Dear WIEN2k users, while my normal MAE calculations are being well achieved, LDA+U or inclusion of Orbital Potential methods giving not so reliable results, makes me wonder if I'm doing correct or not. I'd really appreciate if anyone with an experience on MAE calculations make quick skim through my steps and point out where did I went wrong. System is SmFe and calculating DM and U only on Sm atom. Full list of my given commands are included.
1. I make directory, bring struct file and run (init_lapw) 2. Set proper case.indm case.indmc and case.inorb files and run (runsp_lapw -p -orb -ec 0.000001 -cc 0.000001 -fc 0.001 -i 500 -NI) 3. After reached convergence, (save_lapw -d name) to save results. 4. Make 2 new directory for each magnetization directions and copy above result to them. 5. Run initso_lapw for setup on each of directions. 6. Now run (runsp_lapw -p -so -orb -ec 0.000001 -cc 0.000001 -fc 0.001 -i 500 -NI) 7. Get MAE from difference between energy of 2 directions (from bottom of case.scf) as -orb already calculated DM. Is there any wrong steps, if I were to run SO first then scf, what would be its step, or should I include -orb after normal scf. Thanks for your kind attention, best of all. [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> 06/09/19, 1:10:23 PM
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