In case it is not obvious, you need to change 0.6667 to 0.666666667 in the cif file first.
On Mon, Nov 14, 2011 at 11:00 AM, Laurence Marks <L-marks at northwestern.edu> wrote: > User Error ! > > Read your struct file, and you will see lines such as: > > ? ? -2: X=0.66670000 Y=0.33330000 Z=0.75000000 > ? ? -2: X=0.66660000 Y=0.33330000 Z=0.75000000 > > This is a standard user error when not employing precise positions in > hexagonal when converting a cif. Your initialization would not have > worked but you probably ignored the errors. > > On Mon, Nov 14, 2011 at 10:44 AM, Jinjan Ren <ren at uni-muenster.de> wrote: >>> Dear Users: >> ? ? ? ? ?In the first iteration of SCF , the calculation stoped due to error >> ? ? ? ? ?in lamp1. The error information is: >> >> ? ? ? ? ? ?'SELECT' - no energy limits found for L= 0 >> ?'SELECT' - E-bottom ? -2.41600 ? E-top -200.00000 >> >> ? ? ? I know this error has occured several time before in the wien2k email. >> ? ? ? But no answer was given. ?I have tried different energy parameter but >> ? ? ? it did not help. Thanks in advance for any suggestions! >> Best, >> Jinjun Ren >> >> >> >> ? ?start ? ? ? (Mo 14. Nov 17:19:38 CET 2011) with lapw0 (40/99 to go) >> >> ? ?cycle 1 ? ? (Mo 14. Nov 17:19:38 CET 2011) ?(40/99 to go) >> >>> ? lapw0 ? ? ? (17:19:39) 4.580u 0.092s 0:10.54 44.3% ?0+0k 0+864io 0pf+0w >>> ? lapw1 ? ? ? (17:19:50) 0.532u 0.012s 0:00.86 62.7% ?0+0k 0+32io 0pf+0w >> >>> ? stop error >> >> >> >> ?input file: >> >> 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 ? ? ?0.001 STOP 1 >> ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) >> ?0 ? ?0.30 ? ? ?0.000 CONT 1 >> ?1 ? ?0.30 ? ? ?0.000 CONT 1 >> ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) >> ?0 ? ?0.30 ? ? ?0.000 CONT 1 >> ?1 ? ?0.30 ? ? ?0.000 CONT 1 >> K-VECTORS FROM UNIT:4 ? -9.0 ? ? ? 2.0 ? ?30 ? emin/emax/nband #red >> >> >> >> >> output1: >> >> >> >> Title >> 0 ? ? ? ? H ? ? ?TYPE LATTICE ASSUMED >> ? ? ? ? ?RELA-CALCULATION >> >> ? ? ? ? ?R-MT TIMES K-MAX IS 7.00 >> ? ? ? ? ?MAX L IS 10 ? ? MAX L IN NONSPHERICAL MATRIXELEMENTS: ?4 >> ?NUMBER OF ATOMS IS ? ?3 >> ? 0.22201 ? 0.00000 ? 0.00000 >> ? 0.11101 ? 0.19227 ? 0.00000 >> ? 0.00000 ? 0.00000 ? 0.07498 >> ? 4.50428 ? 0.00000 ? 0.00000 >> ?-2.60055 ? 5.20110 ? 0.00000 >> ? 0.00000 ? 0.00000 ?13.33769 >> :E0_0001: E( 0)= ? ?0.3000 >> ? ? ? ? ? ? APW+lo >> >> >> structure file >> >> >> Title >> H ? LATTICE,NONEQUIV.ATOMS: ?3194_P63/mmc >> MODE OF CALC=RELA unit=ang >> ?5.201095 ?5.201095 13.337692 90.000000 90.000000120.000000 >> ATOM ?-1: X=0.00000000 Y=0.00000000 Z=0.00000000 >> ? ? ? ? ?MULT= 2 ? ? ? ? ?ISPLIT= 4 >> ? ? ?-1: X=0.00000000 Y=0.00000000 Z=0.50000000 >> Li ? ? ? ? NPT= ?781 ?R0=0.00010000 RMT= ? ?2.1900 ? Z: ?3.0 >> LOCAL ROT MATRIX: ? ?1.0000000 0.0000000 0.0000000 >> ? ? ? ? ? ? ? ? ? ? 0.0000000 1.0000000 0.0000000 >> ? ? ? ? ? ? ? ? ? ? 0.0000000 0.0000000 1.0000000 >> ATOM ?-2: X=0.33330000 Y=0.66670000 Z=0.25000000 >> ? ? ? ? ?MULT= 6 ? ? ? ? ?ISPLIT= 4 >> ? ? ?