[Wien] LAPW2: semicore band-ranges too large

[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

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