Dear Peter Sir and other experts, Could you please explain how to deal charged vacancy and neutral vacancy? If I remove an atom (say x^+2) from the unit cell then the Unit cell will be charged unit cell with charge -2e.If I remove an atom (say x^-2) from the unit cell then the Unit cell will be charged unit cell with charge +2e. Are the above statements are correct? If above statements are correct then please suggest me how to make the system neutral after creating vacancy. Below are the lines from case.in2 and case.inm where, as far as I know, I need to do some changes. Assuming that I have xx NE in case.in2 and I remove an atom of vacancy +2 then how I should modify these two files so that the final defective cell remains charge neutral? case.in2TOT (TOT,FOR,QTL,EFG,FERMI) -13.2 xx.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
case.inm MSR1 0.0 YES (BROYD/PRATT, BG charge (-1 for core hole), norm) I have one another question: How the number NE (here I kept it xx) in case.in2 changes case by case? In case of BaZrO3 it, NE, is 40 but I could not find any way to calculate this number manually because Ba is having +2, Zr also +2 and O is -2. Total number of atoms are 5(Ba*1, Zr*1 and O*3) in the unit cell and below is electronic configuration of atoms. Ba: 1s22s22p63s23p63d104s24p64d105s25p66s2Zr: 1s22s22p63s23p63d104s24p64d25s2O:1s2 2s2 2p4 Bold are treated as F (valence) states during initialization.Looking forward to hearing from any of the expert. Sincerely Chin
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