[Wien] Question regarding spin scaling (xc1) implementation in wien2k

[Peter Blaha]

No, the total energy has not been implemented. Only the potential.

Am 07.07.2016 um 02:37 schrieb Wen Fong Goh:
> Dear wien2k developers,
>
>
> I would like to know does the wien2k calculation with spin scaling (xc1)
> give a consistent total energy value? I looked up the subroutines in
> SRC_lapw0, particularly in vxclm2.f and only found the scaled exchange
> potential:
>
>             vhelp=vxu
>             vxu=(vxu*(1.d0+xc1)+vxd*(1-d0-xc1))/2.d0
>             vxd=(vhelp*(1.d0-xc1)+vxd*(1-d0+xc1))/2.d0
> I wonder if it also gives the total energy. Also, I have problem finding
> where the total energy is calculated, can anyone point it out to me? Thanks.
>
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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