You have probably confused Angstroms and Bohr units, your In-Se distance is 1.54 Angstroms (do "x nn" then read case.outputnn).
2012/3/7 ben amara imen <imen.benamara5 at gmail.com>: > 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 > > > _______________________________________________ > 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
