[Wien] Fraction of electron doping-Charged cells

Mohammed Abujafar mabujafar at yahoo.com
Tue May 5 12:30:31 CEST 2015


Dear WIEN2k developers and users,Hi!I know that the procedure in WIEN2k-FAQ: Charged cells is to introduce a background charge so that the system is neutral again.As NE in case.in2 is increased by "delta" , this "delta" should be used in case.inm. My concern is about "delta" .Can I take "delta" to be a fraction number?I am concerning about doping a fraction of electron in the supercell by adding  0.1,0.2,0.3 ....etc  or removing -0.1,-0.2,-0.3....etc instead of adding or removing an integer number of electrons.I need to make sure that the procedure is also valid for doping a fraction of electrons in the supercell or not.Thanks a lot in advance.With best regardsMohammed

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