Thank you, after I sent the message I tried > Ru NPT= 781 R0=0.00001 RMT= 1.92 Z: 44.0 > O NPT= 781 R0=0.00010 RMT= 1.84 > ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000 > -3: X=0.00000000 Y=0.50000000 Z=0.00000000 Z: 8.0 And things went much better ________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pbl...@theochem.tuwien.ac.at> Enviado: lunes, 16 de febrero de 2015 12:07 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] LAPW2: semicore band-ranges too large
You have very different sphere radii. In particular, the Sr sphere is too big when you want to use a big RKmax. When you reduce this sphere to eg. 2.2, you can also run RKmax=9. PS: RMTs and RKmax are not "arbitrary parameters" and cannot be set to any value you like. Too large "effective" RKmax (in your case for Sr: 9 * 2.5/1.74) lead to linear dependencies and ghost bands. PPS: With Oxygen as smallest atom, RKmax=8 should be more than enough. Am 16.02.2015 um 06:55 schrieb delamora: > Dear WIEN2k colleagues, > > The ghost bands are a problem, but I have not found how to get rid > of them. > > ++++++++++++++++++++++++ > > One simple example, cubic BaRuO3 > > Running with > > runsp -so -orb > > When r*k=7 or 8 (k-points=100) it finishes without problem > > but when it is increased to r*k=9 > > it stops in the first or second cycle at lapw2 with; > > ************************* > > LAPW2: semicore band-ranges too large > (standard_in) 1: syntax error > > ------------------------------------- > > I searched in the usersguide for ghost bands and found no answer for this > problem. > > I would suppose that the ghost bands would not depend on the quality of the > calculation, that is, with r*k=6 or 10 or with k-points=100 or 1000. > > > Pablo de la Mora > > > Below I put the struct, inso, inorb and indm files > > --------------------------------------------------- > > BaRuO3.struct (without some lines) > P LATTICE,NONEQUIV.ATOMS: 4 > MODE OF CALC=RELA unit=ang > 7.570057 7.570057 7.570057 90.00 90.00 90.00 > ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 > Ba NPT= 781 R0=0.00001 RMT= 2.50 Z: 56.0 > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 > Ru NPT= 781 R0=0.00001 RMT= 2.02 Z: 44.0 > ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000 > -3: X=0.00000000 Y=0.50000000 Z=0.00000000 > O NPT= 781 R0=0.00010 RMT= 1.74 Z: 8.0 > > ATOM -4: X=0.00000000 Y=0.00000000 Z=0.50000000 > MULT= 1 ISPLIT=-2 > O NPT= 781 R0=0.00010 RMT= 1.74 Z: 8.0 > > 16 NUMBER OF SYMMETRY OPERATIONS > > ----------------------------------------------------- > > BaRuO3.inso (magnetic moment is at 001) > > WFFIL > 4 0 0 llmax,ipr,kpot > -10 1.5 Emin, Emax > 0 0 1 h,k,l (direction of magnetization) > 0 number of atoms with RLO > 0 0 number of atoms without SO, atomnumbers > > ------------------------------------------------------ > > BaRuO3.inorb > 1 1 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 2 1 2 iatom nlorb, lorb > 1 nsic 0..AMF, 1..SIC, 2..HFM > 0.0735 0.00 U=1 J (Ry) > > ------------------------------------------------------- > > BaRuO3.indm (.indmc) > -12. Emin cutoff energy > 1 number of atoms for which density matrix is > calculated > 2 1 2 dtto for 2nd atom, repeat NATOM times > 0 0 r-index, (l,s)index > > -------------------------------------------------------- > > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html