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 IORHO, which may be used by an application program in later versions. Remember that, within the SIESTA sign convention, the electron charge density is positive and the ionic charge density is negative. /Use:/ File SystemLabel.TOCH is only written, not read, by siesta. /Default value:/ .false. " Michel Sassi wrote:
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.
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