[Wien] total energy with SO+orb(H_ext)

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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