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 --------------------------------------------------------
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