Dear Igor,
Thanks for the report.
If I'm right, then the L*H term is calculated in orb (and added to E-tot
in mixer.
I could imagine adding an option "4" in case.inorb, which is identical
to case 3, but does not write this term.
Would that make sense to you ??
Peter
On 12/19/18 10:52 PM, mazin wrote:
I've been testing the orbital potential module in the 3rd mode (external
field).
The case.inorb file is as follows:
3 1 1
PRATT 0.2
1 1 2 (for Mo, or 1 3 0 1 2 for Cu)
1000
0.0000000E+00 0.0000000E+00 1.000000
I am varying the field and plotting the total energy as a function of
the induced, comparing it with the fixed spin moment calculations. My
testing materials are Cu and Mo, so I do not expect a considerable
difference. If I run calculations without spin orbit, i.e., runsp -orb,
I get a perfect agreement. If I add so, that is, runsp -orb -sp, I get
an unphysical result, namely the total energy decreases with the field.
However, if I plot E+L*Hext instead, where L is the calculated orbital
moment, I recover a decent agreement with the FSM calculations.
Of course, one can define the total energy including or excluding
interaction with the external field -L*H, but there are several reasons
not to include it here:
(1) it is not included for spin moments
(2) by not including it, one can compare directly with the FSM calculations
(3) If it is not included, one can calculate the full susceptibility by
differentiating the total energy w.r.t. the external field.
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