[Wien] QTL-B message in scf2 after "x lapw2 -qtl"

[Peter Blaha]

So it seems you could get rid of the ghostband of l=0 character, but a new one appeared
with l=1 character.
You correctly added a l=1 lo in case.in1, but you have to adapt its energy. A first
guess would be to increase it from 1.3 Ry   to 2.5 Ry (near the energy, where your ghostband
appears).
The energies I mention (also 1.3 for s) are only a rough estimate and depend on your material,
sphere sizes, ...   In general it is saver to put them at even "higher" energies...


Am 18.03.2013 05:18, schrieb Sanae Fujita:
> Dear Peter Blaha and Lyudmila Dobysheva:
>
> Thank you very much for your kind answers! I'm interested in XAS calculation, and want to have no ghost band in 0-3Ry(especially 0-2Ry) above Fermi energy as much as I can.
>
> So I changed energy parameters of Atom2's L=0 to -1.46and 1.3, as Prof.Blaha's advice.
> But after scf and DOS, I met almost same message as below in scf2 files.
> (However I think it became better because the energy 2.46520Ry is higher than previous one(2.15Ry)).
>
> ---
>
> QTL-B VALUE .EQ.9.85327in Band of energy2.46520ATOM=2L=1
>
> Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L
>
> ---
>
> I checked help032 file and found bellow and knew 58% of Atom2's p-like charge.
>
> ---
>
> BAND#16E=2.46520WEIGHT= 0.0000000
>
> L= 00.000000.0000.0000.0000.0000.000
>
> L= 116.907337.0549.8530.0000.0000.000
>
> L= 28.526558.3320.1950.0000.0000.000
>
> ---
>
> So as an experiment, I tried to change energy parameter Atom2's L=1 as below.
>
> ---
>
> 0.3040(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>
> 0-1.460.002 CONT 1
>
> 01.300.000 CONT 1
>
> 10.300.000 CONT 1
>
> 11.300.000 CONT 1<---- I add this line
>
> ---
>
> But almost same error in Band of energy2.48532ATOM=2L=1.
>
> I checked help032 file and found bellow and knew 58% of Atom2's p-like charge .
>
> ---
>
> BAND#17E=2.48532WEIGHT= 0.0000000
>
> L= 00.000000.0000.0000.0000.0000.000
>
> L= 123.86075171.82319.742320.380-206.122-37.920
>
> ---
>
> Next I changed energy parameter of Atom2's L=1to 0.3 and 1.4, from 0.3 and 1.3 and do scf and DOS.
>
> I met almost same error in Band of energy2.48530ATOM=2L=1 and found below message in help032 file.
>
> ---
>
> BAND#17E=2.48530WEIGHT= 0.0000000
>
> L= 00.000000.0000.0000.0000.0000.000
>
> L= 123.86355108.09614.141231.278-135.300-29.525
>
> ---
>
> I wonder whether it became better or not. Should I increase Atom2's L=1 energy parameter?
>
> If there is further strategy to get rid of QTL-B message at interested energy range, would you give me advise?
>
> Best regards,
>
> S.Fujita
>
> P.S.: let me correct some errors in my previous mail;
>
> 1st I should write 2.15..Ry instead of 2.15..eV,
>
> 2nd answer to my question(2) is NO. Because I found the example in User Guide that electron number(:NOE) matches eigenvalue number when ghostbands exist under Fermi energy.
>
> 3rd,I should shorten my previous mail because it seems to be cut and shorter than I've sent.
>
>
>
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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
-----------------------------------------