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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'>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. <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'>If it goes through you don’t need to increase the threshold. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Usually the threshold is so low only for restarts and calculation reading the starting potential from file. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>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. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>HTH<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 2:54 PM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">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=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></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'>Hi<span class=gmaildefault> Pietro</span>,</span><span style='color:#313131'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='color:#313131'><o:p> </o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='font-family:"Verdana",sans-serif'>Many thanks for your reply.</span><span style='color:#313131'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='color:#313131'><o:p> </o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span class=gmaildefault><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:#313131'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='color:#313131'><o:p> </o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='font-family:"Verdana",sans-serif'>No, the calculation didn’t get stopped <span class=gmaildefault>by </span>Itself<span class=gmaildefault>,</span> I stopped the calculation after seeing that error.</span><span style='color:#313131'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='color:#313131'><o:p> </o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span class=gmaildefault><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:#313131'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><o:p> </o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;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><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='color:#313131'><o:p> </o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span class=gmaildefault><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:#313131'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='color:#313131'><o:p> </o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span class=gmaildefault><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:#313131'><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span style='color:#313131'><o:p> </o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;word-spacing:1px'><span class=gmaildefault><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:#313131'><o:p></o:p></span></p><div><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></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:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in'><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'>Hi </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'>Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'>In the latter case I would not worry about the warning, it’s just a waning. </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'> </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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 ? </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'>Pietro </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'> </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'> </span></p><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'> </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'>Hi Everyone,</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'> </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'>Greetings!!!</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'> </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'>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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif'> </span><o:p></o:p></p></div><div><p style='mso-margin-top-alt:5.0pt;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> iteration # 1 ecut= 60.00 Ry beta= 0.30</span><o:p></o:p></p><p style='mso-margin-top-alt:5.0pt;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> Davidson diagonalization with overlap</span><o:p></o:p></p><p style='mso-margin-top-alt:5.0pt;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> c_bands: 5 eigenvalues not converged</span><o:p></o:p></p><p style='mso-margin-top-alt:5.0pt;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> c_bands: 4 eigenvalues not converged</span><o:p></o:p></p><p style='mso-margin-top-alt:5.0pt;margin-right:0in;margin-bottom:6.0pt;margin-left:13.5pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span style='font-size:9.0pt;font-family:"Helvetica",sans-serif'> c_bands: 4 eigenvalues not converged</span><o:p></o:p></p><p style='margin-bottom:6.0pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal'><span style='font-size:9.0pt;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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'> </span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt;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:#111111'>by increasing the cut off (ecutwfc,</span><span style='font-size:10.5pt;font-family:"Verdana",sans-serif;color:#111111'> </span><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:#111111'>ecutrho) and decreasing the conv_thr</span><span style='font-size:10.5pt;font-family:"Verdana",sans-serif;color:#111111'>]</span><span style='font-size:12.0pt;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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif'>Your response is highly appreciated. </span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif'>Thanks in advance.</span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'> </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'>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></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'> </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></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></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></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></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></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></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Verdana",sans-serif;color:black'>Alice Perry Engineering Building</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'>National University of Ireland Galway</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'>Ireland</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'>E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></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'>Phone: +353 899811181, +91 9600752742</span></p></div></div></div></div></div></div></div></div></div></div></div><p class=MsoNormal style='mso-margin-top-alt:auto;margin-bottom:12.0pt'><span style='font-size:12.0pt;color:black'><img border=0 width=183 height=56 style='width:1.9062in;height:.5833in' id="_x0000_i1025" src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:12.0pt'> </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=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>