[Wien] Where am I making mistake in LDA+U MAE calculation
Tuvshin D
tuvshin1230 at gmail.com
Tue Jun 11 17:23:02 CEST 2019
Truly appreciated
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06/12/19,
12:21:56 AM
On Wed, Jun 12, 2019 at 12:13 AM <tran at theochem.tuwien.ac.at> wrote:
> 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
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: blaha at theochem.tuwien.ac.at WIEN2k:
> > http://www.wien2k.at
> > WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> >
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