[Wien] EECE Spin-orbit density of states
Why should spin-up and dn be equal ? Only in an antiferromagnet you can have this, a ferromagnet must have different spin-up/dn. Am 13.02.2013 07:41, schrieb Francisco Garcia: Dear users, I ran a EECE calculation with spin-orbit interaction and ended up with a total spin up DOS different from the total spin down DOS, and the difference is quite significantly. In the past, they always turn be equal so I wondering why the difference this time. My commands for generating the qtl files were: runsp -eece -i 400 -ec 0.1 -cc 0.1 -p -so x lapw2 -so -p -qtl -up x lapw2 -so -p -qtl -dn Thank you. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] EECE Spin-orbit density of states
Dear Prof. Blaha, Thanks for your reply. I thought SO no longer distinguishes between spin up or spin dn. Therefore x tetra -up x tetra -dn should yield the same DOS output if the atomic index is set to 0 and the qtl column is set to 1 in case.int. In that case does it matter if the system is FM or AFM (or NM)? Thank you.
[Wien] EECE Spin-orbit density of states
Dear users, I ran a EECE calculation with spin-orbit interaction and ended up with a total spin up DOS different from the total spin down DOS, and the difference is quite significantly. In the past, they always turn be equal so I wondering why the difference this time. My commands for generating the qtl files were: runsp -eece -i 400 -ec 0.1 -cc 0.1 -p -so x lapw2 -so -p -qtl -up x lapw2 -so -p -qtl -dn Thank you.
