[Wien] EFG and MM

[tran at theochem.tuwien.ac.at]

Hi,

:EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
with index 1, 2, etc. as listed in case.struct (the integer next to "ATOM").
I can see that the EFG is printed twice for each atom, which is
the case when lapw0 is run twice per iterations like for hybrid
functionals. Maybe you are running hybrid functionals?

:MMIn is the spin magnetic moment inside the sphere surrounding nucleus
with index n. :MMTOT is equal to

:MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT

where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)

F. Tran

On Wed, 1 Jul 2015, Muhammad Sajjad wrote:

> Dear Users
> I am supposed to compute Electric field gradient and Magnetic moment for  Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2 both definitely >
> 1. SO their nuclear quadrupole will interact with EFG. I run the calculations as suggest in UG for In. After using the command grep :EFG *.scf I got many values
> (given below). It is  confusing which value should be selected and for which atom Ba or Co.
> 
> :EFG001:                        EFG         =    11.74814   *10**21  V / m**2
> :EFG001:                        EFG         =    11.74810   *10**21  V / m**2
> :EFG002:                        EFG         =    11.74791   *10**21  V / m**2
> :EFG002:                        EFG         =    11.74777   *10**21  V / m**2
> :EFG003:                        EFG         =   -15.19830   *10**21  V / m**2
> :EFG003:                        EFG         =   -15.19828   *10**21  V / m**2
> :EFG004:                        EFG         =     7.27133   *10**21  V / m**2
> :EFG004:                        EFG         =     7.27130   *10**21  V / m**2
> :EFG005:                        EFG         =     9.02430   *10**21  V / m**2
> :EFG005:                        EFG         =     9.02430   *10**21  V / m**2
> :EFG006:                        EFG         =     9.76192   *10**21  V / m**2
> :EFG006:                        EFG         =     9.76192   *10**21  V / m**2
> :EFG007:                        EFG         =     9.37876   *10**21  V / m**2
> :EFG007:                        EFG         =     9.37872   *10**21  V / m**2
> :EFG008:                        EFG         =     9.37871   *10**21  V / m**2
> :EFG008:                        EFG         =     9.37872   *10**21  V / m**2
> 
> Also, am I right that the total local magnetic moment for Co and O will be simply obtained by adding for each site like for Co it comes to be 2.43 + 2.43 = 4.68
> and similarly for O?
> 
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707
> 
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639
> 
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640
> 
> :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014
> 
> :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276
> 
> :MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897
> 
> :MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898
> 
> :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.00006
> 
> 
> --
> Kind Regards
> Muhammad Sajjad 
> Post Doctoral Fellow
> KAUST, KSA.
> 
>