<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif">Pietro, thanks a lot for your answers. I will try them and let you know the result.</div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent;color:rgb(0,0,0);font-family:"times new roman",serif"><br></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)">Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Room 2053</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">National University of Ireland Galway</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Ireland</font></span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 20, 2020 at 6:43 PM Pietro Delugas <<a href="mailto:pdelugas@sissa.it">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 class="gmail-m_5768513699456543431WordSection1"><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt">If it doesn’t stop keep it going and if it finishes regularly you can use the results for the next calculations in your workflow. <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt">If it goes through you don’t need to increase the threshold. <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt">Usually the threshold is so low only for restarts and calculation reading the starting potential from file. <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt">If the threshold is an issue you can specify the starting threshold with the diago_thr_init entry in the &electrons namelist. But do this only if it is necessary. <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt">HTH<u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt">Pietro <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><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><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(225,225,225);padding:3pt 0in 0in"><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 2:54 PM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>Re: [QE-users] c_bands: 2 eigenvalues not converged</p></div><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><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<span class="gmail-m_5768513699456543431gmaildefault"> Pietro</span>,</span><span style="color:rgb(49,49,49)"><u></u><u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span style="font-family:Verdana,sans-serif">Many thanks for your reply.</span><span style="color:rgb(49,49,49)"><u></u><u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span class="gmail-m_5768513699456543431gmaildefault"><i><span style="font-family:Verdana,sans-serif">></span></i></span><i><span style="font-family:Verdana,sans-serif">Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? </span></i><span style="color:rgb(49,49,49)"><u></u><u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span style="font-family:Verdana,sans-serif">No, the calculation didn’t get stopped <span class="gmail-m_5768513699456543431gmaildefault">by </span>Itself<span class="gmail-m_5768513699456543431gmaildefault">,</span> I stopped the calculation after seeing that error.</span><span style="color:rgb(49,49,49)"><u></u><u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span class="gmail-m_5768513699456543431gmaildefault"><i><span style="font-family:Verdana,sans-serif">></span></i></span><i><span style="font-family:Verdana,sans-serif">In the latter case I would not worry about the warning, it’s just a waning. </span></i><span style="color:rgb(49,49,49)"><u></u><u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><u></u> <u></u></p><p class="MsoNormal" style="word-spacing:1px"><span style="font-family:Verdana,sans-serif;color:black">If this error won’t harm the results, can I move on to the next calculations such as scf, nscf, and etc.</span><u></u><u></u></p><p class="MsoNormal" style="word-spacing:1px"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span class="gmail-m_5768513699456543431gmaildefault"><i><span style="font-family:Verdana,sans-serif">></span></i></span><i><span style="font-family:Verdana,sans-serif">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. </span></i><span style="color:rgb(49,49,49)"><u></u><u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span class="gmail-m_5768513699456543431gmaildefault"><span style="font-family:Verdana,sans-serif">Can you please tell me how do I increase the threshold for the iterations?</span></span><span style="color:rgb(49,49,49)"><u></u><u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p><p class="MsoNormal" style="word-spacing:1px"><span class="gmail-m_5768513699456543431gmaildefault"><i><span style="font-family:Verdana,sans-serif">></span></i></span><i><span style="font-family:Verdana,sans-serif">Are you restarting the calculation after a stop or what? </span></i><span style="color:rgb(49,49,49)"><u></u><u></u></span></p><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif">No, I didn’t restart the calculation.</span></p></div></div></div><div><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal">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:</p></div><blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0in 0in 0in 6pt;margin-left:4.8pt;margin-right:0in"><div><div><p class="MsoNormal"><span style="font-size:12pt">Hi </span></p><p class="MsoNormal"><span style="font-size:12pt">Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? </span></p><p class="MsoNormal"><span style="font-size:12pt">In the latter case I would not worry about the warning, it’s just a waning. </span></p><p class="MsoNormal"><span style="font-size:12pt"> </span></p><p class="MsoNormal"><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 ? </span></p><p class="MsoNormal"><span style="font-size:12pt">Pietro </span></p><p class="MsoNormal"><span style="font-size:12pt"> </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><div><p class="MsoNormal"><span style="font-size:12pt"> </span></p><div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(225,225,225);padding:3pt 0in 0in"><p class="MsoNormal"><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 style="font-size:12pt"> </span></p><div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif">Hi Everyone,</span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif"> </span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif">Greetings!!!</span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif"> </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.</span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif"> </span><u></u><u></u></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 style="font-size:9pt;font-family:Helvetica,sans-serif"> iteration # 1 ecut= 60.00 Ry beta= 0.30</span><u></u><u></u></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 style="font-size:9pt;font-family:Helvetica,sans-serif"> Davidson diagonalization with overlap</span><u></u><u></u></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 style="font-size:9pt;font-family:Helvetica,sans-serif"> c_bands: 5 eigenvalues not converged</span><u></u><u></u></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 style="font-size:9pt;font-family:Helvetica,sans-serif"> c_bands: 4 eigenvalues not converged</span><u></u><u></u></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 style="font-size:9pt;font-family:Helvetica,sans-serif"> c_bands: 4 eigenvalues not converged</span><u></u><u></u></p><p style="margin-bottom:6pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal"><span style="font-size:9pt;font-family:Helvetica,sans-serif"> ethr = 1.00E-06, avg # of iterations = 22.2</span></p></div><div><div><div><div><div><div><div><div><div><div><p class="MsoNormal"><span style="font-size:12pt"> </span></p></div><div><p class="MsoNormal"><span style="font-size:12pt;font-family:Verdana,sans-serif">Usually, to rectify this kind of error we tune the input parameters/values [</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 style="font-size:10.5pt;font-family:Verdana,sans-serif;color:rgb(17,17,17)"> </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 style="font-size:10.5pt;font-family:Verdana,sans-serif;color:rgb(17,17,17)">]</span><span style="font-size:12pt;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></p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif">Your response is highly appreciated. </span></p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif">Thanks in advance.</span></p></div><div><p class="MsoNormal"><span style="font-size:12pt"> </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></p><p class="MsoNormal"><span style="color:black"> </span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">__________________________________</span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Vivek Christhunathan</span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">PhD researcher</span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Mechanical Engineering</span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">College of Engineering and Informatics</span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Room 2053</span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Alice Perry Engineering Building</span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">National University of Ireland Galway</span></p><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Ireland</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" target="_blank">v.christhunathan1@nuigalway.ie</a></span></p></div><div><p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Phone: +353 899811181, +91 9600752742</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_5768513699456543431_x0000_i1025" src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"></span></p><p class="MsoNormal"><span style="font-size:12pt"> </span></p></div></div></blockquote></div></div><p class="MsoNormal" style="margin-left:4.8pt">_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p class="MsoNormal"><span class="gmail-m_5768513699456543431DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p></div></div>_______________________________________________<br>
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