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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Hi <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>In the latter case I would not worry about the warning, it’s just a waning. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>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 ? <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Pietro <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:vivekppn@gmail.com">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">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>[QE-users] c_bands: 2 eigenvalues not converged</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><div><p class=MsoNormal><span style='font-family:"Verdana",sans-serif'>Hi Everyone,<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-family:"Verdana",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-family:"Verdana",sans-serif'>Greetings!!!<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-family:"Verdana",sans-serif'><o:p> </o:p></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.<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-family:"Verdana",sans-serif'><o:p> </o:p></span></p></div><div><p class=gmail-p1 style='mso-margin-top-alt:0in;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span class=gmail-apple-converted-space><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> </span></span><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'>iteration #<span class=gmail-apple-converted-space> </span>1 <span class=gmail-apple-converted-space> </span>ecut=<span class=gmail-apple-converted-space> </span>60.00 Ry <span class=gmail-apple-converted-space> </span>beta= 0.30<o:p></o:p></span></p><p class=gmail-p1 style='mso-margin-top-alt:0in;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span class=gmail-apple-converted-space><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> </span></span><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'>Davidson diagonalization with overlap<o:p></o:p></span></p><p class=gmail-p1 style='mso-margin-top-alt:0in;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span class=gmail-apple-converted-space><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> </span></span><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'>c_bands:<span class=gmail-apple-converted-space> </span>5 eigenvalues not converged<o:p></o:p></span></p><p class=gmail-p1 style='mso-margin-top-alt:0in;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span class=gmail-apple-converted-space><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> </span></span><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'>c_bands:<span class=gmail-apple-converted-space> </span>4 eigenvalues not converged<o:p></o:p></span></p><p class=gmail-p1 style='mso-margin-top-alt:0in;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span class=gmail-apple-converted-space><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> </span></span><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'>c_bands:<span class=gmail-apple-converted-space> </span>4 eigenvalues not converged<o:p></o:p></span></p><p class=gmail-p2 style='mso-margin-top-alt:0in;margin-right:0in;margin-bottom:6.0pt;margin-left:0in;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span class=gmail-apple-converted-space><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> </span></span><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'>ethr =<span class=gmail-apple-converted-space> </span>1.00E-06,<span class=gmail-apple-converted-space> </span>avg # of iterations = 22.2<o:p></o:p></span></p></div><div><div><div><div><div><div><div><div><div><div><p class=MsoNormal><span style='font-size:12.0pt'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:12.0pt;font-family:"Verdana",sans-serif'>Usually,<span class=gmaildefault> 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:#111111'>by increasing the cut off (ecutwfc,</span><span class=gmaildefault><span style='font-size:10.5pt;font-family:"Verdana",sans-serif;color:#111111'> </span></span><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:#111111'>ecutrho) and decreasing the conv_thr</span><span class=gmaildefault><span style='font-size:10.5pt;font-family:"Verdana",sans-serif;color:#111111'>]</span></span><span style='font-size:12.0pt;font-family:"Verdana",sans-serif'>.<span class=gmaildefault> 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><o:p> </o:p></p></div><div><p class=MsoNormal><span class=gmaildefault><span style='font-family:"Verdana",sans-serif'>Your response is highly appreciated. </span></span></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal><span class=gmaildefault><span style='font-family:"Verdana",sans-serif'>Thanks in advance.</span></span></p></div><div><p class=MsoNormal><span style='font-size:12.0pt'><o:p> </o:p></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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif;color:black'>Vivek C</span><span style='color:black'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'><o:p> </o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif;color:black'>__________________________________</span><span style='color:black'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif;color:black'>Vivek Christhunathan</span><span style='color:black'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif;color:black'>PhD researcher</span><span style='color:black'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif;color:black'>Mechanical Engineering</span><span style='color:black'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif;color:black'>College of Engineering and Informatics</span><span style='color:black'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif;color:black'>Room 2053</span><span style='color:black'><o:p></o:p></span></p><p class=MsoNormal 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