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

[tran at theochem.tuwien.ac.at]

Yes this is that. P1 means only one symmetry operation (identity) in
struct file. The goal is to make all calculations
(for the different directions) with the same struct file.


On Tuesday 2019-06-11 17:07, Tuvshin D wrote:

>Date: Tue, 11 Jun 2019 17:07:38
>From: Tuvshin D <tuvshin1230 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] Where am I making mistake in LDA+U MAE calculation
>
>Thanks you sir, lowest symmetry in P1 means it's better to not group
>individual atoms right? For my example of Sm2Fe17, I should make struct file
>with 19 individual atoms instead of 5  that x symm of init generates to me
>(or 8 in certain direction)
>
>My inaccuracy comes from that my struct file changed in -so calculation.
>Best way to prevent is use P1 with ungrouped all atoms, is it correct?
>
>
>
>
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>On Tue, Jun 11, 2019 at 11:29 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
>wrote:
>      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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>      --
>
>                                             P.Blaha
>      --------------------------------------------------------------------------
>      Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
>      Vienna
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>      Email: blaha at theochem.tuwien.ac.at    WIEN2k:
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