Definitely, MAE calculations should ALWAYS be done with ONE struct file
of lowest symmetry (eventually in P1) to avoid any possible biases.
Usually initso will change your struct file and reduce symmetry. Take
the reduced symmetry file and put another magnetization direction.
Repeat such that at the end no further symmetry change appears in any of
your desired directions.
With this struct file do a non-SO calculation with -orb (PS: You should
NEVER use -orb right after init_lapw, but always converge first with
GGA, then create new dmatup/dn files (x lapwdm -up/dn); save and then
continue with -orb.
Obviously, LDA+U can lead to different (meta-stable) solutions and then
a comparison of total energies is not possible.
On 6/9/19 6:13 AM, Tuvshin D wrote:
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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