<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear Sir </span><font face="Arial" size="2">Laurence Marks,</font></div><div><br></div><div><font face="Arial" size="2">thanks a lot for your time.</font></div><div><br></div><div><font face="Arial" size="2">sir i send </font><font face="Arial" size="2">attached struct file</font><font face="Arial" size="2"> 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.</font></div><div><br></div><div><font face="Arial" size="2">i am very thankful to you.</font></div><div><br></div><div><font face="Arial" size="2">Best Regards</font></div><font face="Arial" size="2">Arqum Hashmi</font><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> Wednesday, March 28, 2012 5:02 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] plz help required<br> </font> </div> <br>
Most surfaces (particularly oxides) have relatively high symmetry.<br>And, just because you used software to create the surface does not<br>make it right.<br><br>Attach the structure file (please attach rather than include it); 99%<br>it has physical errors.<br><br>2012/3/28 arqum hashmi <<a ymailto="mailto:arqumhashmi@yahoo.com" href="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>>:<br>> Dear Laurence Marks,<br>><br>> one thing is this that it is the surface thin film calculation not the bulk.<br>> that's why it is not physically incorrect. i told you in last mail i used<br>> one software for creating this structure and also untill scf cycle is<br>> converged. but when i take into account LDA+U then it gives that problem.<br>><br>> Best Regards<br>><br>> ________________________________<br>> From: Laurence Marks <<a ymailto="mailto:L-marks@northwestern.edu"
href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><br>> To: A Mailing list for WIEN2k users <<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>> Sent: Tuesday, March 27, 2012 9:36 PM<br>> Subject: Re: [Wien] plz help required<br>><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<br>>> 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>><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>
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