In case.scf :NEC02 and :CHA are the total and valence electrons, respectively.
On Wednesday 2017-08-23 09:11, mandeep hooda wrote:
Date: Wed, 23 Aug 2017 09:11:00 From: mandeep hooda <mandeep...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Regarding electron numbers Dear Wien2k users, The total number of electrons are usually given in scf file. Is there any file containing number of core electrons or valence electrons ?. If not, can we calculate the number of core electrons from the total number by any formula or other means ?. Your comments will be appreciable. Thanking you in advance Mandeep Kumar Hooda Physics Scholar
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
