Dear All,
For the charge analysis in QE, is it fine to use the charge values from the
.out files? (below)
If yes, do you recommend to use high K point for a better quality of these
values or other recommendations? What kind of charge is this (ex: bader...) ?
Magnetic moment per site:
atom: 1 charge: 2.1845 magn: 0.1742 constr: 0.0000
atom: 2 charge: 2.1716 magn: 0.1740 constr: 0.0000
atom: 3 charge: 2.1820 magn: 0.1742 constr: 0.0000
atom: 4 charge: 2.1826 magn: 0.1743 constr: 0.0000
atom: 5 charge: 2.1711 magn: 0.1739 constr: 0.0000
atom: 6 charge: 2.1841 magn: 0.1741 constr: 0.0000
atom: 7 charge: 7.3535 magn: 1.9625 constr: 0.0000
atom: 8 charge: 7.3507 magn: 2.0039 constr: 0.0000
Thanks a lot,
Chi-Ta Yang
University of Iowa
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