<div dir="ltr"><div><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif">Hi<span class="gmail_default" style="font-family:verdana,sans-serif"> Pietro</span>,</font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif">Many thanks for your reply.</font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><i><span class="gmail_default" style="font-family:verdana,sans-serif">></span>Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? </i><u style=""></u><u style=""></u></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif">No, the calculation didn’t get stopped <span class="gmail_default" style="font-family:verdana,sans-serif">by </span>Itself<span class="gmail_default" style="font-family:verdana,sans-serif">,</span> I stopped the calculation after seeing that error.</font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><i><font face="verdana, sans-serif"><br></font></i></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><i><span class="gmail_default" style="font-family:verdana,sans-serif">></span>In the latter case I would not worry about the warning, it’s just a waning. </i><u style=""></u><u style=""></u></font></span></p><p class="MsoNormal" style="word-spacing:1px"><font style="color:rgb(0,0,0)" face="verdana, sans-serif"><br></font></p><p class="MsoNormal" style="word-spacing:1px"><font style="color:rgb(0,0,0)" face="verdana, sans-serif">If this error won’t harm the results, can I move on to the next calculations such as scf, nscf, and etc.</font></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><i><span class="gmail_default" style="font-family:verdana,sans-serif">></span>In case it stops because too many eigenvalues have not converged, you have a very small threshold for the first iteration that may actually cause so many eigenvalues to fai to converge. </i></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><i><br></i></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><span class="gmail_default" style="font-family:verdana,sans-serif">Can you please tell me how do I increase the threshold for the iterations?</span><br></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><i><br></i></font></span></p><p class="MsoNormal" style="word-spacing:1px;color:rgb(49,49,49)"><span style="color:windowtext"><font face="verdana, sans-serif"><i><span class="gmail_default" style="font-family:verdana,sans-serif">></span>Are you restarting the calculation after a stop or what? </i><u style=""></u><u style=""></u></font></span></p><div dir="auto"><font face="verdana, sans-serif"><br></font></div><div dir="auto"><font face="verdana, sans-serif">No, I didn’t restart the calculation.</font></div></div></div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon 20 Jul 2020 at 2:21 p.m., Pietro Delugas <<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</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 lang="EN-US"><div><p class="MsoNormal"><span><span style="font-size:12pt">Hi <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt">Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt">In the latter case I would not worry about the warning, it’s just a waning. <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt">In case it stops because too many eigenvalues have not converged, you have a very small threshold for the first iteration that may actually cause so many eigenvalues to fai to converge. Are you restarting the calculation after a stop or what ? <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt">Pietro <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p></div></div><div lang="EN-US"><div><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p><div style="border-style:solid none none;border-top-width:1pt;padding:3pt 0in 0in;border-top-color:rgb(225,225,225)"><p class="MsoNormal" style="border:none;padding:0in"><b>From: </b><a href="mailto:vivekppn@gmail.com" target="_blank">Vivek Christhunathan</a><br><b>Sent: </b>Monday, July 20, 2020 10:43 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>[QE-users] c_bands: 2 eigenvalues not converged</p></div><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p><div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif">Hi Everyone,<u style="font-family:Verdana,sans-serif"></u><u style="font-family:Verdana,sans-serif"></u></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif"><u style="font-family:Verdana,sans-serif"></u> <u style="font-family:Verdana,sans-serif"></u></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif">Greetings!!!<u style="font-family:Verdana,sans-serif"></u><u style="font-family:Verdana,sans-serif"></u></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif"><u style="font-family:Verdana,sans-serif"></u> <u style="font-family:Verdana,sans-serif"></u></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif">I am trying to do DOS calculation for metals co-doped anatase TiO2 which consist of 48 atoms (2x2x1 supercell). I have successfully completed the calculations for pure anatase TiO2 such as vc-relax, scf, nscf, dos and band calculations. But when I tried to do the very first calculation such as vc-relax for co-doped anatase TiO2 by using the same input parameters/values (which I have used in pure TiO2), I have been facing with the following error message in my output file.