<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none"><!--P{margin-top:0;margin-bottom:0;} .ms-cui-menu {background-color:#ffffff;border:1px rgb(166, 166, 166) solid;font-family:'Segoe UI WPC','Segoe UI',Tahoma,'Microsoft Sans Serif',Verdana,sans-serif;font-size:10pt;color:rgb(51, 51, 51);} .ms-cui-menusection-title {display:none;} .ms-cui-ctl {vertical-align:text-top;text-decoration:none;color:rgb(51, 51, 51);} .ms-cui-ctl-on {background-color:rgb(205, 230, 247);opacity: 0.8;} .ms-cui-img-cont-float {display:inline-block;margin-top:2px} .ms-cui-smenu-inner {padding-top:0px;} .ms-owa-paste-option-icon {margin: 0px 6px 0px 6px;vertical-align:middle!important;padding-bottom: 2px;display:inline-block;} .ms-rtePasteFlyout-option:hover {background-color:rgb(205, 230, 247) !important;opacity:1 !important;} .ms-rtePasteFlyout-option {padding:8px 4px 8px 4px;outline:none;} .ms-cui-menusection {float:left; width:85px;height:24px;overflow:hidden}.wf {speak:none; font-weight:normal; font-variant:normal; text-transform:none; -webkit-font-smoothing:antialiased; vertical-align:middle; display:inline-block;}.wf-family-owa {font-family:'o365Icons'}@font-face { font-family:'o365IconsIE8'; src:url('https://r4.res.outlook.com/owa/prem/16.0.308.15/resources/styles/office365icons.ie8.eot?#iefix') format('embedded-opentype'), url('https://r4.res.outlook.com/owa/prem/16.0.308.15/resources/styles/office365icons.ie8.woff') format('woff'), url('https://r4.res.outlook.com/owa/prem/16.0.308.15/resources/styles/office365icons.ie8.ttf') format('truetype'); font-weight:normal; font-style:normal;}@font-face { font-family:'o365IconsMouse'; src:url('https://r4.res.outlook.com/owa/prem/16.0.308.15/resources/styles/office365icons.mouse.eot?#iefix') format('embedded-opentype'), url('https://r4.res.outlook.com/owa/prem/16.0.308.15/resources/styles/office365icons.mouse.woff') format('woff'), url('https://r4.res.outlook.com/owa/prem/16.0.308.15/resources/styles/office365icons.mouse.ttf') format('truetype'); font-weight:normal; font-style:normal;}.wf-family-owa {font-family:'o365IconsMouse'}.ie8 .wf-family-owa {font-family:'o365IconsIE8'}.ie8 .wf-owa-play-large:before {content:'\e254';}.notIE8 .wf-owa-play-large:before {content:'\e054';}.ie8 .wf-owa-play-large {color:#FFFFFF/*$WFWhiteColor*/;}.notIE8 .wf-owa-play-large {border-color:#FFFFFF/*$WFWhiteColor*/; width:1.4em; height:1.4em; border-width:.1em; border-style:solid; border-radius:.8em; text-align:center; box-sizing:border-box; -moz-box-sizing:border-box; padding:0.1em; color:#FFFFFF/*$WFWhiteColor*/;}.ie8 .wf-size-play-large {width:40px; height:40px; font-size:30px}.notIE8 .wf-size-play-large {width:40px; height:40px; font-size:30px}.notIE8 .wf-owa-triangle-down-small:before {content:'\e052';}.ie8 .wf-owa-triangle-down-small:before { content:'\e052';}.ie8 .wf-owa-triangle-down-small {color:#666666/*$WFGreyColor*/;}.wf-size-x20 {font-size: 20px!important;}--></style>
</head>
<body dir="ltr">
<div id="OWAFontStyleDivID" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>It is relatively easy but there are many little details and you have to do it yourself;</p>
<p>the file</p>
<p> case.int</p>
<p>has the atom or orbital/atom that you want to plot, the DOS of these are put in
<br>
</p>
<p> case.dos1ev, case.dos2ev (for non sp-cases)</p>
<p>the 'case.dos1ev' has the first 7 cases of the 'case.int'</p>
<p>'case.dos2ev' has from 8 to 14, etc.<br>
</p>
<p>it also creates the </p>
<p> :dos2 </p>
<p>file, this last file you can rename to</p>
<p> Graf-DOS</p>
<p>and you now can add the cases in 'case.dos*ev', for example;</p>
<p>plot "BiRuO-U-afm.dos1evup" using 1:2 title "Total" w l lt 1 lw 2, \<br>
"BiRuO-U-afm.dos1evup" using 1:5 title "Ru" w l lt 3 lw 2, \<br>
"BiRuO-U-afm.dos1evup" using 1:6 title "Ru" w l lt 4 lw 2, \<br>
"BiRuO-U-afm.dos2evup" using 1:($2+$3+$4) title "O1" w l lt 8 lw 2, \<br>
"BiRuO-U-afm.dos1evup" using 1:($3+$4) title "Bi" w l lt 2 lw 2</p>
<p>pause -1</p>
<p><br>
</p>
<p>Now case.int is:<br>
