[Wien] interstitial magnetic moment in AFM calculations

[Peter Blaha]

Seems your case.inclmcopy file is NOT correct.

In some cases the opposite can happen, namely that runsp yields a 
ferrimagnetic state, but runafm must yield :MMTOT=0 (when the inclmcopy 
file is correct).

However, I do not really understand your messages about MMI001=3 (it is 
"never" integer inside the atomic spheres) and you did not report :MMTOT.

Am 15.04.2015 um 21:07 schrieb Yin, Weiguo:
> Dear WIEN developers and users:
>
> [Questions]
> Why wasn't the interstitial magnetic moment (MMINT) constrained to zero in runafm_lapw calculations?
> Is this a bug in runafm_lapw or something else?
>
> [Symptoms]
> - I am running wien2k_14.2 on a linux cluster with ifort_12.1.3 compiler plus MKL.
> - All my calculations converged to -cc 0.0001 and -ec 0.00005.
> - The purpose of my calculations is to test runafm_lapw.
> - During init_lapw, afminput was run successfully and a correct case.inclmcopy was generated.
>
> Test 1:
> - After runafm_lapw, all atomic magnetic moments meet the AFM requirement, e.g.,
>          MMI001=3, MMI002=-3, MMI003=0...   So far, it seems perfect.
> - The problem is the existence of substantial interstitial magnetic moment:
>         MMINT=-1,        ENE= -43408.62068
> - runsp_lapw *subsequently* converged to a metastable ferrimagnetic state:
>         MMI001=1.9, MMI002=-2.3, MMINT=0.1,   ENE= -43407.99546
>
> Test 2:
> - runsp_lapw from A to Z (without runafm_lapw) converged to a nearly true AFM state with
>         MMI001=1.43896, MMI002=-1.43882, MMINT=0.00005,    ENE=-43408.34858
>    which is about 30meV per magnetic atom lower in energy than the nonmagnetic state (ENE=-43408.33109).
>
> Test 3:
> - Then, runafm_lapw starting from the nearly true AFM state obtained in Test 2, the results of Test 1 were reproduced.
>
> Regards,
> Weiguo Yin
> Condensed Matter Theory Group
> Condensed Matter Physics and Materials Science Department
> Brookhaven National Laboratory
> Upton, New York 11973-5000
> USA
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671