-2: X=0.66670000 Y=0.33330000 Z=0.75000000 >> ? ? ?-2: X=0.66660000 Y=0.33330000 Z=0.75000000 >> ? ? ?-2: X=0.33340000 Y=0.66670000 Z=0.25000000 >> ? ? ?-2: X=0.33330000 Y=0.66660000 Z=0.25000000 >> ? ? ?-2: X=0.66670000 Y=0.33340000 Z=0.75000000 >> B ? ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.4600 ? Z: ?5.0 >> LOCAL ROT MATRIX: ? ?1.0000000 0.0000000 0.0000000 >> ? ? ? ? ? ? ? ? ? ? 0.0000000 1.0000000 0.0000000 >> ? ? ? ? ? ? ? ? ? ? 0.0000000 0.0000000 1.0000000 >> ATOM ?-3: X=0.33330000 Y=0.66670000 Z=0.75000000 >> ? ? ? ? ?MULT= 6 ? ? ? ? ?ISPLIT= 4 >> ? ? ?-3: X=0.66670000 Y=0.33330000 Z=0.25000000 >> ? ? ?-3: X=0.66660000 Y=0.33330000 Z=0.25000000 >> ? ? ?-3: X=0.33340000 Y=0.66670000 Z=0.75000000 >> ? ? ?-3: X=0.33330000 Y=0.66660000 Z=0.75000000 >> ? ? ?-3: X=0.66670000 Y=0.33340000 Z=0.25000000 >> C ? ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.4600 ? Z: ?6.0 >> LOCAL ROT MATRIX: ? ?1.0000000 0.0000000 0.0000000 >> ? ? ? ? ? ? ? ? ? ? 0.0000000 1.0000000 0.0000000 >> ? ? ? ? ? ? ? ? ? ? 0.0000000 0.0000000 1.0000000 >> ?24 ? ? ?NUMBER OF SYMMETRY OPERATIONS >> -1 0 0 0.00000000 >> -1 1 0 0.00000000 >> ?0 0-1 0.00000000 >> ? ? ? 1 >> -1 1 0 0.00000000 >> -1 0 0 0.00000000 >> ?0 0 1 0.00000000 >> ? ? ? 2 >> -1 0 0 0.00000000 >> ?0-1 0 0.00000000 >> ?0 0-1 0.00000000 >> ? ? ? 3 >> -1 1 0 0.00000000 >> ?0 1 0 0.00000000 >> ?0 0 1 0.00000000 >> ? ? ? 4 >> ?0-1 0 0.00000000 >> -1 0 0 0.00000000 >> ?0 0 1 0.00000000 >> ? ? ? 5 >> ?0 1 0 0.00000000 >> -1 1 0 0.00000000 >> ?0 0-1 0.00000000 >> ? ? ? 6 >> ?0-1 0 0.00000000 >> ?1-1 0 0.00000000 >> ?0 0 1 0.00000000 >> ? ? ? 7 >> ?0 1 0 0.00000000 >> ?1 0 0 0.00000000 >> ?0 0-1 0.00000000 >> ? ? ? 8 >> ?1-1 0 0.00000000 >> ?0-1 0 0.00000000 >> ?0 0-1 0.00000000 >> ? ? ? 9 >> ?1 0 0 0.00000000 >> ?0 1 0 0.00000000 >> ?0 0 1 0.00000000 >> ? ? ?10 >> ?1-1 0 0.00000000 >> ?1 0 0 0.00000000 >> ?0 0-1 0.00000000 >> ? ? ?11 >> ?1 0 0 0.00000000 >> ?1-1 0 0.00000000 >> ?0 0 1 0.00000000 >> ? ? ?12 >> ?0 1 0 0.00000000 >> -1 1 0 0.00000000 >> ?0 0 1 0.50000000 >> ? ? ?13 >> ?0-1 0 0.00000000 >> ?1-1 0 0.00000000 >> ?0 0-1 0.50000000 >> ? ? ?14 >> -1 1 0 0.00000000 >> ?0 1 0 0.00000000 >> ?0 0-1 0.50000000 >> ? ? ?15 >> -1 0 0 0.00000000 >> -1 1 0 0.00000000 >> ?0 0 1 0.50000000 >> ? ? ?16 >> ?0 1 0 0.00000000 >> ?1 0 0 0.00000000 >> ?0 0 1 0.50000000 >> ? ? ?17 >> ?0-1 0 0.00000000 >> -1 0 0 0.00000000 >> ?0 0-1 0.50000000 >> ? ? ?18 >> ?1-1 0 0.00000000 >> ?0-1 0 0.00000000 >> ?0 0 1 0.50000000 >> ? ? ?19 >> ?1 0 0 0.00000000 >> ?0 1 0 0.00000000 >> ?0 0-1 0.50000000 >> ? ? ?20 >> -1 1 0 0.00000000 >> -1 0 0 0.00000000 >> ?0 0-1 0.50000000 >> ? ? ?21 >> -1 0 0 0.00000000 >> ?0-1 0 0.00000000 >> ?0 0 1 0.50000000 >> ? ? ?22 >> ?1-1 0 0.00000000 >> ?1 0 0 0.00000000 >> ?0 0 1 0.50000000 >> ? ? ?23 >> ?1 0 0 0.00000000 >> ?1-1 0 0.00000000 >> ?0 0-1 0.50000000 >> ? ? ?24 >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
