[Wien] EFG and MM

[Muhammad Sajjad]

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.
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