Search found 2255 matches
- Thu Apr 09, 2009 4:06 pm
- Forum: VTSTTools
- Topic: about the neb2dim.pl script
- Replies: 5
- Views: 15362
Re: about the neb2dim.pl script
If you send us a .tar.gz file of the NEB directory, we'll see what's going wrong.
- Mon Apr 06, 2009 5:34 pm
- Forum: Bader
- Topic: can the vasp code before 4.6.31 calculate Bader?
- Replies: 1
- Views: 6553
Re: can the vasp code before 4.6.31 calculate Bader?
Version 4.6.31 or later is needed to write the core charges. In some cases, the core charge is essential for the accurate calculation of Bader charges.
- Mon Apr 06, 2009 3:13 am
- Forum: VTSTTools
- Topic: energy of the TS calculated with NEB is lower!
- Replies: 4
- Views: 8539
Re: energy of the TS calculated with NEB is lower!
Yes, that is what I'm suggesting.
Also, make sure that your NEB calculation has the same parameters as the endpoint minimizations.
Also, make sure that your NEB calculation has the same parameters as the endpoint minimizations.
- Mon Apr 06, 2009 2:49 am
- Forum: VTSTTools
- Topic: energy of the TS calculated with NEB is lower!
- Replies: 4
- Views: 8539
Re: energy of the TS calculated with NEB is lower!
Try minimizing the lower energy intermediate structure. It is possible that there is an intermediate minimum between your initial and final states.
- Fri Apr 03, 2009 2:20 am
- Forum: VTSTTools
- Topic: some problem with NEB
- Replies: 2
- Views: 6983
Re: some problem with NEB
you have images set to 4 in the incar
- Sun Mar 29, 2009 10:09 pm
- Forum: VTSTTools
- Topic: A question of using NEB
- Replies: 4
- Views: 9776
Re: A question of using NEB
Look in the top of the OUTCAR file for the lines like: running on 8 nodes each image running on 1 nodes distr: one band on 1 nodes, 1 groups The only tag in the INCAR that should matter here is the IMAGES tag Also, just to be sure, you are running this in a directory where the 00-06 are subdirectori...
- Sun Mar 29, 2009 6:40 pm
- Forum: VTSTTools
- Topic: A question of using NEB
- Replies: 4
- Views: 9776
Re: A question of using NEB
Make sure that you are using an MPI version of vasp and have asked for a multiple of 5 processors for your mpi calculation.
- Fri Mar 20, 2009 4:47 am
- Forum: Bader
- Topic: Version Information
- Replies: 36
- Views: 252183
Re: Version Information
v0.25d 03/19/09
- added the possibility of specifying ranges of volumes for printing (thanks to Matthew Dyer)
- added a flag to print the sum of Bader volumes
- added the possibility of specifying ranges of volumes for printing (thanks to Matthew Dyer)
- added a flag to print the sum of Bader volumes
- Tue Mar 17, 2009 4:31 pm
- Forum: VTSTTools
- Topic: NEB reference
- Replies: 1
- Views: 7982
Re: NEB reference
You are, of course, free to cite which ever references that you think are more relevant. There is no requirement. The most important are listed at the bottom of this page: http://theory.cm.utexas.edu/henkelman/research/saddle/ I'll highlight 4, but don't feel like you have to cite them all: 1. The o...
- Tue Mar 17, 2009 6:33 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 182129
Re: Core charge
Try the serial calculation as well. The AECCAR2 density is not the same as the CHGCAR but I don't know how different they are and if the CHGCAR can be used in place of the AECCAR2 for the summation to get the total charge density. Also, try a smaller calculation. If the program is crashing during th...
- Tue Mar 17, 2009 4:53 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 182129
Re: Core charge
Try a serial run first. These multiple statements to the OUTCAR looks fishy. Also, it looks like you are using a slightly newer version of vasp than we are; we'll test to make sure that things have not changed in the core charge writing. But the parallel calculation is a much more likely explanation...
- Tue Mar 17, 2009 3:41 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 182129
Re: Core charge
Are you using PAW potentials?
- Mon Mar 16, 2009 10:46 pm
- Forum: Bader
- Topic: Strange results in Bader volumes
- Replies: 6
- Views: 12744
Re: Strange results in Bader volumes
If you are using vasp, did you follow these instructions: http://theory.cm.utexas.edu/bader/vasp.php
- Sat Mar 14, 2009 6:23 am
- Forum: VTSTTools
- Topic: some quation on CI-NEB usuage with vasp
- Replies: 9
- Views: 31059
Re: some quation on CI-NEB usuage with vasp
This is a good suggestion and I see the potential value in it. It would be a good option to include as a flag and see how it works. The only potential drawback would be if it slows down convergence of the climbing image at all. Finding saddle points is a lot harder than finding minima. Once you have...
- Sun Feb 22, 2009 7:11 pm
- Forum: Bader
- Topic: bader problem about paw GGA Ga
- Replies: 2
- Views: 8587
Re: bader problem about paw GGA Ga
Did you add the core charge using the method explained here:
http://theory.cm.utexas.edu/bader/vasp.php
http://theory.cm.utexas.edu/bader/vasp.php