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

[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 -1.46  and 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.    9.85327   in Band of energy    2.46520   ATOM=    2
L=  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#  16  E=  2.46520  WEIGHT= 0.0000000

  L= 0    0.00000       0.000     0.000     0.000     0.000     0.000

  L= 1   16.90733       7.054     9.853     0.000     0.000     0.000

  L= 2    8.52655       8.332     0.195     0.000     0.000     0.000

---

So as an experiment, I tried to change energy parameter Atom2's L=1 as
below.

---

  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 0   -1.46      0.002 CONT 1

 0    1.30      0.000 CONT 1

 1    0.30      0.000 CONT 1

 1    1.30      0.000 CONT 1   <---- I add this line

---

But almost same error in Band of energy   2.48532  ATOM=    2  L=  1.

I checked help032 file and found bellow and knew 58% of Atom2's p-like
charge .

---

  BAND#  17  E=  2.48532  WEIGHT= 0.0000000

  L= 0    0.00000       0.000     0.000     0.000     0.000     0.000

  L= 1   23.86075     171.823    19.742   320.380  -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 energy   2.48530  ATOM=    2  L=  1 and
found below message in help032 file.

---

  BAND#  17  E=  2.48530  WEIGHT= 0.0000000

  L= 0    0.00000       0.000     0.000     0.000     0.000     0.000

  L= 1   23.86355     108.096    14.141   231.278  -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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