Dear Tran Many thanks for your prompt reply. I have completely understood how to compute MM.
About EFG: I guess we can not write total EFG for the whole system, I mean only one value of EFG ? Am I right, as it is a related to every nucleus behavior against external EF? I used the functional WCGGA. How can we select the EFG value for each nucleus if it is repeating as in my case like :EFG001:Co1 EFG = 11.74814 *10**21 V / m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2 :EFG002:Co2 EFG = 11.74791 *10**21 V / m**2 :EFG002:Co2 EFG = 11.74777 *10**21 V / m**2 :EFG003:Ba1 EFG = -15.19830 *10**21 V / m**2 :EFG003:Ba1 EFG = -15.19828 *10**21 V / m**2 Why are the values of EFG for Ba negative? I have run calculation for EFG of In using LDA and the out put is again repeating as :EFG001: EFG = -0.00432 *10**21 V / m**2 :EFG001: EFG = 0.13141 *10**21 V / m**2 :EFG001: EFG = 0.47071 *10**21 V / m**2 :EFG001: EFG = 2.66825 *10**21 V / m**2 :EFG001: EFG = 3.74518 *10**21 V / m**2 :EFG001: EFG = 3.75462 *10**21 V / m**2 :EFG001: EFG = 3.73242 *10**21 V / m**2 True Regards On Wed, Jul 1, 2015 at 3:52 PM, <t...@theochem.tuwien.ac.at> wrote: > 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. >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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