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
_______________________________________________
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
