<div>Dear Gavin,</div><div><br></div><div>thanks for your prompt reply,</div><div><br></div><div>To make sure whether 3rd column is indicating the size/fatness of the bands, i create the case.insp with two different input configurations in line number # 11. (keeping all are same except line # 11)</div>
<div><br></div><div>As specified in the case.insp file line number # 11, </div><div><br></div><div>0 1 0.5 # jatom, jtype, size of heavier plotting</div><div><br></div><div>1 4 0.5 # jatom, jtype, size of heavier plotting</div>
<div><br></div><div><br></div><div>For the first case (Plotting total), i got same number (0.07000) for the 3rd column from first band index to last band index. But, for the second case (Plotting Px for atom # 1), i got several numbers in the 3rd column in which some of the numbers are repeating for several band indexes. </div>
<div><br></div><div>Hence, is the 3rd column indicates the fatness of the bands..? </div><div><br></div><div>If yes, i have another question, by seeing these numbers in the 3rd column, how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...?</div>
<div><br></div><div><br></div><div>I have another problem in plotting the band structure using w2web. Here, though i have created case.insp with two configurations in line # 11, the observed figure is looks same in these two cases. In the First case it shows the total bands in the figure, while in the second case, as i mentioned to plot Px only, it should plot the Px-bands only. But, why in the second case also plots all the bands..... After editing the case.insp, i run x spaghetti up each time...but in two cases i got same figure. can you help me to find out the bug...?</div>
<div><br></div><div><br></div><div>thanks for your help,</div><div><br></div><div>regrads,</div><div><br></div><div>venkatesh</div><div><br></div><div><br></div><div><br></div><blockquote style="margin:0em;padding:0px 0px 0px 0.85em;color:rgb(160,30,30);border-left-width:0.2em;border-left-style:solid;border-left-color:rgb(85,85,238);font-family:helvetica,arial,sans-serif;font-size:14px;line-height:19px;background-color:rgb(255,255,255)">
<pre style="font-family:courier,'courier new',monospace;font-size:1em;white-space:pre-wrap;word-wrap:break-word;margin:0em">what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.
</pre></blockquote><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;line-height:19px;background-color:rgb(255,255,255)"></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19px;background-color:rgb(255,255,255)">
</pre><tt style="margin:0px;font-family:courier,'courier new',monospace;font-size:14px;line-height:19px;background-color:rgb(255,255,255)">I think these are the circle sizes, which are used to indicate the </tt><tt style="margin:0px;font-family:courier,'courier new',monospace;font-size:14px;line-height:19px;background-color:rgb(255,255,255)">fatness of the bands.</tt><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;line-height:19px;background-color:rgb(255,255,255)">
______________</pre><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">venkatesh chandragiri</b> <span dir="ltr"><<a href="mailto:venkyphysicsiitm@gmail.com">venkyphysicsiitm@gmail.com</a>></span><br>
Date: Fri, Jun 21, 2013 at 1:20 PM<br>Subject: need help on plotting band structure<br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><br><br>Dear Wein2k users,<div><br></div><div>
i have successfully runs the Spaghetti calculations after getting spin polarized scf convergence using following commands for 16 atomic based primitive unit cell,</div><div><br></div><div>
x lapw1 -band -c up/dn</div><div><br></div><div>x irrep -up/dn</div><div><br></div><div>x lapw2 -band -qtl -c -up/dn</div><div><br></div><div>Edit case.insp</div><div><br></div><div>x spaghetti -up/dn<br><div><br></div><div>
I need clarification on the below two questions </div><div><br></div><div><b>First question,</b></div><div><br></div><div> I want to plot the data from the band structure using my own plot program. I have seen the details of earlier mailing list which guides how to plot the band structure using the output data files. In one of the mailing list it was suggested that "case.bandsup/dn.agr" gives the output data to draw plots using our own software packages. But, in this file format the data is written in three columns. It is understood that first and 2nd column represents K-data and Energy (ev) data respectively for each band (given by the band index). But, 3rd one give some numbers named under character. what is the meaning of these number in the 3rd column in the case.bandsup/dn.agr file. </div>
<div><br></div><div>Similarly, in a band character plot using "case.qtlup/dn" file, for a primitive system of 16 number of atoms it gave total 15 number of columns for a given Band index (first column is energy in Ry, 2nd column is index of atoms, 3-15 columns for tot,0,1,px,py,pz,2,Dz2,Dx2-y2,Dxy,Dxz,Dyz,3). Here, in the 2nd column i have found an extra atomic number as 17 and corresponding K value at 3rd column (tot) while other columns (4-15) are empty. This value for K are meant for total where is it represented by 0 atom index in the DOS calculations, is n't it ?</div>
<div><br></div><div>Further, i have not understood the format of other files such as case.energyup, case.ouput1up, case.spaghettiup_ene.......can any body give the reference/link where formats of these files explained properly as wein2K user guide explains the format of input files. </div>
<div><br></div><div><br></div><div><b>Second Question,</b></div><div><br></div><div> Though i have run successfully, x irrep -up/dn and x lapw2 -band -qtl -c -up/dn , i have not found any colours for the band in the band structure plot when plotted with wein2k itself. In the below i have given the details of "case.insp" file which is input for Spaghettiup/dn.</div>
<div><br>--------------------------------------------------------------<br>### Figure configuration<br> 5.0 3.0 # paper offset of plot<br>20.0 15.0 # xsize,ysize [cm]<br>
1.0 4 # major ticks, minor ticks<br> 1.0 1 # character height, font switch<br> 1.1 2 4 # line width, line switch, color switch<br>### Data configuration <br>
-1.0 1.0 2 # energy range, energy switch (1:Ry, 2:eV)<br>3 0.73717 # Fermi switch, Fermi-level (in Ry units)<br>1 999 # number of bands for heavier plotting 1,1<br>
0 1 0.5 # jatom, jtype, size of heavier plotting<br><br>---------------------------------------------------------------------------------------------------------------------------------<br></div>
<div><br></div><div>can anybody help me out to sort out this problem....</div><div><br></div><div>thanks in advance and looking forward to your replies,</div><div><br></div><div><br clear="all">
<div>with regards,</div><div> </div><div>Ch. Venkatesh,</div><div>C/o. Prof. V. Srinivas & Dr. S. K. Srivastava</div><div>Department of Physics & Meteorology,</div><div>IIT Kharagpur.</div><div>ph: +91-3222-283848 (Lab)<br>
+919445909693<br></div>
</div></div>
</div><br><br clear="all"><div><br></div>-- <br><div>Ch. Venkatesh,</div><div>C/o. Prof. V. Srinivas,</div><div>Department of Physics & Meteorology,</div><div>IIT Kharagpur.</div><div>ph: +91-3222-283848 (Lab)<br> +919445909693<br>
</div>