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 a
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 gre
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