Dear all, I try to select a plane and plot the electron density, however, there is no XCRYSDEN installed on the supercomputer center. I checked UG (p.22 and p.119), and only found something like (100) plane being chosen by TiC.in5 file as: -1 -1 0 4 -1 3 0 4 3 -1 0 4 Thus, my questions is how to select a plane for plotting electron density without XCRYSDEN? Thank you in adavance! Bing
> > 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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
