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
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 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.
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 r
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 sho
Yes Tran
Thank you for valuable suggestions .
On Thu, Jul 2, 2015 at 4:40 PM, 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
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 som
7 matches
Mail list logo