Your struct file looks like it as the rounding problem mentioned before on the list (positions with 1/3 or 2/3). Run the program "x patchsymm" and see it if generates a Gd.struct_new file with the rounding fixed.
On 12/16/2012 5:58 PM, Chemam fa??al wrote: > 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 > > > _______________________________________________ > 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/20121216/d6157a5a/attachment.htm>