Dear all, I would like to ask for a clarification on the various strategies to calculate magnetic anisotropy energy (MAE) using the force theorem with DFT+U. We get values for the MAE in the order of 10^-7 eV with Wien2k, while with FLEUR and Quantum Espresso we get 10^-4 eV (for a slab), so somewhere there is an error.
Based on previous posts to the mailing list, we try the following: ***** STRATEGY 1 1. init 2. runsp_lapw -orb -p -ec 0.000001 3. init_so (which will change EMAX and set an appropriate kmesh) 4. set magnetization in case.inso 5. x lapwso -up -p -orb 6. x lapw2 -up -so -p and x lapw2 -dn -so -p 7. Add the two :SUM values in case.scf2up/dn Repeat #4-#7 to get energy differences ***** STRATEGY 2 1. init 2. init_so, but set case.inso to skip SO for all atoms. 3. runsp_lapw -orb -p -ec 0.000001 -so 4. set magnetization in case.inso 5. x lapw1 -up -c and x lapw1 -dn -c 6. x lapwso -up -p -orb 7. x lapw2 -up -so -p and x lapw2 -dn -so -p 8. Add the two :SUM values in case.scf2up/dn Change magnetization direction in case.inso and repeat #6-#8. *** Do these strategies make sense? Best regards
_______________________________________________ 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
