Search found 8 matches
- Tue Sep 28, 2010 12:26 pm
- Forum: VTSTTools
- Topic: help with writing a nebspline script in matlab
- Replies: 3
- Views: 8336
Re: help with writing a nebspline script in matlab
Hi Graeme Thanks a lot for your help. It finally worked. I also got some help from Andri through private emails. However, I think there is still a small error in the corrected formula in the Errata of the paper. But not in the perl script. If I changed the formula by having: 1. a negative sign in fr...
- Mon Sep 27, 2010 1:01 am
- Forum: VTSTTools
- Topic: help with writing a nebspline script in matlab
- Replies: 3
- Views: 8336
help with writing a nebspline script in matlab
I was trying to write a nebspline script in matlab (which is supposed to be a computer lab exercise in a chemistry class) but there seems to be something wrong. The spline is not continuos and takes very high and low values (on the order of 10 eV when the barrier is 0.5 eV and the forces are low). S...
- Fri Feb 24, 2006 1:04 pm
- Forum: Bader
- Topic: Spurious bader charges
- Replies: 13
- Views: 35972
Well, initially when mcorralv calculated the molecule which was lying through the wall he got 4.1566 and 3.8916 electrons for the two different C atoms. When he calculated it when it was inside the cell, don't going through boundary conditions, then he got 4.0639 and 4.0751 el for each C atoms, whic...
- Thu Feb 23, 2006 10:39 am
- Forum: Bader
- Topic: Spurious bader charges
- Replies: 13
- Views: 35972
- Fri Oct 14, 2005 12:16 pm
- Forum: Bader
- Topic: pseudo-potential dependent charges
- Replies: 4
- Views: 20588
Hi Graeme and Andri I have calculated the H2O molecule in the ab initio code dacapo. Here are the results of the bader analysis, ACF.dat: # X Y Z VORONOI BADER % MIN DIST ------------------------------------------------------------------------------------------ 1 14.2841 15.7456 15.8223 1.2366 0.001...
- Wed Oct 05, 2005 4:30 pm
- Forum: Bader
- Topic: Charge analysis and Gaussian CUBE file viewer
- Replies: 5
- Views: 18939
Charge analysis and Gaussian CUBE file viewer
Hi developers ! I have been able to run the new bader program on the cube files created in dacapo. I would like to do some analysis on my system wich is a dissolved proton in water and a metal slab. The perpose is to cheack out how much the hydrogen atom I initially placed in the water is dissolved ...
- Sat Jun 04, 2005 1:39 am
- Forum: Bader
- Topic: bader - cube files
- Replies: 3
- Views: 17497
cube files from dacapo - asymmetry in H2
Hi Graeme I have multiplied the charge density with the volume of the cell divided with the number of grid points and changed it into atomic units and the bader program works with these cube files I am able to produce from dacapo NetCDFiles. The number of electrons is a little bit higher than 2, how...
- Tue May 17, 2005 8:52 pm
- Forum: Bader
- Topic: bader - cube files
- Replies: 3
- Views: 17497
bader - cube files
Hi I am using the DFT code dacapo and needs to do a bader analysis. I have created a cube file that seems to be a little bit wrong though, but I am not sure what that is. Here is the beginning of the file: __________________________________________ ASE CUBE FILE OUTER LOOP: X, MIDDLE LOOP: Y, INNER ...