</p>
<p>Title<br>
-0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(>de)<br>
11 N 0.000 # NUMBER OF DOS-CASES specified below, G/L/B broadeni<br>
ng (Ry)<br>
0 1 total # atom, case=column in qtl-header, label ***dos1***<br>
1 1 Bi<br>
2 1 Bi<br>
3 1 Ru<br>
8 1 Ru<br>
3 1 Ru<br>
8 1 Ru ***dos1***<br>
4 1 O1 ***dos2***<br>
5 1 O1<br>
6 1 O1<br>
7 1 O2<br>
1 1 Atom1 p<br>
2 1 Atom2 tot ***dos2***<br>
</p>
<p><br>
</p>
<p>Here O1 represents atoms 4, 5 and 6 and ends up in "BiRuO-U-afm.dos2evup"</p>
<p> using 1:($2+$3+$4) </p>
<p>means add columns 2, 3 and 4, the '$' is put to distinguish from a number. You can put ($2+3), which means add '3' to column '2'</p>
<p> By the way, you plot with</p>
<p>gnuplot Graf-DOS</p>
<p>Hope to be clear enough!!! (but I doubt it)<br>
</p>
<p><br>
</p>
<div style="color: rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Farshad Nejadsattari <fneja083@uottawa.ca><br>
<b>Enviado:</b> miércoles, 16 de julio de 2014 08:11 p.m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] specific DOS plots</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear Wien2k community,
<div><br>
</div>
<div> I am working on a compound with 20 independent atoms, 5 of which are iron and 15 Aluminium, my question is how to plot the density of states resultant from the contribution of all 5 iron atoms and not each of them individually. As it appears the options
available will only allow me to calculate the total DOS(contributions from all the atoms) or the total DOS of each individual atom and not for instance the collective contribution of 5 of them.</div>
<div>below is my input file configuration from w2web:</div>
<div><br>
</div>
<div><font color="#0000ff"> please specify which PDOS you want to calculate</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff">You can specify:</font></div>
<div><font color="#0000ff"> total (for plotting 'Total DOS')</font></div>
<div><font color="#0000ff"> N (to select atom N)</font></div>
<div><font color="#0000ff"> tot,s,p,d,... (to select a set of PDOS for previously selected atom N)</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff">The following PDOS is possible: (Header from Al13Fe4.qtl ):</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff"> ATOM Fe1: 1 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Fe2: 2 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Fe3: 3 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Fe4: 4 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Fe5: 5 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al1: 6 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al2: 7 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al3: 8 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al4: 9 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al5: 10 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al6: 11 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al7: 12 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al8: 13 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al9: 14 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al10: 15 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al11: 16 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al12: 17 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al13: 18 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al14: 19 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font></div>
<div><font color="#0000ff"> ATOM Al15: 20 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </font> </div>
<div><br>
</div>
<div>can you please inform me on how to plot the density of states arising only from all 5 iron atoms and excluding the contributions from the aluminium atoms such that I can produce a plot for density of states of "Iron".</div>
<div><br>
</div>
<div>your help and assistance is truly appreciated.</div>
<div><br>
</div>
<div>with regards,</div>
<div><br>
</div>
<div>Farshad Nejadsattari</div>
<div><br>
</div>
</div>
</div>
</div>
</div>
</body>
</html>