[Wien] LAPW2: semicore band-ranges too large
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Feb 16 10:01:15 CET 2015
But that's not the way to do it !
RMT(O) should be significantly smaller than Ru, otherwise the Ru-atom is
not converged (and O is "overconverged").
The problem was the Ba ! and that should be reduced.
On 02/16/2015 07:13 AM, delamora wrote:
> 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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--
P.Blaha
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