<div dir="ltr">can u teach me to plot pdos ??<br></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Dec 13, 2018 at 7:12 AM Gui Wei <<a href="mailto:201707021019@cqu.edu.cn">201707021019@cqu.edu.cn</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p class="MsoNormal"><span style="font-family:"Times New Roman",serif" lang="EN-US"><font size="4">Dear Thomas Brumme,<u></u><u></u></font></span></p>
<p class="MsoNormal" style="text-indent:21pt"><span style="font-family:"Times New Roman",serif" lang="EN-US"><font size="4">Thank you very much for your help, my problem has been solved.</font></span></p><p class="MsoNormal" style="text-indent:21pt"><span style="font-family:"Times New Roman",serif" lang="EN-US"><font size="4"><br></font></span></p><div style="font-family:"Times New Roman";font-size:large">Gui Wei</div><p class="MsoNormal" style="text-indent:21pt"><span style="font-family:"Times New Roman",serif" lang="EN-US"></span></p><div style="font-family:"Times New Roman";font-size:large">School of Mechanical Engineering，Chongqing University, China</div><p class="MsoNormal" style="text-indent:21pt"><span style="font-family:"Times New Roman",serif" lang="EN-US"><font size="4"><br></font></span></p><br><br><blockquote name="replyContent" class="gmail-m_3328801346855540231ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:2px solid rgb(182,182,182);margin-right:0px">-----原始邮件-----<br>
<b>发件人:</b><span id="gmail-m_3328801346855540231rc_from">"Thomas Brumme" <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>></span><br>
<b>发送时间:</b><span id="gmail-m_3328801346855540231rc_senttime">2018-12-12 22:17:24 (星期三)</span><br>
<b>收件人:</b> "Quantum Espresso users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>, "IORI, Federico" <<a href="mailto:federico.iori@airliquide.com" target="_blank">federico.iori@airliquide.com</a>><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [QE-users] Superposition of 2Pz orbital's states<br><br>
<p>Dear Gui Wei,</p>
<p>why do you need to use sumpdos.x? You can also use other tools.
In fact, you only want to sum the same column<br>
of many different files, right? Google helps. Something like this
should work:<br>
<br>
<a class="gmail-m_3328801346855540231moz-txt-link-freetext" href="https://unix.stackexchange.com/questions/182758/sum-two-columns-from-different-files" target="_blank">https://unix.stackexchange.com/questions/182758/sum-two-columns-from-different-files</a><br>
<br>
So, you can use:<br>
<br>
paste file1 file2 | awk '{ print $3 + $13; }'<br>
<br>
but doing this for 64 files might be hard. What about:<br>
<br>
<a class="gmail-m_3328801346855540231moz-txt-link-freetext" href="https://askubuntu.com/questions/963011/adding-columns-from-multiple-files-with-numbered-names" target="_blank">https://askubuntu.com/questions/963011/adding-columns-from-multiple-files-with-numbered-names</a><br>
<br>
Thus, something like this:<br>
<br>
awk '{a[FNR]=$1;b[FNR]+=$2;c[FNR]+=$3;d[FNR]+=$4;e[FNR]+=$5}
END{for (i=1;i<=FNR;i++) print a[i], b[i], c[i], d[i], e[i]}'
C.pdos_atm#{1..64}(\C\)_wfc#2\(p\) >> total_C_pdos.dat<br>
<br>
Now you have in the 3rd column of total_C_pdos.dat the total pz
pDOS.</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<br>
<div class="gmail-m_3328801346855540231moz-cite-prefix">On 12/12/18 14:40, IORI, Federico
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">To me this information is not directly given in
QE.
