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

[Parker, David S.]

You can use P1 but it will be slow. Sm2Fe17 is rhombohedral, so for anisotropy
The (1,-1,0) cell (rhombohedral coordinates) produced by initso and symmeto is 
the one to use.
See my comment of a few minutes ago.

From: Wien  on behalf of Tuvshin D 

Reply-To: A users 
Date: Tuesday, June 11, 2019 at 11:08 AM
To: A users 
Subject: [EXTERNAL] 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 
mailto:pbl...@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 0.01 -cc 0.01 -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 0.01 -cc 0.01 -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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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] [EXTERNAL] Re: Where am I making mistake in LDA+U MAE calculation

[Parker, David S.]

I would add to Peter's comments that generally, for a 2D hexagonal system (such 
as SmFe5)
The struct file to use is the one given by initso (and symmetso) for a planar 
orientation of the 
Moments - I usually use (110).  A similar comment applies to a tetragonal 
system; for rhombohedral
I use (1,-1,0) (note that in these rhombohedral coordinates the c-axis is 
(111)).  For a cubic case
it seems that the struct file should have only inversion symmetry, as this and 
the identity are
the only common elements to the (100), (110) and (111) directions. The only 
input file that should differ 
for the c-axis and planar total energy calculations is case.inso - everything 
else should be identical, with the exception
Of the WIEN2K-computed Fermi energy in case.in1.

Regarding Sm, one often gets meta-stable states that produce spurious MAE 
results on the order of hundreds
Of meV per unit cell.  If your energy difference is this large it is nearly 
certain to be a spurious (untrue) result.
To deal with these one must play around with the density matrix - one way that 
sometimes
works is to take the density matrix from the lowest energy direction and 
substitute into the 
metastable configuration.

Good luck - David Parker

On 6/11/19, 10:29 AM, "Wien on behalf of Peter Blaha" 
 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 0.01 -cc 0.01 -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 0.01 -cc 0.01 -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.
> 
> 
> 
> 
> Mailtrack 
> 

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

   P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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