Yes, this is one way of trying it. It may not always work, as the moments may change back (either because of the interstitial, which you cannot flip by this), or because it does not want to be in this state.

You can also try directly in case.inst to select a configuration and hope it survives the scf cycle.

In many cases, DFT+U is necessary anyway. Then flip the case.dmats; x orb, runsp -orbc; runsp -orb


On 05/17/2016 08:33 AM, Yundi Quan wrote:
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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