Re: [Wien] MAE ERROR

[Tuvshin D]

  
  

 Reason might be RMT radiuses are not good. Please make sure all individual 
init_lapw steps properly done without any error (do it from w2web).   
  

  
  

  
  
>   
> On Aug 30, 2019 at 20:13,   (mailto:nileemasharma...@gmail.com)>  wrote:
>   
>   
>   
>   
> Thank you Tuvshin for your suggestion. But while using the low symmetry 
> structure another error occurred!!
>   
> I tried to use low symmetry 1_P1 structure in which I was unable to proceed 
> beyond "x lapw2-so -up/-dn" with an error "LAPW2: semi-core band ranges 
> too large."   
>   
> How can I solve this issue??
>   
>   
>   
> Best regards.   
> Thank you!!   
> Nileema Sharma
>   
>   
>   
>   
>   
>   
>   
>   
> On Fri, Aug 30, 2019 at 10:27 AM Tuvshin D   (mailto:tuvshin1...@gmail.com)>  wrote:
>   
> >   
> >   
> >   
> >
> >  Seems the main reason of bias in MAE calculation is you used very high 
> > symmetry in struct. It is recommended to run initso_lapw first to ensure 
> > our struct symmetry is lowest or just use lowest symmetry with P_1 (means 
> > doesn’t group any atoms).
> >   
> >
> >   
> > When we use high symmetry, structure changes when applying magnetization 
> > direction giving unreasonable MAE. Always make sure number of atoms and 
> > number of symmetry operations are same in scf and so calculation.
> >   
> >
> >   
> > The Best,
> >   
> >
> >   
> > T.
> >   
> >
> >   
> >   
> >   
> > >   
> > > On Aug 30, 2019 at 13:13,   > > (mailto:nileemasharma...@gmail.com)>  wrote:
> > >   
> > >   
> > >   
> > >   
> > >   
> > > Dear P. Blaha and WIEN2k users,
> > >   
> > > I am new to WIEN2k and using 18.2 version of it.
> > >   
> > > I am trying to apply force theorem to calculate MAE, by applying SOC in 
> > > 100 and 001 directions for spinpolarized hexagonal system.
> > >   
> > > I followed following steps for Force theorem
> > >   
> > > -took scf converged file to new directory.
> > >   
> > > -edited case.indm and case.indmc files with necessary changes in the same 
> > > directory
> > >   
> > > -initso_lapw (all atoms were applied SOC, used default values of EMAX 
> > > default, RLO to all, used new structure after SO)
> > >   
> > > -x lapw1 -up/-dn
> > >   
> > > -x lapwso -up
> > >   
> > > -x lapw2 -so -up/-dn
> > >   
> > > First I tried to use low symmetry 1_P1 structure in which I was unable to 
> > > proceed beyond "x lapw2-so -up/-dn" with an error "LAPW2: semi-core 
> > > band ranges too large." 
> > >   
> > > So, I have used the original structure for calculation (high symmetry 
> > > structure-24 symmetry)
> > >   
> > > In this case 001 direction works fine, but in 100 direction number of 
> > > in-equivalent atoms increases and symmetry is reduced to 8.
> > >   
> > > Would it effect my further calculations and the result for MAE?
> > >   
> > > If I can resolve this problem can you please suggest me the best way to 
> > > get rid of these problems?
> > >   
> > > Thank you!!
> > >   
> > >   
> > >   
> > >   
> > >
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Re: [Wien] MAE ERROR

[Tuvshin D]

  
  

 Seems the main reason of bias in MAE calculation is you used very high 
symmetry in struct. It is recommended to run initso_lapw first to ensure our 
struct symmetry is lowest or just use lowest symmetry with P_1 (means doesn’t 
group any atoms).
  

  
When we use high symmetry, structure changes when applying magnetization 
direction giving unreasonable MAE. Always make sure number of atoms and number 
of symmetry operations are same in scf and so calculation.
  

  
The Best,
  

  
T.
  

  
  
  
>   
> On Aug 30, 2019 at 13:13,   (mailto:nileemasharma...@gmail.com)>  wrote:
>   
>   
>   
>   
>   
> Dear P. Blaha and WIEN2k users,
>   
> I am new to WIEN2k and using 18.2 version of it.
>   
> I am trying to apply force theorem to calculate MAE, by applying SOC in 100 
> and 001 directions for spinpolarized hexagonal system.
>   
> I followed following steps for Force theorem
>   
> -took scf converged file to new directory.
>   
> -edited case.indm and case.indmc files with necessary changes in the same 
> directory
>   
> -initso_lapw (all atoms were applied SOC, used default values of EMAX 
> default, RLO to all, used new structure after SO)
>   
> -x lapw1 -up/-dn
>   
> -x lapwso -up
>   
> -x lapw2 -so -up/-dn
>   
> First I tried to use low symmetry 1_P1 structure in which I was unable to 
> proceed beyond "x lapw2-so -up/-dn" with an error "LAPW2: semi-core band 
> ranges too large." 
>   
> So, I have used the original structure for calculation (high symmetry 
> structure-24 symmetry)
>   
> In this case 001 direction works fine, but in 100 direction number of 
> in-equivalent atoms increases and symmetry is reduced to 8.
>   
> Would it effect my further calculations and the result for MAE?
>   
> If I can resolve this problem can you please suggest me the best way to get 
> rid of these problems?
>   
> Thank you!!
>   
>   
>   
>   
>
>___ Wien mailing list 
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the 
> MAILING-LIST at: 
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[Wien] Where do one find spin orbit coupling contribution matrix

[Tuvshin D]

Dear Users, after spin orbit calculation of MCA is finished, where can I
get orbital contribution matrix to see which atoms of the system gives most
of anisotropic energy.

