[Wien] L2main - QTL-B Error

[Peter Blaha]

Your case.scf2 shows:
    QTL-B VALUE .EQ. **********   in Band of energy   -0.05857   ATOM=    3   L=  0

You may have noticed that the energy (-0.05857) is very different from your first
error message ( -6.11181).

The original case.in1 file for the 3rd atom lists:

   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
  1    0.30      0.000 CONT 1
  1   -8.80      0.005 STOP 1
  0   -0.79      0.010 CONT 1
  0    0.30      0.000 CONT 1                  <------- change to 1.0

You can see that we have two lines for L=0, i.e.  a normal APW (searched from -0.79 on) and
a LO (expanded at 0.3).
Now have a look at your scf1 file (you did not send it) and check for the
actual energy parameter for the APW (this is not necessary at -0.79). I'm sure the
reason for your problem is that the two energies (for APW and for LO) are too close together.
Modify the LO energy and set it eg. to 1.0.

Shahid rasul schrieb:
> Dear Dr Blaha and users
> 
> I have the same problem again and again. I have tried once more with 
> creating new session and structure files. Please have a look at case.in1 
> and case.scf2 files and suggest accordingly. Thanks a lot.
> P.S: s and p states have different energies this time.
> regards,
> SHAHID RASUL
> Doctoral Student
> Department of Materials Engineering
> Mob:+81-80-3435-1632
> Ogden Nash <http://www.brainyquote.com/quotes/authors/o/ogden_nash.html> 
>  - "The trouble with a kitten is that when it grows up, it's always a cat."
> 
> On Tue, Jul 28, 2009 at 7:07 PM, Shahid rasul <srjurir at gmail.com 
> <mailto:srjurir at gmail.com>> wrote:
> 
>     Dear Dr. Blah
>     Thanks for your reply. I changed it myself with out any clue.
>     However, even it was not changed the generated error was the same.
> 
>     SHAHID RASUL
> 
> 
>     On Tue, Jul 28, 2009 at 5:42 PM, Peter Blaha
>     <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
>     wrote:
> 
>         How was the case.in1 file produced ? Did you change anything
>         yourself ??
> 
>          0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
>         global APW/LAPW)
>          1    0.30      0.000 CONT 1
>          1   -6.11      0.005 STOP 1
>          0   -6.11      0.010 CONT 1
>          0    0.30      0.000 CONT 1
> 
>         It is very unusual that s and p states have the same
>         energy-parameter (-6.11) ???
> 
>         Shahid rasul schrieb:
> 
>             Dear Users
> 
>             I am using Wien2k for calculation of electronic structure of
>             LiFePO4. When i start the cycle it stops and gives the
>             following error.
> 
>             *L2main - QTL-B Error
> 
> 
>             129.024u 3.886s 0:17.86 744.1%  0+0k 0+6872io 0pf+0w*
> 
>             I have checked the Scf file and it shows the following error:
> 
>             QTL-B VALUE .EQ. 8390.54042   in Band of energy   -6.11181  
>             ATOM=    3   L=  0
>                Check for ghostbands or EIGENVALUES BELOW XX messages
>                Adjust your Energy-parameters or use -in1new switch,
>             check RMTs  !!!
> 
> 
>             :WARN : QTL-B value eq.8390.54  in Band of energy  -6.11181
>               ATOM=    3   L=  0
>             :WARN : You should change the E-parameter in case.in1 or use
>             -in1new switch
> 
>             I have tried the FAQS and the manual to get rid of the error
>             but could not. Could you please help me out there. Please
>             also find the structure.in1 file as well. Thanks a lot.
> 
>             SHAHID RASUL
> 
> 
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> 
>         -- 
> 
>                                              P.Blaha
>         --------------------------------------------------------------------------
>         Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>         Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>         Email: blaha at theochem.tuwien.ac.at
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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