Re: [Wien] EFG and MM

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 = 2.5 I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf but facing

Re: [Wien] EFG and MM

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

Re: [Wien] EFG and MM

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

Re: [Wien] EFG and MM

Yes Tran Thank you for valuable suggestions . 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

Re: [Wien] EFG and MM

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

[Wien] EFG and MM

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