[Pw_forum] Charge analysis in QE

[Yang, Chi-Ta]

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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