Comments on: Bader analysis with SIESTA http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/ Just another WordPress weblog Sun, 06 Jul 2008 04:38:17 +0000 http://wordpress.org/?v=2.3.2 By: Alex http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/#comment-41 Alex Wed, 21 May 2008 14:21:49 +0000 http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/#comment-41 Spanning vector is the unit cell vector - origin and vectors are just to define the box in space for atoms in which you want to find the Bader charges. Ideally you should choose the grid for Bader analysis exactly the same as was used by SIESTA (that's what Denchar does) - just check the amount of grid points used by SIESTA in the .out file. No sense to make Bader grid denser if you used smaller cutoff in SIESTA itself. For good accuracy of Bader analysis, the grid cutoff should be about ~300Ry in SIESTA. I believe 300Ry translates into about 10 grid points per 1A. Spanning vector is the unit cell vector - origin and vectors are just to define the box in space for atoms in which you want to find the Bader charges.

Ideally you should choose the grid for Bader analysis exactly the same as was used by SIESTA (that’s what Denchar does) - just check the amount of grid points used by SIESTA in the .out file. No sense to make Bader grid denser if you used smaller cutoff in SIESTA itself.
For good accuracy of Bader analysis, the grid cutoff should be about ~300Ry in SIESTA. I believe 300Ry translates into about 10 grid points per 1A.

]]> By: Fei Gao http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/#comment-40 Fei Gao Wed, 21 May 2008 01:14:04 +0000 http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/#comment-40 Hi, Alex; I am trying to use your flightly modifed rho2xsf for converting *.TOCH to CUBE format. I need to input the following; (a) Enter origin point in Ang : (b) Enter 1st spanning vetor in Ang: (c) Enter 2nd spanning vetor in Ang: (d) Enter 3rd spanning vetor in Ang: Could you please share your experience with me how to chose these paramters from the calculations by SIESTA. Also, I am not sure the spanning vetor means. The rho2xsf askes grid for three spanning vector. I just wonder how large the grid should be (say 200 200 200 or 300 300 300). Many thanks, Fei Hi, Alex;

I am trying to use your flightly modifed rho2xsf for converting *.TOCH to CUBE format. I need to input the following;

(a) Enter origin point in Ang :
(b) Enter 1st spanning vetor in Ang:
(c) Enter 2nd spanning vetor in Ang:
(d) Enter 3rd spanning vetor in Ang:

Could you please share your experience with me how to chose these paramters from the calculations by SIESTA. Also, I am not sure the spanning vetor means.

The rho2xsf askes grid for three spanning vector. I just wonder how large the grid should be (say 200 200 200 or 300 300 300).

Many thanks,

Fei

]]> By: Jose Luis Rodriguez http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/#comment-2 Jose Luis Rodriguez Fri, 11 Jan 2008 17:03:11 +0000 http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/#comment-2 Hi Alex...... I'm interested in the details about Bader analisys.... Plese let me know how you deal with it. Kind regrds Jose Luis Hi Alex…… I’m interested in the details about Bader analisys…. Plese let me know how you deal with it.

Kind regrds
Jose Luis

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