[Wien] flip magnetic moment

Yundi Quan quanyundi at gmail.com
Tue May 17 08:33:25 CEST 2016


Hi,
I want to calculate the magnetic exchange J. Is it a reasonable
approximation to first converge to the desired magnetic state
self-consistently and then swap the spin up charge with the spin down
charge of a particular ion (case.valclmup, case.valclmdn and case.clmup,
case.clmdn) and do runsp_lapw -i 1 once. The energy different divided by 2
(or whatever factor that comes from the Ising model) would give the
magnetic exchange J.
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