Best, T.
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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

[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?




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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
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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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> --
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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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Re: [Wien] LAPWDM crashing on SOC calculation

[Tuvshin D]

  
  

 Truly appreciate all fruitful advices. Learned quite few things today, it’ll 
help a lot in all my future WIEN2k calculations.
  

  
  

  
  
>   
> On May 10, 2019 at 23:23,   (mailto:pbl...@theochem.tuwien.ac.at)>  wrote:
>   
>   
>   
>   >  I run initso_lapw for both directions on saved scf job by choosing "I  
> >  have SP case" (run symmetso). Should I then use new structure for SO  
> >  calculations?
>
> Yes of course. Please check previous posts on magnetocrystalline anisotropy.
>
>
> >  Also, how do I convert total energy with other results (eg. my system  
> >  gives -85014 Ry which is over -1MeV, it had around -160eV on vasp)
>
> VASP is a pseudopotential method and the energies are not comparable.  
> Anyway, the absolute value of a total energy is meaningless (change PBE  
> to LDA), only energy differences are important.
>
> >   
> >   
> >   
> >   
> >   
> >  Mailtrack  
> >   
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> >
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> >
> >  05/10/19, 10:02:28 PM  
> >   
> >   
> >  On Fri, May 10, 2019 at 2:22 PM Peter Blaha  
> >   mailto:pbl...@theochem.tuwien.ac.at>>  
> > wrote:
> >   
> >  Most likely, for M=(11-2) the symmetry is not correct anymore.
> >   
> >  Did you run initso (and symmetso) again for the new direction ?
> >   
> >  Or, better, do all directions with a "common" lower symmetry.
> >   
> >  PS: Otherwise, check erroro and outputdm* files for error messages.
> >   
> >  Am 10.05.2019 um 04:03 schrieb Tuvshin D:
> >   >  Hello experts, i've been calculating MAE (Magnetic Anisotropy
> >  Energy)
> >   >  with energy difference of [111] and [11-2] direction with SOC
> >   >  calculation. Without U+ effect the MAE is found nicely, but with
> >   >  inclusion of -orb tag the [111] direction is running normally but
> >  [11-2]
> >   >  direction is constantly crashing in LAPWDM. Last line of .dayfile
> >  follows:
> >   >
> >   >   >  lapwdm -up -p -c -so (10:34:32) running LAPWDM in
> >  parallel mode
> >   >  ** LAPWDM crashed!
> >   >  error: command /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so
> >   >  uplapwdm.def failed
> >   >
> >   >   >  stop error
> >   >
> >   >  Every input file (expect magnetization direction) is same between
> >  [111]
> >   >  which finishes normally and [11-2] which constantly crashing. Any
> >  tips
> >   >  on how to make it running?
> >   >
> >   >
> >   >
> >   >
> >   >  Mailtrack
> >   >
> >   
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> >   
> >   >  05/10/19, 11:01:38 AM
> >   >
> >   >
> >   >  ___
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> >   
> >  --  
> >  --
> >  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
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> >  WWW:
> >  
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> >   
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> >  __

Re: [Wien] LAPWDM crashing on SOC calculation

[Tuvshin D]

Thank you so much for reply, professor Blaha.

I run initso_lapw for both directions on saved scf job by choosing "I have
SP case" (run symmetso). Should I then use new structure for SO
calculations?

Also, how do I convert total energy with other results (eg. my system gives
-85014 Ry which is over -1MeV, it had around -160eV on vasp)





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05/10/19,
10:02:28 PM

On Fri, May 10, 2019 at 2:22 PM Peter Blaha 
wrote:

> Most likely, for M=(11-2) the symmetry is not correct anymore.
>
> Did you run  initso (and symmetso) again for the new direction ?
>
> Or, better, do all directions with a "common" lower symmetry.
>
> PS: Otherwise, check erroro and outputdm* files for error messages.
>
> Am 10.05.2019 um 04:03 schrieb Tuvshin D:
> > Hello experts, i've been calculating MAE (Magnetic Anisotropy Energy)
> > with energy difference of [111] and [11-2] direction with SOC
> > calculation. Without U+ effect the MAE is found nicely, but with
> > inclusion of -orb tag the [111] direction is running normally but [11-2]
> > direction is constantly crashing in LAPWDM. Last line of .dayfile
> follows:
> >
> >  >   lapwdm -up -p -c -so(10:34:32) running LAPWDM in parallel
> mode
> > **  LAPWDM crashed!
> > error: command   /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so
> > uplapwdm.def   failed
> >
> >  >   stop error
> >
> > Every input file (expect magnetization direction) is same between [111]
> > which finishes normally and [11-2] which constantly crashing. Any tips
> > on how to make it running?
> >
> >
> >
> >
> > Mailtrack
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> > 05/10/19, 11:01:38 AM
> >
> >
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> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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[Wien] LAPWDM crashing on SOC calculation

[Tuvshin D]

Hello experts, i've been calculating MAE (Magnetic Anisotropy Energy) with
energy difference of [111] and [11-2] direction with SOC calculation.
Without U+ effect the MAE is found nicely, but with inclusion of -orb tag
the [111] direction is running normally but [11-2] direction is constantly
crashing in LAPWDM. Last line of .dayfile follows:

>   lapwdm -up -p -c -so(10:34:32) running LAPWDM in parallel mode
**  LAPWDM crashed!
error: command   /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so uplapwdm.def
 failed

>   stop error

Every input file (expect magnetization direction) is same between [111]
which finishes normally and [11-2] which constantly crashing. Any tips on
how to make it running?




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