[Wien] L2main - QTL-B Error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Aug 5 16:30:21 CEST 2009
Your spheres are so small, that a P-s LO is not necessary and causes the
problems.
for the P atom change case.in1:
>> 0.30 4 0 <--------- change 4 to 3
>> 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 <------- remove this line
PS: I've never done a PO4 unit, which cause these extremely small spheres.
Tests would be necessary which RMTs are "good". ( bigger P ??)
Shahid rasul schrieb:
> Dear Prof Blaha
>
> I am very much thankful to you for your patience and help.
>
> I changed the values in case.in1 but shows the same error. I also
> tried to change the bigger energy values of LO but in vain.I also
> tried to change the RMTS from 0 to 3% but unfortunately could not
> correct it. Please have a look at new case.in1, case.scf1and case.scf2
> files and suggest accordingly.
>
> Thanks a lot
>
> regards,
> SHAHID RASUL
> Doctoral Student
> Department of Materials Engineering
> Mob:+81-80-3435-1632
> Stephen Leacock - "I detest life-insurance agents: they always argue
> that I shall some day die, which is not so." -
> http://www.brainyquote.com/quotes/authors/s/stephen_leacock.html
>
>
> On Tue, Aug 4, 2009 at 9:00 PM, Peter Blaha<pblaha at theochem.tuwien.ac.at> wrote:
>> 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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--
P.Blaha
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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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