[Pw_forum] output of g_tensor in GIPAW

[Gregor Mali]

Dear PWscf/GIPAW users,

does anybody know, what are the units and what is the actaul physical
quantity, which is given as the output of the DFT/GIPAW calculation
(job='g_tensor') and is named 'Delta g - total'?

The tensor, that I've got as a result, has very large eigenvalues (on
the order of 10^5). So either something is wrong with my calculations or
the 'Delta g' tensor is not simply g-2.000, what I thought it would be.

I also wonder in which coordinate system the tensor is expressed. Is
this the same coordinate system as the one in which the dipolar-coupling
tensor of 'hyperfine interaction calculation' is given?
  
Thank you very much for your help.

Gregor Mali



Gregor Mali
National Institute of Chemistry
Ljubljana
Slovenia