<p dir="ltr">Hi Muhammed,<br>
I have calculated PDOS in a separate input file, using the same flags you have mentioned. My issue is about the fluctuations. Thanks. </p>
<div data-smartmail="gmail_signature">Thanks & Regards,<br>অরà§à¦• পà§à¦°à¦ সরকার<br>Arka Prava Sarkar<br>বৃতà§à¦¤à¦¿à¦œà§€à¦¬à§€ বাচমà§à¦ªà¦¤à§à¦¯à¦¾à¦§à§Ÿà¦¨à¦•à¦¾à¦°à§€<br>Research Scholar (Ph.D.),<br>গণনা à¦à¦¬à¦‚ তথà§à¦¯ বিজà§à¦žà¦¾à¦¨ কেনà§à¦¦à§à¦°<br>Centre for Computational and Data Science (CCDS)<br>à¦à¦¾à¦°à¦¤à§€à§Ÿ পà§à¦°à¦¯à§à¦•à§à¦¤à¦¿ পà§à¦°à¦¤à¦¿à¦·à§à¦ ান, খড়গপà§à¦°<br>Indian Institute of Technology, Kharagpur<br>পশà§à¦šà¦¿à¦®à¦¬à¦™à§à¦—-721302<br>West Bengal -721302<br>India<br>Email1 : <a href="mailto:sarkar.arkaprava200@gmail.com">sarkar.arkaprava200@gmail.com</a><br>Email2 : <a href="mailto:arkaps.ccds@iitkgp.ac.in">arkaps.ccds@iitkgp.ac.in</a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 13, 2024, 4:52 PM Muhammad Saleh <<a href="mailto:captainmozak@gmail.com">captainmozak@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Arka<br><br>In order to evaluate the PDOS, I believe you should also put PDOS on the print section <br>...<br>   &PRINT<br>    &PDOS<br>    &EACH<br>      MD  1<br>     &END EACH<br>    &END PDOS<br><div>.....</div><div><br></div><div>you can find the details on the cp2k excercise <a href="https://www.cp2k.org/exercises:2016_uzh_cmest:calculating_pdos" target="_blank" rel="noreferrer">https://www.cp2k.org/exercises:2016_uzh_cmest:calculating_pdos</a><br><br>best<br>MuS</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 13, 2024 at 12:46 PM Arka Prava Sarkar <<a href="mailto:sarkar.arkaprava200@gmail.com" target="_blank" rel="noreferrer">sarkar.arkaprava200@gmail.com</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 dir="ltr"><div class="gmail_default" style="font-size:large">Dear Users,</div><div class="gmail_default" style="font-size:large">I am trying to calculate the DOS and PDOS of a Pt(111)-Ionic Liquid interfacial system. Upon calculating, the DOS and PDOS obtained shows a large fluctuation of the Pt(111) system. I am unable to figure out the reason behind this and how to resolve the issue. Any help will be appreciated. I am attaching the DOS and PDOS plot along with the input file. Thanks in advance.</div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><i><font face="arial, sans-serif" style="font-family:arial,Bangla463,sans-serif"><b><img width="85" height="96" src="https://ci3.googleusercontent.com/mail-sig/AIorK4wqMR_J19274oEsVMe6V20ahjjRMMVPe8G91Hin3FolzfRkpiu10TH52Y-OmcSg8f3gNwcgHbFvxwgW"><br></b></font></i></div><div><i><font face="arial, sans-serif" style="font-family:arial,Bangla463,sans-serif" size="4"><b>Thanks and Regards,</b></font></i></div><div><i><font size="4"><font face="arial, Bangla463, sans-serif"><b>অরà§à¦• পà§à¦°à¦ সরকার</b></font><br></font></i></div><div dir="ltr"><font size="4"> <i>Arka Prava Sarkar</i></font></div><div dir="ltr"><span style="color:rgb(34,34,34)"><font size="4"><b>বৃতà§à¦¤à¦¿à¦œà§€à¦¬à§€ বাচসà§à¦ªà¦¤à§à¦¯à¦¾à¦§à§Ÿà¦¨à¦•à¦¾à¦°à§€</b></font></span><font size="4"><i><br></i></font><div><i><font size="4">Research Scholar (Ph.D.), </font></i></div><div><i><font size="4"><b>গণনা à¦à¦¬à¦‚ তথà§à¦¯ বিজà§à¦žà¦¾à¦¨ কেনà§à¦¦à§à¦°Â </b><br></font></i></div><div><i><font size="4">Centre for Computational and Data Sciences (CCDS)</font></i></div><div><i><font size="4"><b>à¦à¦¾à¦°à¦¤à§€à§Ÿ পà§à¦°à¦¯à§à¦•à§à¦¤à¦¿ পà§à¦°à¦¤à¦¿à¦·à§à¦ ান, খড়গপà§à¦°</b><br></font></i></div><div><i><font size="4">Indian Institute of Technology, Kharagpur</font></i></div><div><i><font size="4"><b>পশà§à¦šà¦¿à¦®à¦¬à¦™à§à¦— - à§à§¨à§§à§©à§¦à§¨</b> <br></font></i></div><div><i><font size="4">West Bengal-721302</font></i></div><div><i><font size="4">email1 : <a href="mailto:sarkar.arkaprava200@gmail.com" target="_blank" rel="noreferrer">sarkar.arkaprava200@gmail.com</a></font></i></div><div><i><font size="4">email2 : <a href="mailto:arkaps.ccds@iitkgp.ac.in" target="_blank" rel="noreferrer">arkaps.ccds@iitkgp.ac.in</a></font></i></div><div><a href="http://www.linkedin.com/in/quantum-arka-phys-497052" target="_blank" rel="noreferrer"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4yINZH29vLvFlb7PKlC5r-BLAXA56y1GNfWCGPmab7scL-ktsSjc6Nnik-ANx5qBpemJbZ-kdgEXseu"></a><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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