[Wien] L2main - QTL-B Error
Shahid rasul
srjurir at gmail.com
Fri Aug 28 09:37:54 CEST 2009
Dear Professor Blaha
Thank you very much for your support. I could solve the problems by
optimizing RMT's and removing the P-s LO. Thanks again
Now I want to dope LiFePO4 and for this I have constructed a super
cell 2*2*2. But then my work station becomes so slow that I could not
start the initialization. I have 48 inequilant atoms in the super
cell.
1. Is it very big super cell that my machine can not work on?
2. Is it necessary to construct a super cell to have doping effect?
2. How we decide that which super cell will do our job? 2*2*2 or 3*3*3.....?
Thanks a lot.
regards,
SHAHID RASUL
Doctoral Student
Department of Materials Engineering
Mob:+81-80-3435-1632
On Wed, Aug 5, 2009 at 11:30 PM, Peter
Blaha<pblaha at theochem.tuwien.ac.at> wrote:
> 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
>>>> <mailto:blaha at theochem.tuwien.ac.at> WWW:
>>>> http://info.tuwien.ac.at/theochem/
>>>>
>>>>
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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
> --------------------------------------------------------------------------
> 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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