[Wien] How to find the valency of an element from case.scf file?

[Anup Shakya]

Dear All,

I have done non-magnetic calculations for YbB6 where Yb exist in mixed
valent state. The  scf has been converged using U and J along with SOC. I
wanted to get the information about the valency of the respective atoms
after convergence and when I checked the case.scf file I found the
following information.

CHARGES OF MIXED CHARGE DENSITY
:CTO   : INTERSTITIAL     UP =     5.246046 DN =     5.246046 TOT =
10.492091
:CTO001: CHARGE SPHERE  1 UP =    33.860076 DN =    33.860076 TOT =
67.720153
:CTO002: CHARGE SPHERE  2 UP =     1.815644 DN =     1.815644 TOT =
 3.631288
:CTO003: CHARGE SPHERE  3 UP =     1.815651 DN =     1.815651 TOT =
 3.631301

SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =    0.00000
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.00000
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.00000
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    0.00000
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.00000

It can be seen clearly that the 1st atom total charge is given as 67.72
which is close to Yb atom i.e, 70. So, if I subtract 70 from the above
number I get around 2.28. Similarly the 2nd and third atoms are B where
after subtracting the valency of B I get a value of around 1.37. Does this
mean that the ground state valency of Yb is 2.28 and B is 1.37 from the
calculations? Please suggest. Looking forward to hearing from you.

Sincerely,
Anup Pradhan Sakhya,
Visiting Fellow,
TIFR
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