Search found 117 matches
- Thu Mar 16, 2006 7:12 pm
- Forum: Bader
- Topic: non rectangular prism unit cells
- Replies: 3
- Views: 15194
- Fri Mar 03, 2006 6:57 pm
- Forum: Bader
- Topic: increasing precision of calculation
- Replies: 4
- Views: 16614
- Fri Mar 03, 2006 4:57 pm
- Forum: Bader
- Topic: increasing precision of calculation
- Replies: 4
- Views: 16614
- Wed Mar 01, 2006 6:21 pm
- Forum: VTSTTools
- Topic: Some questions about NEB and CI-NEB
- Replies: 8
- Views: 31734
- Fri Feb 24, 2006 7:03 pm
- Forum: Bader
- Topic: Spurious bader charges
- Replies: 13
- Views: 37208
- Fri Feb 17, 2006 2:23 am
- Forum: VTSTTools
- Topic: Stress effects in VASP
- Replies: 2
- Views: 11802
- Thu Feb 09, 2006 12:17 am
- Forum: Bader
- Topic: RCORE vs MIN DIST
- Replies: 12
- Views: 29170
- Wed Jan 18, 2006 7:23 pm
- Forum: Bader
- Topic: Spurious bader charges
- Replies: 13
- Views: 37208
- Tue Nov 15, 2005 1:32 am
- Forum: Bader
- Topic: Bader charges of zero for H atoms
- Replies: 1
- Views: 10266
We have seen this problem before. It has more to do with inherent limitation in the pseudo-potential / PAW formalism than our code implementation. What most likely has happened is that the Bader volumes for the H atoms are inside the core region for the PAW potentials. To properly resolve this probl...
- Wed Oct 05, 2005 5:58 pm
- Forum: Bader
- Topic: Charge analysis and Gaussian CUBE file viewer
- Replies: 5
- Views: 19533
The official viewer for Gaussian is (I believe) GaussView (http://www.gaussian.com/gv_plat.htm) but I don't think it's free. Another possibility is XCrysDen (http://www.xcrysden.org/). The people behind AtomEye might have some utilities for converting a CUBE file into a file format suitable for XCry...
- Sat Sep 17, 2005 3:20 pm
- Forum: Bader
- Topic: bader code gives segmentation fault with option 1,2 and 3
- Replies: 12
- Views: 31579
I'm running 10.3.9 with kernel 7.9.0 and the executable didn't work for me as previously mentioned. I did try it on a machine running 10.4.x and it worked fine there. Also I tried to compile my own executable and managed after some struggle (basically had to install some libraries ) to compile all t...
- Fri Sep 16, 2005 7:59 pm
- Forum: VTSTTools
- Topic: how to plot minimum energy path, after getting saddle point
- Replies: 10
- Views: 26808
- Fri Sep 16, 2005 5:48 pm
- Forum: VTSTTools
- Topic: how to plot minimum energy path, after getting saddle point
- Replies: 10
- Views: 26808
1) The two images should lie along the unstable mode. So use the two CONTCARs along with the interpolation script like: interpolate.pl 01/CONTCAR 02/CONTCAR 1.1 for one direction and interpolate.pl 02/CONTCAR 01/CONTCAR 1.1 for the other. Note that 1.1 may not be enough, you need to experiment with ...
- Fri Sep 16, 2005 5:29 pm
- Forum: VTSTTools
- Topic: how to plot minimum energy path, after getting saddle point
- Replies: 10
- Views: 26808
I would use IBRION = 3 (damped dynamics) with POTIM <= 0.1. That should map out something relatively close to the MEP. After that, if you want to, you can extract a few approximately equally spaced configurations from the XDATCAR with xdat2pos.pl and use them as an initial guess for a further NEB ca...
- Fri Sep 16, 2005 12:29 pm
- Forum: Bader
- Topic: bader code gives segmentation fault with option 1,2 and 3
- Replies: 12
- Views: 31579
Thanks for the links. This all looks very interesting. We are Mac OS based here and I tried the executable for AtomEye on my machine but it failed. Is there any way to get an updated version or even possibly the source code? Have you ever tried to use VASPVIEW, http://vaspview.sourceforge.net/ ? It ...