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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