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.
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
