[Wien] LAPW2: semicore band-ranges too large

[delamora]

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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at 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
>
> --------------------------------------------------------
>
>
>
>
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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: pblaha at theochem.tuwien.ac.at
-----------------------------------------
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