Re: [SIESTA-L] Total electron density

Hi Michel and all the list Take a look at section 7.11 of the manual, I think this is what you want: " **SaveTotalCharge** (/logical/): Instructs to write the total charge density (ionic+electronic) at the mesh used by DHSCF, in file SystemLabel.TOCH. This file can be read by routine IO

Re: [SIESTA-L] Total electron density

Hi, I modified the code a little but to do this. You'll get the idea here http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/ Some code is there, but it's not final. I'll be glad to finish it with someone's help. Michel Sassi wrote: Hi everybody, I would like to extract the t

Re: [SIESTA-L] Total electron density

Dear Michel, Take a look into the article about Bader analysis in SIESTA by Olexandr Voznyy: http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/ It may be helpful for you. regards, Yurko 2008/6/19 Michel Sassi <[EMAIL PROTECTED]>: > Hi everybody, > > I would like to extract the to

[SIESTA-L] Total electron density

Hi everybody, I would like to extract the total electron density (core+valance) at the end of SIESTA calculations in order to use it in a Bader analysis. How can i take into account the core electron density in the .RHO file ? Have you some suggestions ? Thank you, best regards. Michel Sassi.