[Wien] plz help required

Laurence Marks L-marks at northwestern.edu
Wed Mar 28 15:02:30 CEST 2012


Most surfaces (particularly oxides) have relatively high symmetry.
And, just because you used software to create the surface does not
make it right.

Attach the structure file (please attach rather than include it); 99%
it has physical errors.

2012/3/28 arqum hashmi <arqumhashmi at yahoo.com>:
> Dear Laurence Marks,
>
> one thing is this that it is the surface thin film calculation not the bulk.
> that's why it is not physically incorrect. i told you in last mail i used
> one software for creating this structure and also untill scf cycle is
> converged. but when i take into account LDA+U then it gives that problem.
>
> Best Regards
>
> ________________________________
> From: Laurence Marks <L-marks at northwestern.edu>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Sent: Tuesday, March 27, 2012 9:36 PM
> Subject: Re: [Wien] plz help required
>
> I doubt that a structure with 50 unique atoms is physically correct,
> and by reducing the symmetry you are making your problem much, much
> harder than it should be. Fe2O3 is a high-symmetry structure, and if
> you have correctly used full precision when creating the structure
> (i.e. 0.33333333 not 0.33330000 for fractional positions) WIen2k will
> recognize this and simplify if you do the recommended initialization.
> This will be faster, more accurate and simpler.
>
> Have you used a viewer (e.g. Xcrygen, Atoms, or "x struct2cif" then a
> cif viewer) to look at it?
>
> 2012/3/28 arqum hashmi <arqumhashmi at yahoo.com>:
>> Dear wien2k users,
>> I am trying to do a LDA+U calculation on a Fe2O3 with 50 atoms per unit
>> cell. My struct file shows that all 50 atoms are non-equivalent.I had run
>> SCF cycles separately  with only spin polarized option and then take into
>> account  LDA+U only for Fe atoms which are 20 atoms (index in struct file
>> 31 -50).
>>
>> i prepared my case.inorb and case.indmc like this
>> case.indmc
>> -9.                      Emin cutoff energy
>>  20                      number of atoms for which density matrix is
>> calculated
>>  31  1  2     index of 1st atom, number of L's, L1
>>  32  1  2     dtto for 2nd atom, repeat NATOM times
>>  33  1  2
>>  34  1  2
>>  35  1  2
>>  36  1  2
>>  37  1  2
>>  38  1  2
>>  39  1  2
>>  40  1  2
>>  41  1  2
>>  42  1  2
>>  43  1  2
>>  44  1  2
>>  45  1  2
>>  46  1  2
>>  47  1  2
>>  48  1  2
>>  49  1  2
>>  50  1  2
>>  0 0           r-index, (l,s)index
>>
>> case .inorb
>>
>>   1 20  0                     nmod, natorb, ipr
>> PRATT  1.0                     BROYD/PRATT, mixing
>>   31 1 2                          iatom nlorb, lorb
>>   32 1 2                          iatom nlorb, lorb
>>   33 1 2                          iatom nlorb, lorb
>>   34 1 2                          iatom nlorb, lorb
>>   35 1 2                          iatom nlorb, lorb
>>   36 1 2                          iatom nlorb, lorb
>>   37 1 2                          iatom nlorb, lorb
>>   38 1 2                          iatom nlorb, lorb
>>   39 1 2                          iatom nlorb, lorb
>>   40 1 2                          iatom nlorb, lorb
>>   41 1 2                          iatom nlorb, lorb
>>   42 1 2                          iatom nlorb, lorb
>>   43 1 2                          iatom nlorb, lorb
>>   44 1 2                          iatom nlorb, lorb
>>   45 1 2                          iatom nlorb, lorb
>>   46 1 2                          iatom nlorb, lorb
>>   47 1 2                          iatom nlorb, lorb
>>   48 1 2                          iatom nlorb, lorb
>>   49 1 2                          iatom nlorb, lorb
>>   50 1 2                          iatom nlorb, lorb
>>   0                               nsic 0..AFM, 1..SIC, 2..HFM
>>    0.29 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
>> J=0
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>    0.29 0.00        U J
>>
>> but when i run scf cycle with LDA+U it stops and when i checked
>> case.outputorbup file it gives this error.
>>
>>  Calculation of orbital potential for spin block: up
>>  Type of potential:            LDA+U
>>  Vorb applied to atom  31 orbit. numbers   2
>>  Vorb applied to atom  32 orbit. numbers   2
>>  Vorb applied to atom  33 orbit. numbers   2
>>  Vorb applied to atom  34 orbit. numbers   2
>>  Vorb applied to atom  35 orbit. numbers   2
>>  Vorb applied to atom  36 orbit. numbers   2
>>  Vorb applied to atom  37 orbit. numbers   2
>>  Vorb applied to atom  38 orbit. numbers   2
>>  Vorb applied to atom  39 orbit. numbers   2
>>  Vorb applied to atom  40 orbit. numbers   2
>>  Vorb applied to atom  41 orbit. numbers   2
>>  Vorb applied to atom  42 orbit. numbers   2
>>  Vorb applied to atom  43 orbit. numbers   2
>>  Vorb applied to atom  44 orbit. numbers   2
>>  Vorb applied to atom  45 orbit. numbers   2
>>  Vorb applied to atom  46 orbit. numbers   2
>>  Vorb applied to atom  47 orbit. numbers   2
>>  Vorb applied to atom  48 orbit. numbers   2
>>  Vorb applied to atom  49 orbit. numbers   2
>>  Vorb applied to atom  50 orbit. numbers   2
>>   Around the mean field method
>>         Atom 31 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 32 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 33 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 34 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 35 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 36 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 37 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 38 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 39 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 40 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 41 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 42 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 43 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 44 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 45 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 46 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 47 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 48 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 49 L=  2 U=  0.290 J=  0.000 Ry
>>         Atom 50 L=  2 U=  0.290 J=  0.000 Ry
>>   end of OP input
>>  STRUCT file read
>>   VSP read
>>   Conflict in atom indexes: iatom          31 ne jatom           1
>>
>>
>>  i don't know how to solve this,  please guide me about this. i am really
>> unable to solve this.
>>
>> i will be very grateful to you.
>>
>> Best Regards
>>
>> Arqum Hashmi
>>
>>
>>
>>
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
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>>
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
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>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi


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