<u style="font-family:Verdana,sans-serif"></u><u style="font-family:Verdana,sans-serif"></u></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif"><u style="font-family:Verdana,sans-serif"></u> <u style="font-family:Verdana,sans-serif"></u></span></p></div><div><p style="margin-right:0in;margin-bottom:6pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal"><span><span style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></span><span style="font-size:9pt;font-family:Helvetica,sans-serif">iteration #<span style="font-family:Helvetica,sans-serif"> </span>1 <span style="font-family:Helvetica,sans-serif"> </span>ecut=<span style="font-family:Helvetica,sans-serif"> </span>60.00 Ry <span style="font-family:Helvetica,sans-serif"> </span>beta= 0.30<u style="font-family:Helvetica,sans-serif"></u><u style="font-family:Helvetica,sans-serif"></u></span></p><p style="margin-right:0in;margin-bottom:6pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal"><span><span style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></span><span style="font-size:9pt;font-family:Helvetica,sans-serif">Davidson diagonalization with overlap<u style="font-family:Helvetica,sans-serif"></u><u style="font-family:Helvetica,sans-serif"></u></span></p><p style="margin-right:0in;margin-bottom:6pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal"><span><span style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></span><span style="font-size:9pt;font-family:Helvetica,sans-serif">c_bands:<span style="font-family:Helvetica,sans-serif"> </span>5 eigenvalues not converged<u style="font-family:Helvetica,sans-serif"></u><u style="font-family:Helvetica,sans-serif"></u></span></p><p style="margin-right:0in;margin-bottom:6pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal"><span><span style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></span><span style="font-size:9pt;font-family:Helvetica,sans-serif">c_bands:<span style="font-family:Helvetica,sans-serif"> </span>4 eigenvalues not converged<u style="font-family:Helvetica,sans-serif"></u><u style="font-family:Helvetica,sans-serif"></u></span></p><p style="margin-right:0in;margin-bottom:6pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal"><span><span style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></span><span style="font-size:9pt;font-family:Helvetica,sans-serif">c_bands:<span style="font-family:Helvetica,sans-serif"> </span>4 eigenvalues not converged<u style="font-family:Helvetica,sans-serif"></u><u style="font-family:Helvetica,sans-serif"></u></span></p><p style="margin-right:0in;margin-bottom:6pt;margin-left:0in;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal"><span><span style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></span><span style="font-size:9pt;font-family:Helvetica,sans-serif">ethr =<span style="font-family:Helvetica,sans-serif"> </span>1.00E-06,<span style="font-family:Helvetica,sans-serif"> </span>avg # of iterations = 22.2<u style="font-family:Helvetica,sans-serif"></u><u style="font-family:Helvetica,sans-serif"></u></span></p></div><div><div><div><div><div><div><div><div><div><div><p class="MsoNormal"><span style="font-size:12pt"><u></u> <u></u></span></p></div><div><p class="MsoNormal"><span style="font-size:12pt;font-family:Verdana,sans-serif">Usually,<span style="font-family:Verdana,sans-serif"> to rectify this kind of error we tune the input parameters/values [</span></span><span style="font-size:10.5pt;font-family:Arial,sans-serif;color:rgb(17,17,17)">by increasing the cut off (ecutwfc,</span><span><span style="font-size:10.5pt;font-family:Verdana,sans-serif;color:rgb(17,17,17)"> </span></span><span style="font-size:10.5pt;font-family:Arial,sans-serif;color:rgb(17,17,17)">ecutrho) and decreasing the conv_thr</span><span><span style="font-size:10.5pt;font-family:Verdana,sans-serif;color:rgb(17,17,17)">]</span></span><span style="font-size:12pt;font-family:Verdana,sans-serif">.<span style="font-family:Verdana,sans-serif"> Can you please help or suggest me any solution to rectify the error appears for the co-doping system without adjusting the input value because I am trying to compare the results of the co-doped system with the pure system. please find the attached files for the reference. </span></span></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal"><span><span style="font-family:Verdana,sans-serif">Your response is highly appreciated. </span></span></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal"><span><span style="font-family:Verdana,sans-serif">Thanks in advance.</span></span></p></div><div><p class="MsoNormal"><span style="font-size:12pt"><u></u> <u></u></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Kind Regards,</span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Vivek C</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">__________________________________</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Vivek Christhunathan</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">PhD researcher</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Mechanical Engineering</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">College of Engineering and Informatics</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Room 2053</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Alice Perry Engineering Building</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">National University of Ireland Galway</span><span style="color:black"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Ireland</span><span style="color:black"><u></u><u></u></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" style="font-family:Verdana,sans-serif" target="_blank">v.christhunathan1@nuigalway.ie</a></span><span style="color:black"><u></u><u></u></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Phone: +353 899811181, +91 9600752742</span><span style="color:black"><u></u><u></u></span></p></div></div></div></div></div></div></div></div></div></div></div><p class="MsoNormal" style="margin-bottom:12pt"><span style="font-size:12pt;color:black"><img border="0" width="183" height="56" style="width: 1.9062in; height: 0.5833in;" id="gmail-m_-25989014606639743m_8867700698729664489_x0000_i1025" src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"></span><span style="font-size:12pt;color:black"><u></u><u></u></span></p><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p></div></div><div lang="EN-US"><div></div></div>_______________________________________________<br>
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