Dear SIESTers, I wonder how to calculate net ionic charge with SIESTA. For example, I have TiO2 anatase supercell with 12 atoms. Pseudopotential for Ti has valence electrons in 3s2 3p6 3d2 4s2 (12 electrons), O has 2s2 2p4 (6 electrons). Then i set WriteMullikenPop 2 and obtain 10.972 for each Ti 6.514 fo O Total charge is 10.972*4+6.514*8 = 96 which equals the total number of valence electrons. Then how to obtain net electric charges of Ti and O atoms? If it is the difference between number of valence electrons and a charge obtained by SIESTA, than it is much lower, than is reported in other calculations. Net charge should be around +2 for Ti and -1 for O.
-- Yurko Natanzon PhD Student Henryk Niewodniczański Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Kraków, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
