[Wien] how to choose the plane for plotting Electron Density without XCRYSDEN

[Zhou Bing]

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