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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