[Wien] How to plot the contour diagram of electron density using origin6.1?

[Pan Zhijun]

Professor Gorfman,
     Thank you very much.I will have a try.If I have other problems,I will
turn to you for your help.
      Best regards.

Yours sincerely,

Z.J.


2006/1/14, Semen Gorfman <sgorfman at rz.uni-potsdam.de>:
>
> Dear Pan Zhijun!
>
> You see, that 5x2000=100x100, therefore the number of elements in the
> case.rho matrix is the same as the number of grid points in the plane,
> in which you calculated electron density. The elements of the first
> row of 100x100 matrix are actually first 20 rows of your case.rho
> matrix. The second row of 100x100 matrix are contained in the next 20
> rows in case.rho, etc.
>
> It should not be a big problem to reshape the matrix in Origin. For
> the case of MATLAB (or Octave) I applied the built in procedure:
>
> M(nx,ny)=reshape(M0',[nx,ny]);
>
> The should be something like that in Origin also.
>
> Best regards
> Semen Gorfman
>
> > Hi,professor Blaha and Semen Gorfman,
> >       If I set nxp as 100 and npy as 100 in the file case.in5,the
> > arrangement  of data in the file case.rho is 5 columns and 2000
> > rows.Butnow,I must change the
> > case.rho (5 columns and 2000 rows) into 100 columns and 100 rows.Onlyafter
> > finishing that transform,the data can be inport the matrix of
> > origin6.1.Howto transform 5 columns and 2000 rows into 100 columns and
> > 100 rows is the
> > point I do not know. Please help me to do the transform.Thank you in
> > advance.
> >      Best regards.
>
> >                                                                        Yours
> > sincerely,
>
> > Z.J.
>
>
> > 2006/1/13, Semen Gorfman <sgorfman at rz.uni-potsdam.de>:
> >>
> >> Hello!
> >>
> >> I did this procedure using MATLAB and I am quite sure it is relatively
> >> easy to plot electron density contours in Origin either.
> >>
> >> All what you need from WIEN2k is the CASE.RHO file, generated by lapw5
> >> program. In this file you may find the values of electron density
> >> (valence, deformation or total) on the grid points of plane. The plane
> >> itself, the number of points in the plane are specified in the
> >> case.in5 file.
> >>
> >> Best regards
> >> Semen Gorfman
> >>
> >>
> >> >  Hi,all users of wien2k,
> >> >      I want to plot the contour diagram of electron density using
> >> > origin6.1.Can I do that with origin?If it is practicable,how to do
> >> that?Who
> >> > would like to give me a detailed tutoring?
> >> > Any hint is appreciated.Thank you very much in advance.
> >> >      Best
> >> > regards.
> >>
> >>
> >> > Z.J.
> >>
> >>
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> >>
>
>
>
> > --
> > School of Materials Science and Engineering,
> > Shanghai Jiao Tong University,
> > P.R.China
>
>
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--
School of Materials Science and Engineering,
Shanghai Jiao Tong University,
P.R.China
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