[Pw_forum] output of g_tensor in GIPAW
Davide Ceresoli
ceresoli at MIT.EDU
Thu Dec 3 15:46:14 CET 2009
Gregor Mali wrote:
> 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.
Hi Gregor,
Delta_g_total is in ppm, that is: (g-2.0)*10^6.
> 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?
It's all in Cartesian coordinates.
> Thank you very much for your help.
>
> Gregor Mali
Davide
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