[Wien] L2main - QTL-B Error

[Shahid rasul]

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>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
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
>
>                                      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/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090728/4eb64b32/attachment.htm>