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

[Ahmad Asali]

 Hello,

1. First of all, as Prof. Blaha says always use the lowest symmetry. This
means always run initso_lapw in ALL magnetic directions before any SCF.
2. obviously, any follow-up step should use the converged charges and
densities. so yes, use the files created before, if you are continuing the
calculation.
3. the values of (U, J) are given in RYDBERG in WIEN2k. most papers write
the values in eV. make sure you have the right values. for f-electrons of
Sm in Sm2Co17, the values for (U, J) should be roughly about (5.7, 0.7) eV.
turn this into RYDBERG and test them. change the value in 0.2 eV steps to
find best agreement. the +U calculation is not ab-initio (unless you
calculate (U,J) from Raccah parameters).
4. WIEN2k user guide suggests using U_eff = (U-J) and then J=0. my
experience suggests you use both U and J, which works better for
f-electrons.

5. it is my personal experience, that starting with non-spin polarized
calculation is better than starting with spin-polarized. formally, DFT only
guarantees an energy minimum if there is no spin-polarization. this means
that starting with runsp_lapw could find a local minimum but not the
absolute minimum. then the quantum numbers of angular momentum would be
wrong and the magnetic moments would be false. so I suggest you start with
the non-spin polarized calculation, then go to spin-polarized (SRC) and
then SOC.
a) init_lapw + initso_lapw + x lapwdm b) run_lapw -orb, c) runsp_lapw -orb,
d) runsp_lapw -so -orb.

6. you can also test the following: include -orb only after the convergence
of SOC. that means
a) run_lapw, b) runsp_lapw, c) runsp_lapw -so, d) x lapwdm, e) runsp_lapw
-so -orb

On Tue, Jun 11, 2019 at 5:23 PM Tuvshin D  wrote:

> Truly appreciated
>
>
>
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>  Sender
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>  06/12/19,
> 12:21:56 AM
>
> On Wed, Jun 12, 2019 at 12:13 AM  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 
>> >Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>> >To: A Mailing list for WIEN2k users 
>> >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?
>> >
>> >
>> >
>> >
>> >Mailtrack
>> >Sender notified by
>> >Mailtrack 06/11/19, 11:51:42 PM
>> >[5ecdf98e77e1337fcb068fb5d8e03e6b0c061794.png?u=3834765]
>> >
>> >On Tue, Jun 11, 2019 at 11:29 PM Peter Blaha <
>> 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 in

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

[Tuvshin D]

Truly appreciated



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On Wed, Jun 12, 2019 at 12:13 AM  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 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >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?
> >
> >
> >
> >
> >Mailtrack
> >Sender notified by
> >Mailtrack 06/11/19, 11:51:42 PM
> >[5ecdf98e77e1337fcb068fb5d8e03e6b0c061794.png?u=3834765]
> >
> >On Tue, Jun 11, 2019 at 11:29 PM Peter Blaha <
> 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.
> >  >
> >  >
> >  >
> >  >
> >  > Mailtrack
> >  ><
> https://mailtrack.io?utm_source=gmail_medium=signature_campaign=si
> >  gnaturevirality5&>
> >  >   Sender notified by
> >  > 

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

[tran]

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 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
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?




Mailtrack
Sender notified by
Mailtrack 06/11/19, 11:51:42 PM
[5ecdf98e77e1337fcb068fb5d8e03e6b0c061794.png?u=3834765]

On Tue, Jun 11, 2019 at 11:29 PM 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
 
><https://mailtrack.io?utm_source=gmail_medium=signature_campaign=si
 gnaturevirality5&>
 >       Sender notified by
 > Mailtrack
 
><https://mailtrack.io?utm_source=gmail_medium=signature_campaign=si
 gnaturevirality5&>
 > 06/09/19, 1:10:23 PM 
 >
 >
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 > Wien@zeus.theochem.tuwien.ac.at
 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 > SEARCH the MAILING-LIST at: 
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 >

 --

                                        P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
 Vienna
 Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.at    WIEN2k:
 http://www.wien2k.at
 WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
 --
 ___
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 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Where am I making mistake in LDA+U MAE calculation

[Tuvshin D]

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?




[image: Mailtrack]

Sender
notified by
Mailtrack

06/11/19,
11:51:42 PM

On Tue, Jun 11, 2019 at 11:29 PM 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
> > <
> https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;>
>
> >   Sender notified by
> > Mailtrack
> > <
> https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;>
>
> > 06/09/19, 1:10:23 PM
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:
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>
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Re: [Wien] Where am I making mistake in LDA+U MAE calculation

[Peter Blaha]

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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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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[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 0.01 -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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1:10:23 PM
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