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

[Zhu, Jianxin]

Hi Pablo,

Can you clarify your first sentence?

I thought that when we do LDA+U in the quenched magnetism mode (runsp_c_lapw), the U (and J) would affect the band structure.

Thanks,

Jianxin

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of delamora <delamora at unam.mx>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: Sunday, March 24, 2019 at 12:00 PM
To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] How to find the valency of an element from case.scf file?


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-bounces at zeus.theochem.tuwien.ac.at> en nombre de Anup Shakya <npshakya31 at gmail.com>
Enviado: sábado, 23 de marzo de 2019 07:04 p. m.
Para: wien at 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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