Hello!! My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of MT-sphere . I do the all suggestions :I tryed to increase the Rmt taking into account the no overlapping of spheres, also I decrease the core seperation energy ( I fixed it at -9 Ry), but the problem still .
The file case.struct is the following: InSe R LATTICE,NONEQUIV.ATOMS: 4166_R-3m MODE OF CALC=RELA unit=ang 7.558908 7.558908 47.847885 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 In NPT= 781 R0=0.00001000 RMT= 1.4000 Z: 49.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11111114 Y=0.11111114 Z=0.11111114 MULT= 2 ISPLIT= 4 -2: X=0.88888886 Y=0.88888886 Z=0.88888886 In NPT= 781 R0=0.00001000 RMT= 1.4000 Z: 49.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.82810000 Y=0.82810000 Z=0.82810000 MULT= 2 ISPLIT= 4 -3: X=0.17190000 Y=0.17190000 Z=0.17190000 Se NPT= 781 R0=0.00005000 RMT= 1.2000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.61650000 Y=0.61650000 Z=0.61650000 MULT= 2 ISPLIT= 4 -4: X=0.38350000 Y=0.38350000 Z=0.38350000 Se NPT= 781 R0=0.00005000 RMT= 1.2000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 3 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 4 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 5 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 6 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 7 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 8 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 9 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 10 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 11 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 12 Can you help me please! Thanks in advance -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120307/dd673b3b/attachment.htm>