This is a standard problem, mentioned many times in the mailing list. You probably used a cif file with atom positions of 0.3333 0.6667 0.67082 (for instance) which is too low in symmetry. You need to you 8 digits, e.g. 0.33333333 0.66666667 0.67082.
Your struct file will not initialize. Do not ignore errors during the initialize, you need to pay attention to them. With you current file do "x patchsymm ; cp case.struct_new case.struct" and re-initialize. On Fri, Mar 2, 2012 at 7:58 AM, ben amara imen <imen.benamara5 at gmail.com> wrote: > Hello Dear Marks > > Thanks for your interest. Firstly, i want to tell you that I have chosen > Rmt(Ga)=2 A??? and Rmt(S)=1.8 A? .There are no overlapping > > This is my case.struct file which you asked me : > > > GaS > H?? LATTICE,NONEQUIV.ATOMS:? 2 194 > P63/mmc > MODE OF CALC=RELA > unit=ang > ? 6.787899? 6.787899 29.224626 90.000000 > 90.000000120.000000 > ATOM? -1: X=0.33330000 Y=0.66670000 Z=0.67082000 > ????????? MULT=12????????? ISPLIT= 4 > ????? -1: X=0.33330000 Y=0.66660000 Z=0.67082000 > ????? -1: X=0.33340000 Y=0.66670000 Z=0.67082000 > ????? -1: X=0.66670000 Y=0.33330000 Z=0.17082000 > ????? -1: X=0.66670000 Y=0.33340000 Z=0.17082000 > ????? -1: X=0.66660000 Y=0.33330000 Z=0.17082000 > ????? -1: X=0.66670000 Y=0.33330000 Z=0.32918000 > ????? -1: X=0.66660000 Y=0.33330000 Z=0.32918000 > ????? -1: X=0.66670000 Y=0.33340000 Z=0.32918000 > ????? -1: X=0.33330000 Y=0.66670000 Z=0.82918000 > ????? -1: X=0.33340000 Y=0.66670000 Z=0.82918000 > ????? -1: X=0.33330000 Y=0.66660000 Z=0.82918000 > Ga1??????? NPT=? 781? R0=0.00005000 RMT=??? 2.1900?? Z: > 31.0 > 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=0.10191000 > ????????? MULT=12????????? ISPLIT= 4 > ????? -2: X=0.33330000 Y=0.66660000 Z=0.10191000 > ????? -2: X=0.33340000 Y=0.66670000 Z=0.10191000 > ????? -2: X=0.66670000 Y=0.33330000 Z=0.60191000 > ????? -2: X=0.66670000 Y=0.33340000 Z=0.60191000 > ????? -2: X=0.66660000 Y=0.33330000 Z=0.60191000 > ????? -2: X=0.66670000 Y=0.33330000 Z=0.89809000 > ????? -2: X=0.66660000 Y=0.33330000 Z=0.89809000 > ????? -2: X=0.66670000 Y=0.33340000 Z=0.89809000 > ????? -2: X=0.33330000 Y=0.66670000 Z=0.39809000 > ????? -2: X=0.33340000 Y=0.66670000 Z=0.39809000 > ????? -2: X=0.33330000 Y=0.66660000 Z=0.39809000 > S 1??????? NPT=? 781? R0=0.00010000 RMT=??? 2.1900?? Z: > 16.0 > 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 > ?1-1 0 0.00000000 > ?0 0 1 0.00000000 > ?????? 2 > -1 1 0 0.00000000 > -1 0 0 0.00000000 > ?0 0 1 0.00000000 > ?????? 3 > -1 0 0 0.00000000 > ?0-1 0 0.00000000 > ?0 0 1 0.50000000 > ?????? 4 > ?0 1 0 0.00000000 > -1 1 0 0.00000000 > ?0 0 1 0.50000000 > ?????? 5 > ?1-1 0 0.00000000 > ?1 0 0 0.00000000 > ?0 0 1 0.50000000 > ?????? 6 > ?0 1 0 0.00000000 > ?1 0 0 0.00000000 > ?0 0-1 0.00000000 > ?????? 7 > ?1-1 0 0.00000000 > ?0-1 0 0.00000000 > ?0 0-1 0.00000000 > ?????? 8 > -1 0 0 0.00000000 > -1 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 1 0 0.00000000 > ?0 1 0 0.00000000 > ?0 0-1 0.50000000 > ????? 11 > ?1 0 0 0.00000000 > ?1-1 0 0.00000000 > ?0 0-1 0.50000000 > ????? 12 > -1 0 0 0.00000000 > ?0-1 0 0.00000000 > ?0 0-1 0.00000000 > ????? 13 > ?0 1 0 0.00000000 > -1 1 0 0.00000000 > ?0 0-1 0.00000000 > ????? 14 > ?1-1 0 0.00000000 > ?1 0 0 0.00000000 > ?0 0-1 0.00000000 > ????? 15 > ?1 0 0 0.00000000 > ?0 1 0 0.00000000 > ?0 0-1 0.50000000 > ????? 16 > ?0-1 0 0.00000000 > ?1-1 0 0.00000000 > ?0 0-1 0.50000000 > ????? 17 > -1 1 0 0.00000000 > -1 0 0 0.00000000 > ?0 0-1 0.50000000 > ????? 18 > ?0-1 0 0.00000000 > -1 0 0 0.00000000 > ?0 0 1 0.00000000 > ????? 19 > -1 1 0 0.00000000 > ?0 1 0 0.00000000 > ?0 0 1 0.00000000 > ????? 20 > ?1 0 0 0.00000000 > ?1-1 0 0.00000000 > ?0 0 1 0.00000000 > ????? 21 > ?0 1 0 0.00000000 > ?1 0 0 0.00000000 > ?0 0 1 0.50000000 > ????? 22 > ?1-1 0 0.00000000 > ?0-1 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 > Can you help me?? Thanks in advance > ?Regards ! -- 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
