Search found 2255 matches

by graeme
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.
by graeme
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.
by graeme
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.
by graeme
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.
by graeme
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...
by graeme
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
by graeme
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...
by graeme
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...
by graeme
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.
by graeme
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...
by graeme
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.
by graeme
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...
by graeme
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.
by graeme
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...
by graeme
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...