Dear Xavier, I will try to contact the adminstrator of the supercomputer center for installing XCRYSDEN. Have a nice day! Bing
> > Dear Bing, > > Some years ago, when I was using WIEN97, the users were doing such > calculations by selecting themselves the plane of interest. > You simply need to draw the structure on a paper (or using an external > tool such as VESTA or DIAMOND...). > Then you have to define the place of the plane you want to plot. > > To define a plane, you need an origin and two vectors. Then you should > choose an origin and two additional points to define the 2 vectors. > It is not difficult at all, but nowadays we usually use Xcrysden which > is doing the job automatically and faster ... > > All the best > > Xavier > > > > > > On 03/03/2012 10:21 AM, Zhou Bing wrote: > > 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 > > > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
