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 >> > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090804/c7b44fe7/attachment-0001.htm> -------------- next part -------------- :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 -------------- next part -------------- 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