Dear all,
I want to study the electron on s,p,d... orbitals. So I set LORBIT=11 in INCAR, then integral the DOSCAR from the lowest energy to the fermi energy. But the summation of the electron number of s, p, d orbitals is less than the total electron number. What's the reason? How can I get the electron number of each orbitals?
Thank you very much.
xfh
electron number by integral the DOSCAR
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xfh00
electron number by integral the DOSCAR
Last edited by xfh00 on Thu Nov 11, 2010 12:13 am, edited 1 time in total.
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physicalattraction
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electron number by integral the DOSCAR
I asked the same question one month ago, have a look here for an answer: http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.8168
Last edited by physicalattraction on Fri Nov 19, 2010 9:36 am, edited 1 time in total.