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