[Wien] help required
Respected Wien2k users I am Working on a Binary compound . when I check its Band Gap value from Analysis 0.526 eV but when I closely monitor the Plot Of Band Gap visually there is no Gap between conduction and valence band i,e: it is showing zero Band Gap Value. What the reason behind this difference ? I will be very thankful to you -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/1ac238b1/attachment.htm
[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. not 0. 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
[Wien] help required
Assuming that from Analysis you mean experrimental data, and Plot of Band Gap you mean what Wien2k is giving, the explanation is that many DFT functionals underestimate experimental band gaps. If this is not what you mean please explain in more detail and perhaps someone can help. 2012/3/28 MOWAFAQ MOHAMMAD KETHYAN AL-SARDIA mkamowafaq2 at live.utm.my: Respected Wien2k users I am Working on a Binary compound . when I check its Band Gap value from Analysis 0.526 eV but when I closely monitor the Plot Of Band Gap visually there is no Gap between conduction and valence band i,e: it is showing zero Band Gap Value. What the reason behind this difference? ? ?I will be very thankful to you ___ 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] plz help required
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. not 0. 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
[Wien] plz help required
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. not 0. 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
[Wien] help required
I am Working on a Binary compound . when I check its Band Gap value from Analysis 0.526 eV but when I closely monitor the Plot Of Band Gap visually there is no Gap between conduction and valence band i,e: it is showing zero Band Gap Value. What the reason behind this difference ? Assuming that from Analysis refers to the Analysis tool in w2web: it greps for the last few occurrences of a given string (e.g. :GAP) in case.scf. For some properties, the last occurrences is not necessarily in the last iteration. The :GAP keyword is printed only if the gap is non-zero. It may happen that in the first few iterations there are non-zero gap values (which are meaningless, being not converged), while the gap disappears at convergence. In such a situation, Analysis in w2web (or grepline) will show you still the last non-zero :GAP value. _Suggestion to the developpers_: wouldn't it be safer to print the :GAP keyword anyway in every iteration, even if it is zero? I understand there are arguments why printing :GAP=0.000 is not optimal, as this could suggest a case to be metal even when this is not true. But maybe a text message instead of a numerical zero value? Stefaan
[Wien] SCF run problem
-ffree-form -O2 -c ylm.f gfortran -ffree-form -O2 -c zfft3d.F gcc -c W2kutils.c gfortran -ffree-form -O2 -c W2kinit.F gfortran -ffree-form -O2 -c fftw_seq.F gfortran -o lapw0 cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o W2kutils.o W2kinit.o fftw_seq.o -ffree-form -O2 -L../SRC_lib -lpthread -static -llapack_lapw -lgoto -llapack_lapw /usr/bin/ld: cannot find -lgoto collect2: ld returned 1 exit status make[1]: *** [lapw0] Error 1 make[1]: Leaving directory `/home/nehra/WIEN2k/SRC_lapw0' make: *** [seq] Error 2 make: *** No rule to make target `complex'. Stop. So please help me Sir, I am new in computational physics so please explain me as possible as in details (with command) -- Jagdish Nehra Research Scholar Department of Physics Mohan Lal Sukhadia University Udaipur 313001 (Raj.) Mob. 09799142333 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/08a27b5f/attachment.htm
