Dear wien2k users please help me to solve out lda+u problem. i attached my struct file and send this mail to wien list but it is being held due to moderator and now i am waiting for approval.
because i am really in problem and not able to solve it. i will be very grateful to you. Thanks and 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 5:16 PM Subject: Re: [Wien] plz help required Send to the Wien list 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 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... 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