I have received this warning in my log file, but it doesn't make sense to me because nelect_occ and zval are equal. Is there a reason that I am getting this warning?
Thank you,
Kale
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chkneu: nelect_occ= 0.12400000E+03, zval= 0.12400000E+03,
and input value of charge= 0.00000000000000E+00,
nelec_occ is computed from occ and wtk
zval is nominal charge of all nuclei, computed from zion (read in psp),
charge is an input variable (usually 0).
WARNING - These should obey zval-nelect_occ=charge to better than 0.10E-10
Action : check input file for occ,wtk, and charge.
Note that wtk is NOT automatically normalized when occopt=2,
but IS automatically normalized otherwise.