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
--------------------------------------------------------
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: [email protected]
-----------------------------------------
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