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

Wen Fong Goh christopher_gohwf at hotmail.com
Thu Jul 7 02:37:21 CEST 2016


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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