Search found 2255 matches
- Sat May 31, 2008 5:08 am
- Forum: Bader
- Topic: bader analysis on CASTEP charg_frm outputs.
- Replies: 5
- Views: 12993
Re: bader analysis on CASTEP charg_frm outputs.
Wenjie has added selective printing of Bader and atomic volumes. The source and binaries have been updated.
- Fri May 30, 2008 10:08 pm
- Forum: Bader
- Topic: Version Information
- Replies: 36
- Views: 224713
Re: Version Information
v0.24 05/30/08
Wenjie added the printing of selected Bader and atomic volumes and fixed an error in the Voronoi analysis.
Wenjie added the printing of selected Bader and atomic volumes and fixed an error in the Voronoi analysis.
- Tue May 27, 2008 6:14 pm
- Forum: Bader
- Topic: bader analysis on CASTEP charg_frm outputs.
- Replies: 5
- Views: 12993
Re: bader analysis on CASTEP charg_frm outputs.
Ah, I see that we have some code for this, but the input of the desired volumes to print is not done. I remember some other people asking for this, so we'll get this to the top of the list.
- Tue May 27, 2008 5:30 pm
- Forum: Bader
- Topic: bader analysis on CASTEP charg_frm outputs.
- Replies: 5
- Views: 12993
Re: bader analysis on CASTEP charg_frm outputs.
This is very strange - I can't think of any place in the code that puts an upper limit on the number of atoms. Yes, if you are willing to make your castep.chgcar file available, we'll see what's going wrong. Maybe there is some file format problem that needs to be sorted out for castep.
- Thu May 22, 2008 3:52 pm
- Forum: VTSTTools
- Topic: neb restart
- Replies: 1
- Views: 6763
Re: neb restart
To restart the NEB, all the CONTCARs need to be copied to the POSCAR. This is not done by setting ISTART. Instead, we provide the vfin.pl script which takes all the important files from your calculation, zips them, and moves them to a specified directory. For example, if you calculation is done in a...
- Thu Apr 17, 2008 10:03 pm
- Forum: Bader
- Topic: wrong bader charge for N
- Replies: 1
- Views: 6978
Re: wrong bader charge for N
Are you using core charges? If not, use the method described at:
http://theory.cm.utexas.edu/bader/vasp.php
http://theory.cm.utexas.edu/bader/vasp.php
- Wed Apr 16, 2008 8:30 pm
- Forum: VTSTTools
- Topic: electronic iteration step ---convergence problem due to reco
- Replies: 2
- Views: 8316
Re: electronic iteration step ---convergence problem due to reco
I do not think this is related to our code. If this is the first electronic step - the program has not reached any new functions. Make sure to remove any charge or wavecar files, in case those are written or read in a different way between versions. Also, check that you removed all object files befo...
- Sun Apr 13, 2008 8:30 pm
- Forum: tsase
- Topic: Potentials on OS X
- Replies: 1
- Views: 29465
Re: Potentials on OS X
Things have changed a bit since that post (in 2005). The framework is now called TSSE, and it can be downloaded by following the instructions on the page: http://theory.cm.utexas.edu/henkelman/code/ The only module now required is numpy - this replaces numeric, scipy, and f2py. The potentials are al...
- Sun Apr 13, 2008 7:42 pm
- Forum: Bader
- Topic: Bader's volumes
- Replies: 3
- Views: 8797
Re: Bader's volumes
This is a grid-based analysis method, so the accuracy of the method will depend upon the resolution of your grid.
- Sun Apr 13, 2008 3:39 am
- Forum: VTSTTools
- Topic: Abnormal NEB energy and Convergence problem
- Replies: 9
- Views: 23285
Re: Abnormal NEB energy and Convergence problem
If you are not getting the following line in your OUTCAR, VTST: version x.xx then you have not linked our code into your vasp binary. There are instructions about how to do this on the page: http://theory.cm.utexas.edu/vtsttools/downloads/ Sending a sample vasp calculation will not help with linking...
- Sun Apr 13, 2008 2:08 am
- Forum: Bader
- Topic: Bader's volumes
- Replies: 3
- Views: 8797
Re: Bader's volumes
The program will read and analyze cube files.
- Sat Apr 12, 2008 3:47 pm
- Forum: VTSTTools
- Topic: Abnormal NEB energy and Convergence problem
- Replies: 9
- Views: 23285
Re: Abnormal NEB energy and Convergence problem
If the initial NEB is far from the minimum energy paths, the forces on the images can be very high. By this, I mean forces greater than 10 eV/Ang. In this case, second-order optimizers like LBFGS and CG (IBION = 2 and 1 respectively) are poorly behaved - they rely on calculations of the second deriv...
- Thu Apr 10, 2008 3:36 pm
- Forum: VTSTTools
- Topic: neb results analysis
- Replies: 3
- Views: 9318
Re: neb results analysis
Since you are using the climbing-image, the highest energy image along the band will converge to the saddle point.
- Thu Apr 10, 2008 3:52 am
- Forum: VTSTTools
- Topic: neb results analysis
- Replies: 3
- Views: 9318
Re: neb results analysis
That looks just fine. It would be good to set a convergence criteria, such as EDIFFG=-0.01 If you do this and run a little longer, you can make sure that your barrier of 2.86 eV does not change. Also, please don't cross-post to the vasp forum. This is a good place for transition state calculations u...
- Wed Apr 09, 2008 3:02 pm
- Forum: Bader
- Topic: zero bader charge!
- Replies: 4
- Views: 51521
Re: zero bader charge!
For the Bader analysis to work, there should be a charge density maximum around each atom. In some cases, there are enough valance electrons to reproduce this feature of the charge density. But without the proper core charge, elements in which all valance electrons are bonding (Al for example) the c...