[Wien] Vec2old_LAPW
*Dear Professor Laurence Marks,* *Thank you so much for reply.* *I rechecked the file, it is lower case (vec2old_lapw).* *Also, I checked dayfile, I see the following message in front of clmcopy: * *clmcopy case.dmatup not present* *Best Regards,* *Ahmad* * * * * On Tue, Mar 27, 2012 at 10:35 PM, Laurence Marks L-marks at northwestern.eduwrote: The normal file name is vec2old_lapw -- please note the lower case. Did your emailer convert to upper case? Do you have an upper-case Vec2old_LAPW or a lower case vec2old_lapw? (Unix is case sensitive.) 2012/3/27 ahmad gharleghi ah.gharleghi at gmail.com: Dear Wien2k Developer and users, I am using Wien2k 11., on Ubuntu 10.04 linux. I am trying to draw Band Structure and DOS for CaMnO3 (G-type AFM); I chose spinpolarized calculation, and then defined the direction of spin dn for Mn that I have decided spin up before, to have AFM system. Moreover, I selected GGA, and also copied the continent of case.struct to case.struct_supergroup. First, please make me sure about accuracy of my steps, and I will be so thankful if there be any detailed step by step explanation suitable for this purpose. Second, at this time, I just tried to go through the calculation, as I mentioned above, the iterations were repeated as following: hup command not found LAPW0 END LAPW1 END Vec2old_LAPW command not found LAPW2 END Clmcopy END CoreEND CoreEND Mixer END I do not know what the command Vec2old_LAPW command notnfound means here, or what is the problem and its solution? Meanwhile, I checked the $WIENROOT diractory, and I saw the file Vec2old_LAPW exist over there!! Thank you so much in advance. Ahmad Gharleghi ___ 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... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/02942b7a/attachment.htm
[Wien] plz help required
Dear wien2k users: after i run SCF cycles ,i run band structure, and i got the graph for band gap , and there is no gap in the graph , but if me analysis this( from wien2k options ) graph i got different value . I will be very grateful to you. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/fc6aa408/attachment.htm
[Wien] SCF run problem
The information is in what you sent, the line /usr/bin/ld: cannot find -lgoto. Your compilation options include the goto library for blas commands, but either you do not have this installed or you did not include information on where it is. For instance, if the file was in a directory /MyComp/MyDir then you would need to have the option -L/MyComp/MyDir before the -lgoto (similar to the -L../SRC_lib. The goto library is something which you can download -- see http://www.cs.utexas.edu/~flame/goto/signup_first.html 2012/3/28 Jagdish Nehra jpnehra at gmail.com: Thank you for suggestion sir As per your suggestion i tried to compile the lapw0 file, but that is showing some another problem in complie. I use the command cd /WIEN2K/SRC_lapw0 cat compile.msg then that is showing a message like as nehra at nehra-desktop:~/WIEN2k/SRC_lapw0$ cat compile.msg rm -f *.o *_tmp_.* *.P .sequential .parallel *.mod if [ -f .parallel ]; then \ ?? rm -f .parallel modules.o reallocate.o energy.o fftw_para.