Dear Users Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in some file? I found VZZ001 is printed in case.scf file like
:VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.50000 I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf but facing some problems to understand it very well. M. Sajjad On Thu, Jul 2, 2015 at 4:40 PM, <t...@theochem.tuwien.ac.at> wrote: > The last value of :EFG001, :EFG002, etc. in case.scf is the one from the > last iteration, thus this is this value that you have to consider. > The EFG is a quantity assigned to a particular nucleus and there is > no total EFG defined for the unit cell. The EFG can be negative or > positive. Maybe you should read more literature on EFG, e.g., > http://www.wien2k.at/reg_user/faq/efg2.pdf > > On Thu, 2 Jul 2015, Muhammad Sajjad wrote: > > Dear Tran >> I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V / >> m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of >> EFG that is >> 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged after 25 >> cycles and for each atom 25 values of EFG printed. Am I right? >> >> M. Sajjad >> >> On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad <sajja...@gmail.com> >> wrote: >> Dear TranMany 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. >> >> >> >> >> -- >> 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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