<div>Professor Gorfman,</div>
<div> Thank you very much.I will have a try.If I have other problems,I will turn to you for your help.</div>
<div> Best regards.</div>
<div> Yours sincerely,</div>
<div> Z.J.<br><br> </div>
<div><span class="gmail_quote">2006/1/14, Semen Gorfman <<a href="mailto:sgorfman@rz.uni-potsdam.de">sgorfman@rz.uni-potsdam.de</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Pan Zhijun!<br><br>You see, that 5x2000=100x100, therefore the number of elements in the<br>case.rho matrix is the same as the number of grid points in the plane,
<br>in which you calculated electron density. The elements of the first<br>row of 100x100 matrix are actually first 20 rows of your case.rho<br>matrix. The second row of 100x100 matrix are contained in the next 20<br>rows in
case.rho, etc.<br><br>It should not be a big problem to reshape the matrix in Origin. For<br>the case of MATLAB (or Octave) I applied the built in procedure:<br><br>M(nx,ny)=reshape(M0',[nx,ny]);<br><br>The should be something like that in Origin also.
<br><br>Best regards<br>Semen Gorfman<br><br>> Hi,professor Blaha and Semen Gorfman,<br>> If I set nxp as 100 and npy as 100 in the file case.in5,the<br>> arrangement of data in the file case.rho is 5 columns and 2000
<br>> rows.Butnow,I must change the<br>> case.rho (5 columns and 2000 rows) into 100 columns and 100 rows.Only after<br>> finishing that transform,the data can be inport the matrix of<br>> origin6.1.Howto transform 5 columns and 2000 rows into 100 columns and
<br>> 100 rows is the<br>> point I do not know. Please help me to do the transform.Thank you in<br>> advance.<br>> Best regards.<br>> Yours
<br>> sincerely,<br><br>> Z.J.<br><br><br>> 2006/1/13, Semen Gorfman <<a href="mailto:sgorfman@rz.uni-potsdam.de">sgorfman@rz.uni-potsdam.de</a>>:<br>>><br>>> Hello!<br>>><br>>> I did this procedure using MATLAB and I am quite sure it is relatively
<br>>> easy to plot electron density contours in Origin either.<br>>><br>>> All what you need from WIEN2k is the CASE.RHO file, generated by lapw5<br>>> program. In this file you may find the values of electron density
<br>>> (valence, deformation or total) on the grid points of plane. The plane<br>>> itself, the number of points in the plane are specified in the<br>>> case.in5 file.<br>>><br>>> Best regards
<br>>> Semen Gorfman<br>>><br>>><br>>> > Hi,all users of wien2k,<br>>> > I want to plot the contour diagram of electron density using<br>>> > origin6.1.Can I do that with origin?If it is practicable,how to do
<br>>> that?Who<br>>> > would like to give me a detailed tutoring?<br>>> > Any hint is appreciated.Thank you very much in advance.<br>>> > Best<br>>> > regards.<br>>><br>
>><br>>> > Z.J.<br>>><br>>><br>>> _______________________________________________<br>>> Wien mailing list<br>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at
</a><br>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>>><br><br><br><br>> --<br>> School of Materials Science and Engineering,
<br>> Shanghai Jiao Tong University,<br>> P.R.China<br><br><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at
</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote></div><br><br clear="all"><br>-- <br>School of Materials Science and Engineering,
<br>Shanghai Jiao Tong University,<br>P.R.China