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

[Semen Gorfman]

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.Only after
> 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