<font size="4" face="Times New Roman">Hi,</font><div><div style="text-indent: 0px;"><font size="4" face="Times New Roman"><span lang="EN-US" style="text-indent: 6pt;"><span style="white-space: pre;">       </span>Thanks for your reply.</span><span lang="EN-US" style="text-indent: 6pt;"> When I use your
method,</span><span lang="EN-US" style="text-indent: 6pt;">I got the same result as before.That is two columns
of data:</span><span lang="EN-US" style="text-indent: 6pt;"> </span><span lang="EN-US" style="text-indent: 6pt;">E (eV)  pdos(E),</span><span lang="EN-US" style="text-indent: 6pt;"> </span><span lang="EN-US" style="text-indent: 6pt;">Where pdos(E)</span><span lang="EN-US" style="text-indent: 6pt;"> </span><span lang="EN-US" style="text-indent: 6pt;">contains the sum of three items:Pz,Px,Py.</span><span lang="EN-US" style="text-indent: 6pt;"> </span><span lang="EN-US" style="text-indent: 6pt;">But my purpose is to only sum the Pz orbital's
states of each atom.</span></font></div><div style="text-indent: 0px;"><font face="Times New Roman" size="4"><span lang="EN-US" style="text-indent: 6pt;"><br></span></font></div><div style="text-indent: 0px;"><div style=""><font size="4" face="Times New Roman">Gui Wei</font></div><div style=""><font size="4" face="Times New Roman">School of Mechanical Engineering，Chongqing University, China</font></div></div><div style="text-indent: 0px;"><font face="Times New Roman" size="4"><span lang="EN-US" style="text-indent: 6pt;"><br></span></font></div><div><br><blockquote name="replyContent" class="ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----原始邮件-----<br>
<b>发件人:</b><span id="rc_from">"IORI, Federico" <federico.iori@airliquide.com></span><br>
<b>发送时间:</b><span id="rc_senttime">2018-12-12 18:18:06 (星期三)</span><br>
<b>收件人:</b> users@lists.quantum-espresso.org<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 lang="EN-US" style="text-indent:7pt"><font face="Times New Roman" size="4">Hi,<u></u><u></u></font></span></div><div><font face="Times New Roman" size="4"><span lang="EN-US" style="text-indent:7pt">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_5434891892472965177_OLE_LINK1" target="_blank">two columns</a> of
data:E(eV)and pdos(E) rather than four columns:E(eV) pdos(E) pdos(E) pdos(E).</span><span lang="EN-US" style="text-indent:7pt"> </span><span lang="EN-US" style="text-indent:7pt">But what I care about is the result of superposition of 2Pz </span><span lang="EN-US" style="text-indent:7pt">orbital's states.</span><span lang="EN-US" style="text-indent:7pt"> </span><span lang="EN-US" style="text-indent:7pt">Is there any easy way to quickly count the data I
want?</span></font></div><div><span lang="EN-US" style="text-indent:7pt"><font face="Times New Roman" size="4"><br></font></span></div><div><span lang="EN-US" style="text-indent:7pt"><font face="Times New Roman" size="4"><br></font></span></div><div><span lang="EN-US" style="text-indent:7pt"><font face="Times New Roman" size="4"><div style="text-indent:0px">Gui Wei</div><div style="text-indent:0px">School of Mechanical Engineering，Chongqing University, China</div></font></span></div>_______________________________________________<br>
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