Anup, If you have done a non-magnetic calculation then there is no point to include U and J (*inorb)
Now, a question; why do you say that Yb exists in a mixed valent state? I calculated this compound and I got a large Yb:4f state at Ef, and a tiny Yb:5d, the B contribution is also very small So, my question; Can this be called "a mixed valent state"? Saludos Pablo ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Anup Shakya <npshaky...@gmail.com> Enviado: sábado, 23 de marzo de 2019 07:04 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] How to find the valency of an element from case.scf file? 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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