Dear Users i'm new user to wien2k I try to calculate the electronic properties of Gd, after a starting a SCF calculation i'm blocked in *Error in LAPW1* * 'SELECT' - no energy limits found for L= 0 * * 'SELECT' - E-bottom 4.25500 E-top -200.00000 *
when i changed the the Gd.in1 (line in red )from to *WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)* * 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT* * 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)* * 0 0.30 0.000 CONT 1* * 0 -3.43 0.001 STOP 1 CONT1* * 1 -1.67 0.002 CONT 1* * 1 0.30 0.000 CONT 1* * 3 0.30 0.005 CONT 1* * 2 0.30 0.005 CONT 1* *K-VECTORS FROM UNIT:4 -13.0 2.5 221 emin/emax/nband* i found this error *Error in LAPW1* * 'LOPW' - Plane waves exhausted* the Gd.struct is Gd H LATTICE,NONEQUIV.ATOMS: 1194_P63/mmc MODE OF CALC=RELA unit=ang 6.871047 6.871047 10.927535 90.000000 90.000000120.000000 ATOM -1: X=0.33330000 Y=0.66670000 Z=0.25000000 MULT= 6 ISPLIT= 4 ATOM -1:X= 0.66670000 Y=0.33330000 Z=0.75000000 ATOM -1:X= 0.66660000 Y=0.33330000 Z=0.75000000 ATOM -1:X= 0.33340000 Y=0.66670000 Z=0.25000000 ATOM -1:X= 0.33330000 Y=0.66660000 Z=0.25000000 ATOM -1:X= 0.66670000 Y=0.33340000 Z=0.75000000 Gd NPT= 781 R0=0.00000010 RMT= 2.0000 Z: 64.0 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 0-1 0 0.00000000 0 0-1 0.00000000 1 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 2 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 3 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 4 1-1 0 0.00010000 0-1 0 0.00000000 0 0-1 0.00000000 5 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 6 1 0 0 0.00000000 1-1 0 0.00010000 0 0 1 0.00000000 7 -1 1 0 0.99990000 0 1 0 0.00000000 0 0-1 0.50000000 8 -1 1 0 0.99990000 0 1 0 0.00000000 0 0 1 0.00000000 9 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.50000000 10 -1 0 0 0.00000000 -1 1 0 0.99990000 0 0 1 0.50000000 11 0 1 0 0.00000000 -1 1 0 0.99990000 0 0-1 0.00000000 12 0 1 0 0.00000000 -1 1 0 0.99990000 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 0.99990000 -1 0 0 0.00000000 0 0-1 0.50000000 15 -1 1 0 0.99990000 -1 0 0 0.00000000 0 0 1 0.00000000 16 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.50000000 17 -1 0 0 0.00000000 -1 1 0 0.99990000 0 0-1 0.00000000 18 1-1 0 0.00010000 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 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.50000000 21 1-1 0 0.00010000 1 0 0 0.00000000 0 0-1 0.00000000 22 1-1 0 0.00010000 1 0 0 0.00000000 0 0 1 0.50000000 23 1 0 0 0.00000000 1-1 0 0.00010000 0 0-1 0.50000000 24 Regards -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121217/9679538a/attachment.htm>