 2007 3:29 pm
- Forum: VTSTTools
- Topic: differences in ionic calculation
- Replies: 1
- Views: 6727
- Thu Apr 12, 2007 2:15 pm
- Forum: VTSTTools
- Topic: compile vasp with new neb code
- Replies: 5
- Views: 12756
- Wed Apr 11, 2007 4:53 pm
- Forum: VTSTTools
- Topic: compile vasp with new neb code
- Replies: 5
- Views: 12756
- Wed Apr 11, 2007 1:48 am
- Forum: VTSTTools
- Topic: How to get the reaction rate?
- Replies: 5
- Views: 11857
These questions are a little basic for this forum. A short description of harmonic transition state theory can be found in the following class notes: http://theory.cm.utexas.edu/statmech/notes/notes12.pdf The equation that Dan gave you is 12.13 in these notes, and the text (along with any statistica...
- Sun Apr 08, 2007 6:03 am
- Forum: VTSTTools
- Topic: Post-analysis of a NEB calculation
- Replies: 3
- Views: 9690
You are a brave person running this on windows; but in principle it should work. If you do come across anything that breaks, and see a way to fix it, we'll update the scripts. I think there are so few people running on windows, however, that we won't do any cygwin testing ourselves. As a side issue,...
- Sun Apr 08, 2007 2:50 am
- Forum: VTSTTools
- Topic: nebmake.pl didn't give the ideal pathway that I want
- Replies: 4
- Views: 10085
If you want to find a path that is qualitatively different from the linear path, you need to manually construct a different initial path. You're pretty much on your own here because we do not have automatic ways of sampling different paths. One possibility is to use different initial and final state...