[Wien] plz help required
arqum hashmi
arqumhashmi at yahoo.com
Wed Mar 28 08:42:31 CEST 2012
Dear Laurence Marks,
I am very thankful to you.
yeah definitely i already used it. actually i used Materials Studiowhich is software for simulating and modeling different stricture of
different materials. i generate my structure using material studio and
upload it on wien2k as cif file.
So it is correct.but i am worried about it why it gives this error and how i can fix it. what you say that, my case.indmc and case.inorb is correct in format????
Please guide me about this.i will be very grateful 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: 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
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