[Pw_forum] some problem in lowdin charges

[huangchunlin1984]

Doctor:
       I have done Lowdin population analysis on the Fe clusters. From the Lowdin charges, I find that the total charge of the cluster is a little lower than the accurate value. Take the Fe3 cluster for example,using 3d4s for Fe.
    Lowdin charges:
        Atom # 1: total charge = 7.8407   ...     
        Atom # 2: total charge = 7.8407   ...     
        Atom # 3: total charge = 8.0938   ...     
    The sum charge of the three atoms is 23.7752 which is not 24. So where is the other charges ? Or is this accurate enough ?
    the input is as follows:
      &inputpp
         outdir='./'
         prefix='Fe3'
         Emin=-8.0, Emax=-1, DeltaE=0.1
         ngauss=0, degauss=0.001
       /
                                            thanks for your help.
                                            
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