Search found 2255 matches
- Mon Jun 01, 2009 2:25 am
- Forum: VTSTTools
- Topic: hope for changes of NEB for public use
- Replies: 5
- Views: 11874
Re: hope for changes of NEB for public use
If you let the cell relax along the band, make sure that the changes in the cell are continuous. If you see the cell geometry change abruptly, it means that the cell degrees of freedom are participating in the reaction. In this case the barrier is not meaningful. We should have the neb working with ...
- Mon Jun 01, 2009 2:23 am
- Forum: Bader
- Topic: magmon of atom
- Replies: 1
- Views: 10853
Re: magmon of atom
You can do a Bader analysis where you partition based upon the total charge density and integrate over the spin up-down portion of the charge density:
bader spin_density -ref total_density
bader spin_density -ref total_density
- Thu May 28, 2009 5:34 am
- Forum: VTSTTools
- Topic: hope for changes of NEB for public use
- Replies: 5
- Views: 11874
Re: hope for changes of NEB for public use
It's a good suggestion; we're working on it.
- Wed May 27, 2009 2:58 pm
- Forum: VTSTTools
- Topic: a problem with using akmc.pl
- Replies: 0
- Views: 10487
Re: a problem with using akmc.pl
Is akmc.pl in your path and sitting with the other vtstscripts? The problem may be that you downloaded that script separately.
Download the full set of vtstscripts and untar them into a directory which is in your path. Then you should be able to run any of them from any directory.
Download the full set of vtstscripts and untar them into a directory which is in your path. Then you should be able to run any of them from any directory.
- Thu May 21, 2009 4:14 pm
- Forum: VTSTTools
- Topic: Can AKMC used to particles diffused on the liquid surface?
- Replies: 0
- Views: 10181
Re: Can AKMC used to particles diffused on the liquid surface?
No; aKMC is only suited to systems where the important dynamics can be characterized by barriers which are significantly higher than kT. While in principle it could be used for a liquid, it would not be efficient.
- Wed May 20, 2009 5:50 am
- Forum: VTSTTools
- Topic: Simple question on DYNMAT
- Replies: 6
- Views: 18819
Re: Simple question on DYNMAT
Our scripts are unrelated to the IBRION=5 implementation of the dynamical matrix in vasp.
Information about using our (older) dynamical matrix code is here:
http://theory.cm.utexas.edu/vtsttools/dynmat/
Information about using our (older) dynamical matrix code is here:
http://theory.cm.utexas.edu/vtsttools/dynmat/
- Fri May 08, 2009 2:20 am
- Forum: Bader
- Topic: Strange results in Bader volumes
- Replies: 6
- Views: 12739
Re: Strange results in Bader volumes
The delocalization of additional electrons in semiconductors is something that I have seen as well. Given that GGA has a tendency to delocalize electronic states, this may be an artifact. But it is still very interesting, and makes many of the published calculations of charged clusters in semiconduc...
- Thu May 07, 2009 6:07 am
- Forum: Bader
- Topic: Strange results in Bader volumes
- Replies: 6
- Views: 12739
Re: Strange results in Bader volumes
There needs to be a charge density maximum at the atomic centers for the Bader analysis to work properly. This is ensured when the total charge is written in vasp > 4.6.31. It will not always fail when used on the valance charge, particularly when some core electrons are treated as valance using the...
- Tue May 05, 2009 3:43 am
- Forum: VTSTTools
- Topic: problem compiling using new VTSTcode
- Replies: 4
- Views: 11915
Re: problem compiling using new VTSTcode
Well, it might be some little error in the makefile. Try just commenting the lines with our objects and see if it builds. I don't see any way that these errors can be related to our code. I recognize these missing functions as being part of the vasp library (rdatab, errf, and zge*). Check for spaces...
- Tue May 05, 2009 3:25 am
- Forum: VTSTTools
- Topic: problem compiling using new VTSTcode
- Replies: 4
- Views: 11915
Re: problem compiling using new VTSTcode
None of these objects are related to our code. Make sure that you can compile the regular vasp first. It looks like you need to (for a start) properly build the vasp library.
- Sat May 02, 2009 7:30 pm
- Forum: VTSTTools
- Topic: why min-mode following method works?
- Replies: 6
- Views: 11431
Re: why min-mode following method works?
You are right, I'm up much too late. It seems to me that the method you are describing is a bit ill-posed. See, if you always find the lowest two modes and follow the second lowest one uphill, you need to say what you are going to do along the lowest mode. If you maximize along that modes as well, y...
- Sat May 02, 2009 6:41 am
- Forum: VTSTTools
- Topic: why min-mode following method works?
- Replies: 6
- Views: 11431
Re: why min-mode following method works?
Yes, if you maximize in that direction, minimize in all other directions, and allow the mode you are following to become the lowest mode.
- Sat May 02, 2009 5:31 am
- Forum: VTSTTools
- Topic: why min-mode following method works?
- Replies: 6
- Views: 11431
Re: why min-mode following method works?
Min-mode following methods follow the lowest mode up the potential and down all other modes. When the method converges, it is at a maximum along the lowest mode and a minimum in all other directions. This is the definition of a first order saddle point.
- Sun Apr 26, 2009 4:55 am
- Forum: VTSTTools
- Topic: Simple question on DYNMAT
- Replies: 6
- Views: 18819
Re: Simple question on DYNMAT
Yes, the dynmat code can be used to calculate vibrational spectra. This functionality has now been implemented in vasp with the IBRION=5 tag, so you do not have to rely on this code any more. The only advantages that I know of with our (older) implementation is that you can calculate the finite diff...
- Mon Apr 13, 2009 5:28 am
- Forum: VTSTTools
- Topic: unexpected 'NaN' in the CONTCAR during NEB calculation
- Replies: 2
- Views: 6479
Re: unexpected 'NaN' in the CONTCAR during NEB calculation
This is not a problem, it just means that the velocities of the configurations are not defined.