[Wien] how to choose the plane for plotting Electron Density without XCRYSDEN
Zhou Bing
umbingz at isl.ac.cn
Sun Mar 4 16:10:31 CET 2012
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
> >> _______________________________________________
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> >
> >
> >
> >
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