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<p>Using WIEN2k 19.1, I expect it will output:<br>
</p>
<p>Select PDOS for V from: <font color="#ff00ff">tot</font> (give a
comma-separated list).<br>
</p>
<p>In which case, I think you would need to do:</p>
Select PDOS for V from: tot (give a comma-separated list).<br>
<font color="#0000ff">tot</font>
<p><span style="font-variant-ligatures:no-common-ligatures">*** For
finishing type 'end' ***</span></p>
<p>Enter the index of the atom for which you want to plot the DOS?
(default:1) <font color="#0000ff">end</font><br>
</p>
<p>The "<font color="#ff8000">projected dos,user own unitary
transformation</font>" in your post below must have been a bug
in older WIEN2k versions since it looks like the developers
changed the program in 19.1 to have "<font color="#ff00ff">tot</font>"
instead (i.e., qtlmain.f source code changed as seen next to
SRC_qtl on the updates page [1]).<br>
</p>
<p>[1] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a><br>
</p>
<div class="moz-cite-prefix">On 3/25/2020 8:58 PM, Wasim Raja Mondal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGfip2W-u-h0Lw+YcxVGL+6XOR7yckwSxbcKepsrvAuHGYPKGg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">Hi Gavin,
<div> Glad to hear from you. I am able to remove
the error. Now it is asking as following:</div>
<div><br>
</div>
<div>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">
(C)2008 by Morteza Jamal </span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">####################################</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">#
#</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures"> Configures
and creates <a href="http://case3.int"
moz-do-not-send="true">case3.int</a> </span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">#
#</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">####################################</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:20px"><span
style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">atom
1 is O</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">atom
2 is V</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:20px"><span
style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">***
For Total DOS type 'total' ***</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:20px"><span
style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">***
For finishing type 'end' ***</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:20px"><span
style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">Enter
the index of the atom for which you want to plot the
DOS? (default:total) 2</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">Select
PDOS for V from: <font color="#ff8000">projected
dos,user own unitary transformation</font> (give a
comma-separated list).</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p
style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span
style="font-variant-ligatures:no-common-ligatures">what
should I give now?</span></p>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAGfip2W-u-h0Lw+YcxVGL+6XOR7yckwSxbcKepsrvAuHGYPKGg@mail.gmail.com"></blockquote>
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