[Wien] Convergence Problem
Peter Blaha
peter.blaha at tuwien.ac.at
Tue May 2 15:08:51 CEST 2023
I cannot see the images, but from :ene and :dis it seems that you are
pretty well converged for a metal. It is not uncommon that one cannot
converge a metal to arbitrary values.
Check the band ranges around EF (:BAND) to see if you get "nearly" an
insulator or a clear metal and plot the band structure.
Am 02.05.2023 um 13:37 schrieb Hülya Gürçay:
> Dear Prof. Dr. Blaha and Prof. Dr. Marks,
>
> Thank you for your valuable solutions,
> I'm using WIEN2k 21 version,
>
> In 200 iterations, Grep :GAP case.scf, it is all 0 value.
> in inm_tau file;
> 0.40 mixing FACTOR for BROYD/PRATT scheme
> grep :DIS values are oscillating as you can see below it's graph.
> image.png
>
>
> I tried 0.20 and 0.10 for mixing FACTOR for BROYD/PRATT scheme
>
>
> With 0.20;
>
> cycle 200 (Tue Apr 25 23:32:15 +03 2023) (1/98 to go)
>
> :ENERGY convergence: 1 0.00001 .0000022000000000
>
> :CHARGE convergence: 0 0.0001 .0017906
>
>> charge in SCF NOT CONVERGED
>
>> stop
>
> image.png
>
>
>
> With 0.1;
>
> cycle 200 (Tue Apr 25 23:26:47 +03 2023) (1/98 to go)
>
> :ENERGY convergence: 1 0.00001 .0000034700000000
>
> :CHARGE convergence: 0 0.0001 .0042401
>
>> charge in SCF NOT CONVERGED
>
>> stop
>
>
> image.png
>
>
>
>
>
> You can find below my mBJ calculation steps that i've done , is there
> any mistakes in my calculation steps?
>
> 1. I've made scf calculations with exchange correlation pot. PBEsol and
> it converged for ec:0.00001 and cc:0.0001 parameters
> 2. I have created a new directory called scf_mbj and copied the
> directory where the scf files located this directory.
> 3. I used these commands respectively ;
> 4. init_mbj
> 5. runsp_lapw -i 1 -NI
> 6. save_lapw PBEsol
> 7. init_mbj_lapw
> 8. I choose 1, mBJ (for bulk solids)
> 9. I choose 0, original mBJ
> 10. runsp_lapw -i 200 -cc 0.0001 -ec 0.00001
>
>
> Your suggestions are valuable for me ,
> Thanks in advance
>
>
>
> Laurence Marks <laurence.marks at gmail.com
> <mailto:laurence.marks at gmail.com>>, 25 Nis 2023 Sal, 12:39 tarihinde
> şunu yazdı:
>
> In addition to what Peter said:
>
> * Please read carefully
> http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf <http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf>
>
> * Why are you trying to converge ee to 0.00001? This may be too
> small to be useful.
>
> * The most common reason for convergence problems is a bad problem,
> for instance RMTs too small, confused au for Angstroms.
>
> * What version are you using? With a recent one did you uncomment
> "STIFF"?
>
> * Check-mixing is much more useful than what you provided.
>
> --
> Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
>
> On Tue, Apr 25, 2023, 04:23 Peter Blaha <peter.blaha at tuwien.ac.at
> <mailto:peter.blaha at tuwien.ac.at>> wrote:
>
> Please check the relevant quantity. For a mbj calculation this
> is usually the gap.
>
> grep :GAP case.scf
>
> Is it converged and stable ?
>
> Also monitor :DIS how it changes (smooth or with jumps or with
> long-term slow oszillations?), which may give further hints.
>
> mBJ calculations sometimes converge quite difficult, because the
> kinetic energy density (tausum) is mixed separately using PRATT
> and the density mixing (using MSR1) may be confused because it
> does not know about the tausum. In addition there is a "3rd
> mixing" in lapw0 (potential mixing, which depends on the "greed"
> of the last cycle - which cannot be changed by an input)
>
> Sometimes it helps to:
>
> i) change the mixing factor in case.inm_tau ( even larger when
> convergence is slow but smooth, smaller when oszillating !)
>
> ii) change for a couple of iterations (maybe 20) to PRATT in
> case.inm, then continue again with MSR1
>
>
> Am 25.04.2023 um 11:01 schrieb Hülya Gürçay:
>> Dear Prof. Dr. Blaha and WIEN2k users,
>>
>> I've been using Wien2k since 4 months. I am a physics master's
>> student, calculating the magnetic and thermoelectric
>> properties of quaternary Heusler compounds. I have a question,
>>
>> Energy and charge converged with PBEsol but not with
>> PBEsol-mbj potential .
>>
>> Xc potential : PBEsol - mbj
>> cc: 0.0001
>> ec: 0.00001
>> kmesh:20,20,20
>>
>> Below I am sharing the results got after 100, 150 and 200
>> iterations.
>>
>> cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go)
>> :ENERGY convergence: 0 0.00001 .0001018050000000
>> :CHARGE convergence: 0 0.0001 .0079100
>> > energy in SCF NOT CONVERGED
>> > stop
>>
>> cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go)
>> :ENERGY convergence: 1 0.00001 .0000068950000000
>> :CHARGE convergence: 0 0.0001 .0032008
>> > charge in SCF NOT CONVERGED
>> > stop
>>
>> cyle 200 <>(Sun Apr 23 00:47:57 +03 2023) >(1/98 to go)
>> :ENERGY convergence: 1 0.00001 .0000027900000000
>> :CHARGE convergence: 0 0.0001 .0021041
>> > charge in SCF NOT CONVERGED
>> > stop
>>
>> What should I do to get convergence? Please give your valuable
>> suggestions
>>
>> BestRegards,
>> Hülya
>>
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>
> --
> -----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email:peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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