<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear wien2k users</span></div><div><span>please help me to solve out lda+u problem. i attached my struct file and send this mail to wien list but it i</span>s being held due to moderator and now i am waiting for approval.</div><div><br></div><div>because i am really in problem and not able to solve it. i will be very grateful to you.<br></div><div><br></div><div>Thanks and Regards</div><div>Arqum Hashmi<br></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> Wednesday, March 28, 2012 5:16 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] plz help required<br> </font> </div> <br>
Send to the Wien list<br><br>2012/3/28 arqum hashmi <<a ymailto="mailto:arqumhashmi@yahoo.com" href="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>>:<br>> Dear Sir Laurence Marks,<br>><br>> thanks a lot for your time.<br>><br>> sir i send attached struct file to wien mailing address or to your email<br>> address. sir i am confused because if structure file has some problem then<br>> how scf cycle complete firstly without any error but it gives error when i<br>> take into account LDA+U.<br>><br>> i am very thankful to you.<br>><br>> Best Regards<br>> Arqum Hashmi<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: Wednesday, March 28, 2012 5:02 AM<br>><br>> Subject: Re: [Wien] plz help required<br>><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<br>>> 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>><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>