[Wien] plz help required

Laurence Marks L-marks at northwestern.edu
Thu Mar 29 03:16:34 CEST 2012


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2012/3/28 arqum hashmi <arqumhashmi at yahoo.com>:
> Dear Sir Laurence Marks,
>
> thanks a lot for your time.
>
> sir i send attached struct file to wien mailing address or to your email
> address.  sir i am confused because if structure file has some problem then
> how scf cycle complete firstly without any error but it gives error when i
> take into account LDA+U.
>
> i am very thankful to you.
>
> Best Regards
> Arqum Hashmi
>
> ________________________________
> From: Laurence Marks <L-marks at northwestern.edu>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Sent: Wednesday, March 28, 2012 5:02 AM
>
> Subject: Re: [Wien] plz help required
>
> 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
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>>
>> --
>> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>
> --
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
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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