[Wien] L2main - QTL-B Error
Shahid rasul
srjurir at gmail.com
Tue Aug 4 12:47:27 CEST 2009
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> 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
> > 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
>>
>
>
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:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Bandranges (emin - emax) and occupancy:
:BAN00099: 99 0.017191 0.037359 2.00000000
:BAN00100: 100 0.019009 0.047024 2.00000000
:BAN00101: 101 0.471543 0.479463 2.00000000
:BAN00102: 102 0.472298 0.479473 2.00000000
:BAN00103: 103 0.475473 0.483813 2.00000000
:BAN00104: 104 0.475909 0.483813 2.00000000
:BAN00105: 105 0.479328 0.488531 2.00000000
:BAN00106: 106 0.481627 0.488531 2.00000000
:BAN00107: 107 0.483778 0.492756 2.00000000
:BAN00108: 108 0.483960 0.494241 1.88444665
:BAN00109: 109 0.491342 0.499685 0.11555335
:BAN00110: 110 0.492974 0.499772 0.00000000
:BAN00111: 111 0.494457 0.502726 0.00000000
:BAN00112: 112 0.495395 0.503082 0.00000000
:BAN00113: 113 0.531525 0.541478 0.00000000
:BAN00114: 114 0.532065 0.541606 0.00000000
Energy to separate low and high energystates: -0.21961
:NOE : NUMBER OF ELECTRONS = 216.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.49279
:POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4
LMMAX 28
LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1
-6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 2.201053
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 2.0443 0.1129 0.0328 0.0084 0.0308 0.0405 0.0415 0.0026 0.0057 0.0045 0.0081 0.0120
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL001: 2.0053 -2.9006 0.0337 -0.5626 0.0102 -0.6363 0.0027 -0.6837
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH001: 0.0391 -0.1082 0.0792 -0.0623 0.0226 -0.0263 0.0058 -0.0307
QXX QXY QYY QZZ UP TO R
:VZZ001: 0.08146 -0.05533 -0.03720 -0.04426 1.960
:POS002: AT.NR. -2 POSITION = 0.78200 0.25000 0.52600 MULTIPLICITY = 4
LMMAX 28
LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
:CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 11.875910
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 2.0897 6.0606 3.7049 0.0159 2.0138 2.0206 2.0262 0.4325 1.2723 0.5335 0.4567 1.0100
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL002: 2.0414 -5.7037 5.9968 -3.3165 0.0743 -0.4195 0.0058 -0.5764
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH002: 0.0483 -0.0773 0.0638 -0.0625 3.6306 0.4480 0.0101 -0.0392
QXX QXY QYY QZZ UP TO R
:VZZ002: -1.22249 12.39061 -15.50975 16.73224 2.050
:POS003: AT.NR. -3 POSITION = 0.59400 0.25000 0.08300 MULTIPLICITY = 4
LMMAX 28
LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
:CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.964506
:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL003: 2.3475 6.4301 0.1690 0.0149 2.1488 2.1430 2.1383 0.0333 0.0413 0.0306 0.0301 0.0335
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL003: 0.3397 -0.8102 6.3997 -7.8024 0.0451 -0.9624 0.0049 -1.1111
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH003: 2.0078 -0.0577 0.0304 -0.0289 0.1238 -0.0853 0.0100 -0.0256
QXX QXY QYY QZZ UP TO R
:VZZ003: -1.24924 0.54730 0.05508 1.19416 1.430
:POS004: AT.NR. -4 POSITION = 0.59800 0.25000 0.75600 MULTIPLICITY = 4
LMMAX 28
LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
:CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.104139
:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL004: 1.4666 3.6237 0.0118 0.0017 1.1529 1.2201 1.2507 0.0018 0.0058 0.0017 0.0020 0.0005
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL004: 1.4536 -1.1862 0.9721 -0.3485 0.0071 -0.7773 0.0010 -1.2010
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH004: 0.0131 -0.0504 2.6517 -0.0512 0.0047 0.0942 0.0007 -0.0053
QXX QXY QYY QZZ UP TO R
:VZZ004: 6.66720 -1.66599 -1.77200 -4.89519 1.430
:POS005: AT.NR. -5 POSITION = 0.95700 0.25000 0.29400 MULTIPLICITY = 4
LMMAX 28
LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
:CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 5.129888
:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL005: 1.4697 3.6439 0.0143 0.0017 1.2228 1.1652 1.2560 0.0019 0.0044 0.0044 0.0003 0.0031
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL005: 1.4610 -1.2083 1.2073 -0.3415 0.0090 -0.7066 0.0011 -1.1662
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH005: 0.0086 -0.0644 2.4366 -0.0680 0.0052 0.1272 0.0006 0.0319
QXX QXY QYY QZZ UP TO R
:VZZ005: -1.10396 1.92078 5.88369 -4.77973 1.430
:POS006: AT.NR. -6 POSITION = 0.66600 0.04700 0.21500 MULTIPLICITY = 8
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.046319
:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 1.4629 3.5680 0.0136 0.0016 1.2074 1.1607 1.1999 0.0017 0.0024 0.0044 0.0013 0.0037
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL006: 1.4520 -1.1721 0.9681 -0.3361 0.0074 -0.7042 0.0009 -1.0942
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH006: 0.0108 -0.0419 2.5998 -0.0472 0.0061 0.1755 0.0007 0.0348
QXX QXY QYY QZZ UP TO R
:VZZ006: -2.05764 -3.62025 3.41499 -1.35735 1.430
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 216.000000
:SUM : SUM OF EIGENVALUES = -396.312442579
QTL-B VALUE .EQ. ********** in Band of energy -0.05857 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.******* in Band of energy -0.05857 ATOM= 3 L= 0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
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WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.50 0.005 STOP 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -6.50 0.005 STOP 1
1 0.30 0.000 CONT 1
1 -3.97 0.005 STOP 1
2 0.30 0.010 CONT 1
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
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -13.0 2.0 126 emin/emax/nband #red
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