<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear </span><font face="Arial" size="2">Laurence Marks,<br><br>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.<br><br>Best Regards<br></font></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Laurence Marks <L-marks@northwestern.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, March 27, 2012 9:36 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] plz help required<br> </font> </div> <br>
I doubt that a structure with 50 unique atoms is physically correct,<br>and by reducing the symmetry you are making your problem much, much<br>harder than it should be. Fe2O3 is a high-symmetry structure, and if<br>you have correctly used full precision when creating the structure<br>(i.e. 0.33333333 not 0.33330000 for fractional positions) WIen2k will<br>recognize this and simplify if you do the recommended initialization.<br>This will be faster, more accurate and simpler.<br><br>Have you used a viewer (e.g. Xcrygen, Atoms, or "x struct2cif" then a<br>cif viewer) to look at it?<br><br>2012/3/28 arqum hashmi <<a ymailto="mailto:arqumhashmi@yahoo.com" href="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>>:<br>> Dear wien2k users,<br>> I am trying to do a LDA+U calculation on a Fe2O3 with 50 atoms per unit<br>> cell. My struct file shows that all 50 atoms are non-equivalent.I had run<br>> SCF cycles separately with only spin
polarized option and then take into<br>> account LDA+U only for Fe atoms which are 20 atoms (index in struct file<br>> 31 -50).<br>><br>> i prepared my case.inorb and case.indmc like this<br>> case.indmc<br>> -9. Emin cutoff energy<br>> 20 number of atoms for which density matrix is<br>> calculated<br>> 31 1 2 index of 1st atom, number of L's, L1<br>> 32 1 2 dtto for 2nd atom, repeat NATOM times<br>> 33 1 2<br>> 34 1 2<br>> 35 1 2<br>> 36 1 2<br>> 37 1 2<br>> 38
1 2<br>> 39 1 2<br>> 40 1 2<br>> 41 1 2<br>> 42 1 2<br>> 43 1 2<br>> 44 1 2<br>> 45 1 2<br>> 46 1 2<br>> 47 1 2<br>> 48 1 2<br>> 49 1 2<br>> 50 1 2<br>> 0 0 r-index, (l,s)index<br>><br>> case .inorb<br>><br>> 1 20 0 nmod, natorb, ipr<br>> PRATT 1.0 BROYD/PRATT, mixing<br>> 31 1
2 iatom nlorb, lorb<br>> 32 1 2 iatom nlorb, lorb<br>> 33 1 2 iatom nlorb, lorb<br>> 34 1 2 iatom nlorb, lorb<br>> 35 1 2 iatom nlorb, lorb<br>> 36 1
2 iatom nlorb, lorb<br>> 37 1 2 iatom nlorb, lorb<br>> 38 1 2 iatom nlorb, lorb<br>> 39 1 2 iatom nlorb, lorb<br>> 40 1 2 iatom nlorb, lorb<br>> 41 1
2 iatom nlorb, lorb<br>> 42 1 2 iatom nlorb, lorb<br>> 43 1 2 iatom nlorb, lorb<br>> 44 1 2 iatom nlorb, lorb<br>> 45 1 2 iatom nlorb, lorb<br>> 46 1
2 iatom nlorb, lorb<br>> 47 1 2 iatom nlorb, lorb<br>> 48 1 2 iatom nlorb, lorb<br>> 49 1 2 iatom nlorb, lorb<br>> 50 1 2 iatom nlorb, lorb<br>>
0 nsic 0..AFM, 1..SIC, 2..HFM<br>> 0.29 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U
J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>> 0.29 0.00 U J<br>><br>> but when i run scf cycle with LDA+U it stops and when i checked<br>> case.outputorbup file it gives
this error.<br>><br>> Calculation of orbital potential for spin block: up<br>> Type of potential: LDA+U<br>> Vorb applied to atom 31 orbit. numbers 2<br>> Vorb applied to atom 32 orbit. numbers 2<br>> Vorb applied to atom 33 orbit. numbers 2<br>> Vorb applied to atom 34 orbit. numbers 2<br>> Vorb applied to atom 35 orbit. numbers 2<br>> Vorb applied to atom 36 orbit. numbers 2<br>> Vorb applied to atom 37 orbit. numbers 2<br>> Vorb applied to atom 38 orbit. numbers 2<br>> Vorb applied to atom 39 orbit. numbers 2<br>> Vorb applied to atom 40 orbit. numbers 2<br>> Vorb applied to atom 41
orbit. numbers 2<br>> Vorb applied to atom 42 orbit. numbers 2<br>> Vorb applied to atom 43 orbit. numbers 2<br>> Vorb applied to atom 44 orbit. numbers 2<br>> Vorb applied to atom 45 orbit. numbers 2<br>> Vorb applied to atom 46 orbit. numbers 2<br>> Vorb applied to atom 47 orbit. numbers 2<br>> Vorb applied to atom 48 orbit. numbers 2<br>> Vorb applied to atom 49 orbit. numbers 2<br>> Vorb applied to atom 50 orbit. numbers 2<br>> Around the mean field method<br>> Atom 31 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 32 L= 2 U= 0.290 J= 0.000 Ry<br>>
Atom 33 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 34 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 35 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 36 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 37 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 38 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 39 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 40 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 41 L= 2 U= 0.290 J= 0.000 Ry<br>>
Atom 42 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 43 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 44 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 45 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 46 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 47 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 48 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 49 L= 2 U= 0.290 J= 0.000 Ry<br>> Atom 50 L= 2 U= 0.290 J= 0.000 Ry<br>> end of OP input<br>>
STRUCT file read<br>> VSP read<br>> Conflict in atom indexes: iatom 31 ne jatom 1<br>><br>><br>> i don't know how to solve this, please guide me about this. i am really<br>> unable to solve this.<br>><br>> i will be very grateful to you.<br>><br>> Best Regards<br>><br>> Arqum Hashmi<br>><br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br><br><br><br>-- <br>Professor Laurence Marks<br>Department of Materials Science and
Engineering<br>Northwestern University<br>www.numis.northwestern.edu 1-847-491-3996<br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought"<br>Albert Szent-Gyorgi<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>