[Wien] Where am I making mistake in LDA+U MAE calculation

[Tuvshin D]

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.




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06/09/19,
1:10:23 PM
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