<div dir="ltr">I will let the MD experts to reply to this question :)<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Aug 6, 2016 at 2:49 AM, Narendranath Ghosh <span dir="ltr"><<a href="mailto:ghosh.naren13@gmail.com" target="_blank">ghosh.naren13@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Dario <div><font face="times new roman, serif"><br></font></div><div><font face="arial, helvetica, sans-serif">Thank you very much for your valuable suggestion. As my systems are quite large and require high computational resources , I decided to compare one of my result with that of PBE0.</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif">One problem that I am facing now "after successfully optimized the (CNT+Fullerene) systems now I am looking for to get 5 picosecond "md" trajectory".</font></div><div><font face="arial, helvetica, sans-serif">In QE which flags allowed one to get <b>MD trajectories </b><b> </b><span style="color:rgb(0,0,0)"><b>with NVE ensemble. </b>I find some idea from </span></font><a href="http://qe-forge.org/pipermail/pw_forum/2009-June/087573.html" style="font-family:"times new roman",serif" target="_blank">http://qe-forge.org/piper<wbr>mail/pw_forum/2009-June/087573<wbr>.html</a><span style="color:rgb(0,0,255);font-family:"times new roman",serif">. </span><font face="arial, helvetica, sans-serif" color="#000000">But that is not clear to me.</font></div><div><span style="color:rgb(0,0,0)"><b><font face="arial, helvetica, sans-serif"><br></font></b></span></div><div><div><span style="white-space:nowrap"><font face="arial, helvetica, sans-serif">Please suggest any idea..... </font></span></div><div style="margin:2px 0px 0px"><div><img src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div><span class=""><div><span style="white-space:nowrap"><font face="arial, helvetica, sans-serif"><br></font></span></div><div><span style="white-space:nowrap"><font face="arial, helvetica, sans-serif">Thank you again </font></span></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">Narendra Nath Ghosh</span></b><span style="font-family:"times new roman",serif"></span></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">Research Associate</span></b><span style="font-family:"times new roman",serif"></span></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">University of Gour Banga</span></b><span style="font-family:"times new roman",serif"></span></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">Department of Computational Physics </span></b></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">Malda-732102</span></b><span style="font-family:"times new roman",serif"></span></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">India</span></b></p></div></span></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Aug 6, 2016 at 10:48 AM, dario rocca <span dir="ltr"><<a href="mailto:roccad@gmail.com" target="_blank">roccad@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div><div><div>Dear Narendra,<br></div>If you do a PBE calculation with norm-conserving, ultrasoft, and PAW pseudopotentials very likely you will get very similar results (but it depends<br></div><div>also on the quality of the pseudopotential, the property under consideration, etc.).<br></div>In the case of PBE0 the type of pseudopotential will have a stronger effect on the final result.<br></div>For purely esthetic reasons, if your previous calculations didn't take too long you could redo them with norm-conserving pseudopotentials and<br></div>confirm that the results are indeed the same.<br></div>Otherwise I don't see anything wrong in comparing, for example, a gap obtained at PBE level with US pseudos and a gap obtained at PBE0<br></div>level with NC pseudos.<br></div>Best,<br></div>Dario<br><div><div><div><div><div><div><div><div><div><br><div><div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Aug 5, 2016 at 3:44 PM, Narendranath Ghosh <span dir="ltr"><<a href="mailto:ghosh.naren13@gmail.com" target="_blank">ghosh.naren13@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear D<span style="font-size:12.8px;white-space:nowrap">ario</span><div><span style="font-size:12.8px;font-weight:bold;white-space:nowrap"><br></span></div><div><span style="font-size:12.8px;white-space:nowrap">Thank you very much </span><span style="font-size:12.8px;white-space:nowrap"> for your support.It works well and some of the jobs have been finished successfully. </span></div><div><span style="font-size:12.8px;white-space:nowrap"><br></span></div><div><span style="font-size:12.8px;white-space:nowrap">But one thing in my mind. In my whole calculations , I used PBE with ultrasoft pseudopotentials. But to do "scf" calculations with PBE0 "hybrid"</span></div><div><span style="color:rgb(84,84,84);line-height:18.2px">functional</span><span style="font-size:12.8px;white-space:nowrap"> I have to use "Norm conserving pseudopotential". So how can I compare these two results.</span></div><div><span style="font-size:12.8px;white-space:nowrap"><br></span></div><div><span style="font-size:12.8px;white-space:nowrap">Please suggest any idea..... </span></div><div><span style="font-size:12.8px;white-space:nowrap"><br></span></div><div><span style="font-size:12.8px;white-space:nowrap">Thank you again </span></div><div><br></div><div><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">Narendra Nath Ghosh</span></b><span style="font-family:"times new roman",serif"></span></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">Research Associate</span></b><span style="font-family:"times new roman",serif"></span></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">University of Gour Banga</span></b><span style="font-family:"times new roman",serif"></span></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">Department of Computational Physics </span></b></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">Malda-732102</span></b><span style="font-family:"times new roman",serif"></span></p><p style="font-size:12.8px;margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><b><span style="font-family:"times new roman",serif">India</span></b></p></div><div><div><div><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Aug 4, 2016 at 2:17 AM, dario rocca <span dir="ltr"><<a href="mailto:roccad@gmail.com" target="_blank">roccad@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div>Dear Narendranath,<br>Your calculation has reached convergence if you read the message "EXX self-consistency reached".<br>You can learn some details about the scf procedure with hybrid functionals in PW/examples/EXX_example.<br></div>PBE0 and hybrid functional calculations are in general very expensive. I would suggest you run an example to see what to expect. <br>You might also try to perform a calculation on your system with minimal computational parameters (very small cut-off, few/one k-points) just to see that your run can indeed terminate smoothly. Then I would look for a set of parameters which are a good compromise between computational time and the accuracy you need.<br></div><div>You might also try to modify the parameter ecutfock to gain some speed.<a name="m_5994960147439232366_m_-2283854786726726644_m_-1739049862300064522_m_8628047342745354822_m_5589048684071497418_idm6425904"></a><a name="m_5994960147439232366_m_-2283854786726726644_m_-1739049862300064522_m_8628047342745354822_m_5589048684071497418_ecutfock"></a></div><div>For sure a hybrid functional calculation on a CNT+Fullerene system might be rather challenging.<br></div><div>Best,<br></div><div>Dario <br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>On Wed, Aug 3, 2016 at 11:16 AM, Narendranath Ghosh <span dir="ltr"><<a href="mailto:ghosh.naren13@gmail.com" target="_blank">ghosh.naren13@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div><div><div dir="ltr"><div>Dear all</div><div><br></div> After optimizing a system "CNT+Fullerene" with "PBE" I am trying to calculate "scf" calculation with "PBE0" hybrid functional using NC Pseudopotential.<div><br></div><div>In output file I found "<b>convergence has been achieved in 15 iterations" </b>But the job was not finished even after more than one week. I could not find any mistake in my input. </div><div><br></div><div><br></div><div>Please suggest any idea.</div><div><br></div><div><br></div><div><br><h3 style="font-size:18px;font-weight:normal;margin:0px;padding-top:0px;padding-right:0px;padding-left:0px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap"><br></h3> </div></div>
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