Dear Huan,<div>To get a PDOS file for each single atom, I typically include as many &LDOS sections as the atoms for which I want the DOS. </div><div>If you include the COMPONENTS keyword you will get also get the DOS projected on the different m numbers for each orbital. </div><div>Here's an example for atoms from 1 to 3:</div><div><br /></div><div>&PDOS<br /> NLUMO -1<br /> &LDOS<br /> COMPONENTS<br /> LIST 1<br /> &END LDOS<br /> &LDOS<br /> COMPONENTS<br /> LIST 2<br /> &END LDOS<br /> &LDOS<br /> COMPONENTS<br /> LIST 3<br /> &END LDOS<br /> &LDOS<br />[.....]</div><div>&END PDOS</div><div><br /></div><div>If you use LIST 1..36 as you proposed, you should get a file with the sum of the PDOS of atoms from 1 to 36. So you loose the information about single atoms.</div><div>I hope it helps. </div><div><br /></div><div>Regards, </div><div>Gianluca </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno martedì 7 marzo 2023 alle 10:28:22 UTC+1 HUAN BI ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear
marcella,<div> Thanks for your answer.<br><div> In fact, I want to output the DOS map of all individual atoms. Let's say I have 36 atoms in total, so I would write: LIST 1..36 Is this correct? Is the DOS of a single atom output in this way, or is the 36 atoms combined and then output into a DOS map?</div><div> Looking forward to your reply, I think this is my last question.</div><div> Huan BI<br><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年3月7日星期二 UTC+9 17:46:29<Marcella Iannuzzi> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Bi,<div><br></div><div>You should use the subsection LDOS of the section PDOS, where you specify in LIST the index of the atom you are interested in </div><div>Regards</div><div>marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 7, 2023 at 7:27:09 AM UTC+1 HUAN BI wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Qiang,<div> Thank you for your answer. I have check the file you suggest. </div><div> But, I expect to output the DOS of each atom rather than a class of atoms. For example,<br>My input file contains 5 O atoms, and I expect to output a DOS map of each O atom instead of outputting a DOS map after combining 5 O atoms.<br>If I want to achieve the above goals, what keywords do I need to add? I tried many keywords, but none of them worked.<br></div><div>Thanks in advance<br></div><div>Huan BI</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年3月7日星期二 UTC+9 09:00:38<Moon Yue> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Bi,<div><br></div><div>For
output of the density of states of all atoms, you can find the exercises titled ‘<span style="color:rgb(51,51,51);font-family:Arial,sans-serif;font-weight:bold"><font size="2">Projected density of states for WO3" .</font></span></div><span style="font-weight:bold;padding:0px;line-height:1.2;clear:left;margin:0px 0px 0.444em;color:rgb(51,51,51);font-family:Arial,sans-serif"><span role="presentation" style="display:inline-block;line-height:0;font-weight:normal;word-spacing:normal;white-space:nowrap;float:none;direction:ltr;max-width:none;max-height:none;min-width:0px;min-height:0px;border:0px;margin:0px;padding:1px 0px"><span aria-hidden="true" style="display:inline-block;border-collapse:separate;border-spacing:0px"><span style="display:inline-block;box-sizing:content-box"><span style="display:inline-block;box-sizing:content-box"><span style="display:inline-block;box-sizing:content-box"><span style="display:inline-block;box-sizing:content-box"><font size="2"><span style="display:block;white-space:pre;box-sizing:content-box"></span></font></span></span></span></span></span></span></span><div>As for converting the optimized file (.xyz or .restart) into a .cif file, there are many software that can do that, such as OVITO, ATOMS.</div><div><br></div><div>Best regards,</div><div>Yue Qiang</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年3月7日星期二 UTC+9 03:52:53<HUAN BI> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><br></div>Dear CP2K users and developers, <div> How can CP2K output the density of states of all atoms? I can't define different atom labels in the xx.inp file, and I can't print out the density of states of different atoms.<br></div><div> Can you tell me how to do.</div><div> In addition, how do I convert the optimized file (.xyz or .restart) into a .cif file</div><div> Thanks in advance</div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ba000016-2856-496a-bc92-a92ead40b733n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ba000016-2856-496a-bc92-a92ead40b733n%40googlegroups.com</a>.<br />