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o zfft3d.o W2kinit.o *.mod; \ fi touch .sequential make lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2' make[1]: Entering directory `/home/nehra/WIEN2k/SRC_lapw0' gcc -c cputim.c gfortran -ffree-form -O2 -c modules.F gfortran -ffree-form -O2 -c reallocate.f gfortran -ffree-form -O2 -c ainv.f gfortran -ffree-form -O2 -c am05_xscss.f gfortran -ffree-form -O2 -c b88.f gfortran -ffree-form -O2 -c blyp.f gfortran -ffree-form -O2 -c brj.f gfortran -ffree-form -O2 -c charg2.f gfortran -ffree-form -O2 -c charg3.f gfortran -ffree-form -O2 -c charge.f gfortran -ffree-form -O2 -c chfac.f gfortran -ffree-form -O2 -c chslv.f gfortran -ffree-form -O2 -c corgga.f gfortran -ffree-form -O2 -c corpbe_revtpss.f gfortran -ffree-form -O2 -c corpbe_tpss.f gfortran -ffree-form -O2 -c cub_xc_back.f gfortran -ffree-form -O2 -c corlsd.f gfortran -ffree-form -O2 -c dfxhpbe.f gfortran -ffree-form -O2 -c dfxrevtpss.f gfortran -ffree-form -O2 -c dfxtpss.f gfortran -ffree-form -O2 -c drho.f gfortran -ffree-form -O2 -c dylm.f gfortran -ffree-form -O2 -c efg.f gfortran -ffree-form -O2 -c energy.F gfortran -ffree-form -O2 -c epot1.f gfortran -ffree-form -O2 -c eramps.f gfortran -ffree-form -O2 -c errclr.f gfortran -ffree-form -O2 -c errflg.f gfortran -ffree-form -O2 -c ev92.f gfortran -ffree-form -O2 -c ev92ex.f gfortran -ffree-form -O2 -c exch.f gfortran -ffree-form -O2 -c exch17.f gfortran -ffree-form -O2 -c fftw_para.F gfortran -ffree-form -O2 -c fithi.f gfortran -ffree-form -O2 -c fxhpbe.f gfortran -ffree-form -O2 -c fx_revtpss.f gfortran -ffree-form -O2 -c fx_tpss.f gfortran -ffree-form -O2 -c gbass.f gfortran -ffree-form -O2 -c gcor.f gfortran -ffree-form -O2 -c gea.f gfortran -ffree-form -O2 -c geaex.f gfortran -ffree-form -O2 -c getff1.F gfortran -ffree-form -O2 -c getfft.F gfortran -ffree-form -O2 -c gpoint.f gfortran -ffree-form -O2 -c gpointm.f gfortran -ffree-form -O2 -c grans.f gfortran -ffree-form -O2 -c gtfnam.F gfortran -ffree-form -O2 -c hcth.f gfortran -ffree-form -O2 -c htbs.f gfortran -ffree-form -O2 -c ifflim.f gfortran -ffree-form -O2 -c kcis.f gfortran -ffree-form -O2 -c lapw0.F gfortran -ffree-form -O2 -c latgen.f gfortran -ffree-form -O2 -c multfc.f gfortran -ffree-form -O2 -c multsu.f gfortran -ffree-form -O2 -c outerr.f gfortran -ffree-form -O2 -c pbea.f gfortran -ffree-form -O2 -c pbem.f gfortran -ffree-form -O2 -c pbe1.f gfortran -ffree-form -O2 -c pbe2.f gfortran -ffree-form -O2 -c pbesol.f gfortran -ffree-form -O2 -c poissn.f gfortran -ffree-form -O2 -c potfac.f gfortran -ffree-form -O2 -c pwxad4.f gfortran -ffree-form -O2 -c pwxad5.f gfortran -ffree-form -O2 -c qranf.f gfortran -ffree-form -O2 -c readstruct.f gfortran -ffree-form -O2 -c rean0.F gfortran -ffree-form -O2 -c rean1.f gfortran -ffree-form -O2 -c rean3.F gfortran -ffree-form -O2 -c rean4.F gfortran -ffree-form -O2 -c rhopw.f gfortran -ffree-form -O2 -c rotate.f gfortran -ffree-form -O2 -c rotdef.f gfortran -ffree-form -O2 -c rpbe.f gfortran -ffree-form -O2 -c setff0.f gfortran -ffree-form -O2 -c setff1.f gfortran -ffree-form -O2 -c setfft.f gfortran -ffree-form -O2 -c setff2.f gfortran -ffree-form -O2 -c seval.f gfortran -ffree-form -O2 -c sevald.f gfortran -ffree-form -O2 -c sevaldd.f gfortran -ffree-form -O2 -c sevali.f gfortran -ffree-form -O2 -c sevalin.f gfortran -ffree-form -O2 -c sicpbe.f gfortran -ffree-form -O2 -c sicpbe_revtpss.f gfortran -ffree-form -O2 -c sicpbe_tpss.f gfortran -ffree-form -O2 -c sogga.f gfortran -ffree-form -O2 -c sphbes.f gfortran -ffree-form -O2 -c spline.f gfortran -ffree-form -O2 -c srolyl.f gfortran -ffree-form -O2 -c stern.f gfortran -ffree-form -O2 -c sumfac.f gfortran -ffree-form -O2 -c suml.f gfortran -ffree-form -O2 -c SymmRot.f gfortran -ffree-form -O2 -c th1.f gfortran -ffree-form -O2 -c th2.f gfortran -ffree-form
[Wien] SCF run problem