<div>Or you change your basis set for a localised basis set
(not QE code) or you try a wannier expansion in case </div>
<div><br>
</div>
<div><a href="https://www.quantum-espresso.org/Doc/pp_user_guide/node8.html" target="_blank">https://www.quantum-espresso.org/Doc/pp_user_guide/node8.html</a><br>
</div>
<div><br>
</div>
<div><a href="http://ermes.unt.edu/Tutorial_Proj.pdf" target="_blank">http://ermes.unt.edu/Tutorial_Proj.pdf</a><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Wed, Dec 12, 2018 at 2:23 PM Gui Wei <<a href="mailto:201707021019@cqu.edu.cn" target="_blank">201707021019@cqu.edu.cn</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><font size="4" face="Times New Roman">Hi,</font>
<div>
<div style="text-indent:0px"><font size="4" face="Times New Roman"><span style="text-indent:6pt" lang="EN-US"><span style="white-space:pre-wrap"> </span>Thanks
for your reply.</span><span style="text-indent:6pt" lang="EN-US"> When I use your
method,</span><span style="text-indent:6pt" lang="EN-US">I got the same result as before.That is
two columns
of data:</span><span style="text-indent:6pt" lang="EN-US"> </span><span style="text-indent:6pt" lang="EN-US">E (eV) pdos(E),</span><span style="text-indent:6pt" lang="EN-US"> </span><span style="text-indent:6pt" lang="EN-US">Where pdos(E)</span><span style="text-indent:6pt" lang="EN-US"> </span><span style="text-indent:6pt" lang="EN-US">contains the sum
of three items:Pz,Px,Py.</span><span style="text-indent:6pt" lang="EN-US"> </span><span style="text-indent:6pt" lang="EN-US">But my purpose is
to only sum the Pz orbital's
states of each atom.</span></font></div>
<div style="text-indent:0px"><font size="4" face="Times New Roman"><span style="text-indent:6pt" lang="EN-US"><br>
</span></font></div>
<div style="text-indent:0px">
<div><font size="4" face="Times New Roman">Gui Wei</font></div>
<div><font size="4" face="Times New Roman">School of
Mechanical Engineering，Chongqing University, China</font></div>
</div>
<div style="text-indent:0px"><font size="4" face="Times New Roman"><span style="text-indent:6pt" lang="EN-US"><br>
</span></font></div>
<div><br>
<blockquote name="replyContent" class="gmail-m_3328801346855540231gmail-m_585969441599762682ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:2px solid rgb(182,182,182);margin-right:0px">-----原始邮件-----<br>
<b>发件人:</b><span id="gmail-m_3328801346855540231gmail-m_585969441599762682rc_from">"IORI,
Federico" <<a href="mailto:federico.iori@airliquide.com" target="_blank">federico.iori@airliquide.com</a>></span><br>
<b>发送时间:</b><span id="gmail-m_3328801346855540231gmail-m_585969441599762682rc_senttime">2018-12-12
18:18:06 (星期三)</span><br>
<b>收件人:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [QE-users] Superposition of 2Pz orbital's
states<br>
<br>
<div dir="ltr">Hi.
<div><br>
</div>
<div>My quick and dirty homemade way</div>
<div><br>
</div>
<div><span style="font-family:monospace,monospace">ls
-1 pdos_atm* > list.dat</span><br>
</div>
<div><font face="monospace, monospace">grep "(p"
list.dat > list_2p.dat<br>
sumpdos.x -f list_2p.dat > pdos_2p.dat </font><br>
</div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace">HTH</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace">ff</font></div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Wed, Dec 12, 2018 at 10:39 AM Gui
Wei <<a href="mailto:201707021019@cqu.edu.cn" target="_blank">201707021019@cqu.edu.cn</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div><span style="text-indent:7pt" lang="EN-US"><font size="4" face="Times New Roman">Hi,</font></span></div>
<div><font size="4" face="Times New Roman"><span style="text-indent:7pt" lang="EN-US">When I
sum the pdos for 2p orbitals of 64 carbon
atoms with sumpdos.x : ./sumpdos.x
C.pdos_atm#1(\C\)_wfc#2\(p\)
C.pdos_atm#2(\C\)_wfc#2\(p\)……C.pdos_atm#64(\C\)_wfc#2\(p\).I
obtain the result that contains only <a name="m_3328801346855540231_m_585969441599762682_m_5434891892472965177_OLE_LINK1">two columns</a> of
data:E(eV)and pdos(E) rather than four
columns:E(eV) pdos(E) pdos(E) pdos(E).</span><span style="text-indent:7pt" lang="EN-US"> </span><span style="text-indent:7pt" lang="EN-US">But what
I care about is the result of superposition of
2Pz </span><span style="text-indent:7pt" lang="EN-US">orbital's states.</span><span style="text-indent:7pt" lang="EN-US"> </span><span style="text-indent:7pt" lang="EN-US">Is there
any easy way to quickly count the data I
want?</span></font></div>
<div><span style="text-indent:7pt" lang="EN-US"><font size="4" face="Times New Roman"><br>
</font></span></div>
<div><span style="text-indent:7pt" lang="EN-US"><font size="4" face="Times New Roman"><br>
</font></span></div>
<div><span style="text-indent:7pt" lang="EN-US"><font size="4" face="Times New Roman">
<div style="text-indent:0px">Gui Wei</div>
<div style="text-indent:0px">School of
Mechanical Engineering，Chongqing University,
China</div>
</font></span></div>
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<pre class="gmail-m_3328801346855540231moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="gmail-m_3328801346855540231moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
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