<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>অর্ক প্রভ সরকার<br>Arka Prava Sarkar<br>বৃত্তিজীবী বাচম্পত্যাধয়নকারী<br>Research Scholar (Ph.D.),<br>গণনা এবং তথ্য বিজ্ঞান কেন্দ্র<br>Centre for Computational and Data Science (CCDS)<br>ভারতীয় প্রযুক্তি প্রতিষ্ঠান, খড়গপুর<br>Indian Institute of Technology, Kharagpur<br>পশ্চিমবঙ্গ-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>অর্ক প্রভ 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>বৃত্তিজীবী বাচস্পত্যাধয়নকারী</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 এবং তথ্য বিজ্ঞান কেন্দ্র </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>ভারতীয় প্রযুক্তি প্রতিষ্ঠান, খড়গপুর</b><br></font></i></div><div><i><font size="4">Indian Institute of Technology, Kharagpur</font></i></div><div><i><font size="4"><b>পশ্চিমবঙ্গ - ৭২১৩০২</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> <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" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAMedUiqoxb3osZEB2iUDAe8SD31TpQ7R3oqmfLkQTk-SR2C_ZA%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer">https://groups.google.com/d/msgid/cp2k/CAMedUiqoxb3osZEB2iUDAe8SD31TpQ7R3oqmfLkQTk-SR2C_ZA%40mail.gmail.com</a>.<br> </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" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAPD_w6w4KwkNDnBF%2B8rq0MqiBU_0UdozY%2BCn-Q1b60PrgRq6ew%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer">https://groups.google.com/d/msgid/cp2k/CAPD_w6w4KwkNDnBF%2B8rq0MqiBU_0UdozY%2BCn-Q1b60PrgRq6ew%40mail.gmail.com</a>.<br> </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/CAMedUip3GBqz0C4BX3X1FmJPUZDL9w%2BMZqnA_HcAdNM4CnLs9Q%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAMedUip3GBqz0C4BX3X1FmJPUZDL9w%2BMZqnA_HcAdNM4CnLs9Q%40mail.gmail.com</a>.<br />