I sent an email about a broken link on the Goto page, and received the following back. Maybe someone should store copies of the libraries and/or try the alternatives. (It looks like what remains of Goto is only for older computers.) From: Robert van de Geijn r...@cs.utexas.edu Thank you. Goto BLAS are no longer maintained. It moved to the Texas Advanced Computing Center many years ago. But Goto has since left TACC and is now with Microsoft. May I suggest you look into OpenBLAS or SurvivingGotoBLAS2 instead! (Don't take this as an endorsement of either.) On Wed, Mar 28, 2012 at 7:05 AM, Laurence Marks L-marks at northwestern.edu wrote: The information is in what you sent, the line /usr/bin/ld: cannot find -lgoto. Your compilation options include the goto library for blas commands, but either you do not have this installed or you did not include information on where it is. For instance, if the file was in a directory /MyComp/MyDir then you would need to have the option -L/MyComp/MyDir before the -lgoto (similar to the -L../SRC_lib. The goto library is something which you can download -- see http://www.cs.utexas.edu/~flame/goto/signup_first.html 2012/3/28 Jagdish Nehra jpnehra at gmail.com: Thank you for suggestion sir As per your suggestion i tried to compile the lapw0 file, but that is showing some another problem in complie. I use the command cd /WIEN2K/SRC_lapw0 cat compile.msg then that is showing a message like as nehra at nehra-desktop:~/WIEN2k/SRC_lapw0$ cat compile.msg rm -f *.o *_tmp_.* *.P .sequential .parallel *.mod if [ -f .parallel ]; then \ ?? rm -f .parallel modules.o reallocate.o energy.o fftw_para.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o zfft3d.o W2kinit.o *.mod; \ fi touch .sequential make lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2' make[1]: Entering directory `/home/nehra/WIEN2k/SRC_lapw0' gcc -c cputim.c gfortran -ffree-form -O2 -c modules.F gfortran -ffree-form -O2 -c reallocate.f gfortran -ffree-form -O2 -c ainv.f gfortran -ffree-form -O2 -c am05_xscss.f gfortran -ffree-form -O2 -c b88.f gfortran -ffree-form -O2 -c blyp.f gfortran -ffree-form -O2 -c brj.f gfortran -ffree-form -O2 -c charg2.f gfortran -ffree-form -O2 -c charg3.f gfortran -ffree-form -O2 -c charge.f gfortran -ffree-form -O2 -c chfac.f gfortran -ffree-form -O2 -c chslv.f gfortran -ffree-form -O2 -c corgga.f gfortran -ffree-form -O2 -c corpbe_revtpss.f gfortran -ffree-form -O2 -c corpbe_tpss.f gfortran -ffree-form -O2 -c cub_xc_back.f gfortran -ffree-form -O2 -c corlsd.f gfortran -ffree-form -O2 -c dfxhpbe.f gfortran -ffree-form -O2 -c dfxrevtpss.f gfortran -ffree-form -O2 -c dfxtpss.f gfortran -ffree-form -O2 -c drho.f gfortran -ffree-form -O2 -c dylm.f gfortran -ffree-form -O2 -c efg.f gfortran -ffree-form -O2 -c energy.F gfortran -ffree-form -O2 -c epot1.f gfortran -ffree-form -O2 -c eramps.f gfortran -ffree-form -O2 -c errclr.f gfortran -ffree-form -O2 -c errflg.f gfortran -ffree-form -O2 -c ev92.f gfortran -ffree-form -O2 -c ev92ex.f gfortran -ffree-form -O2 -c exch.f gfortran -ffree-form -O2 -c exch17.f gfortran -ffree-form -O2 -c fftw_para.F gfortran -ffree-form -O2 -c fithi.f gfortran -ffree-form -O2 -c fxhpbe.f gfortran -ffree-form -O2 -c fx_revtpss.f gfortran -ffree-form -O2 -c fx_tpss.f gfortran -ffree-form -O2 -c gbass.f gfortran -ffree-form -O2 -c gcor.f gfortran -ffree-form -O2 -c gea.f gfortran -ffree-form -O2 -c geaex.f gfortran -ffree-form -O2 -c getff1.F gfortran -ffree-form -O2 -c getfft.F gfortran -ffree-form -O2 -c gpoint.f gfortran -ffree-form -O2 -c gpointm.f gfortran -ffree-form -O2 -c grans.f gfortran -ffree-form -O2 -c gtfnam.F gfortran -ffree-form -O2 -c hcth.f gfortran -ffree-form -O2 -c htbs.f gfortran -ffree-form -O2 -c ifflim.f gfortran -ffree-form -O2 -c kcis.f gfortran -ffree-form -O2 -c lapw0.F gfortran -ffree-form -O2 -c latgen.f gfortran -ffree-form -O2 -c multfc.f gfortran -ffree-form -O2 -c multsu.f gfortran -ffree-form -O2 -c outerr.f gfortran -ffree-form -O2 -c pbea.f gfortran -ffree-form -O2 -c pbem.f gfortran -ffree-form -O2 -c pbe1.f gfortran -ffree-form -O2 -c pbe2.f gfortran -ffree-form -O2 -c pbesol.f gfortran -ffree-form -O2 -c poissn.f gfortran -ffree-form -O2 -c potfac.f gfortran -ffree-form -O2 -c pwxad4.f gfortran -ffree-form -O2 -c pwxad5.f gfortran -ffree-form -O2 -c qranf.f gfortran -ffree-form -O2 -c readstruct.f gfortran -ffree-form -O2 -c rean0.F gfortran -ffree-form -O2 -c rean1.f gfortran -ffree-form -O2 -c rean3.F gfortran -ffree-form -O2 -c rean4.F gfortran -ffree-form -O2 -c rhopw.f gfortran -ffree-form -O2 -c rotate.f gfortran -ffree-form -O2 -c rotdef.f gfortran -ffree-form -O2 -c rpbe.f gfortran -ffree-form -O2 -c setff0.f gfortran -ffree-form -O2 -c setff1.f gfortran -ffree-form -O2 -c setfft.f gfortran -ffree-form -O2 -c setff2.f gfortran -ffree-form -O2 -c seval.f gfortran
[Wien] Vec2old_LAPW
Since from what you say you are not doing LDA+U or a hybrid, you do not need the density matrices (dmat) so I believe this is not a problem and you can ignore it. If your message is Vec2old_LAPW command not found that is strange, was it vec2old_LAPW command not found. Try doing which vec2old_LAPW. 2012/3/28 ahmad gharleghi ah.gharleghi at gmail.com: Dear Professor Laurence Marks, Thank you so much for reply. I rechecked the file, it is lower case (vec2old_lapw). Also, I checked dayfile, I see the following message in front of clmcopy: clmcopy ? case.dmatup not present Best Regards, Ahmad On Tue, Mar 27, 2012 at 10:35 PM, Laurence Marks L-marks at northwestern.edu wrote: The normal file name is vec2old_lapw -- please note the lower case. Did your emailer convert to upper case? Do you have an upper-case Vec2old_LAPW or a lower case vec2old_lapw? (Unix is case sensitive.) 2012/3/27 ahmad gharleghi ah.gharleghi at gmail.com: Dear Wien2k Developer and users, I am using Wien2k 11., on Ubuntu 10.04 linux. I am trying to draw Band Structure and DOS for CaMnO3 (G-type AFM); I chose spinpolarized calculation, and then defined the direction of spin dn for Mn that I have decided spin up before, to have AFM system. Moreover, I??selected GGA, and also copied the continent of case.struct to case.struct_supergroup. First, please make me sure about accuracy of my steps,?and I will be so thankful if there be any detailed step by step explanation?suitable for this purpose. Second,?at this time,?I just tried to go through the calculation, as I mentioned above, the iterations were repeated as following: hup command not found LAPW0? END LAPW1? END Vec2old_LAPW? command not found LAPW2? END Clmcopy? END Core??? END Core??? END Mixer?? END I do not know what the command Vec2old_LAPW command notnfound means here, or what is the problem and its solution? Meanwhile, I checked the $WIENROOT diractory, and I saw the file Vec2old_LAPW exist over there!! Thank you so much in advance. Ahmad Gharleghi ___ 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] plz help required
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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120328/545f0f75/attachment.htm
[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. not 0. 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
