<div dir="ltr"><div>Thank you very much Dr. Lorenzo Paulatto for your response. The nscf process goes well after setting diago_thr_init to 1e-7, but when only using <b>'ppcg'</b> diagonalization, the process also goes well. Now, should I only change the diagonalization? <br></div><div><br></div><div>Regards,</div><div>Reem<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 9, 2021 at 3:26 AM Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@sorbonne-universite.fr">lorenzo.paulatto@sorbonne-universite.fr</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>In versions of QE before 6.7 the thereshold for diagonalization of nscf calculations can be too tight. Try to set it by hand by setting diago_thr_init t osome reasonable value, like 1e-7. Also, don't use 'cg' diagonalization unless energy is free in your country (you can try new algorithms like ppcg if you want, may be faster for nscf).</div><br><div>regards</div><br><div><u></u>Dr. Lorenzo Paulatto<br>IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>phone: +33 (0)1 442 79822 / skype: paulatz<br><a href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a> - <a href="http://sf.net/p/d3q" target="_blank">http://sf.net/p/d3q</a><br>23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<u></u></div><div>On Feb 8 2021, at 10:48 pm, Reem Abdel-Kader Ibrahim <<a href="mailto:rai11@fayoum.edu.eg" target="_blank">rai11@fayoum.edu.eg</a>> wrote:</div><blockquote><div><div>Dear users,</div><div><div>I am working on doping graphene nanomesh with scandium. I did scf calculation and it did well. Then I ran nscf, but always got an error message: "<strong>Too many bands are not converged</strong>". I have tried to increase <strong>ecutwfc</strong> from 45 to 80 , but got the same error. Also, I have tried to decrease <strong>conv_thr</strong> to 1.0e-9, but the same error. However, I was working with the graphene nanomesh without Sc atom, and the scf and nscf calculations were doing well.</div></div><div><br></div><div><div>The input files are following:</div><div><a href="http://scf.in" title="http://scf.in" target="_blank">scf.in</a>:</div></div><div><div>&CONTROL</div><div> calculation = 'scf' ,</div><div> restart_mode = 'from_scratch' ,</div><div> pseudo_dir = '/psudo' ,</div><div> outdir = '/tmp',</div><div> prefix= '<a href="http://gn.sc" title="http://gn.sc" target="_blank">gn.sc</a>',</div><div> tstress = .true. ,</div><div> tprnfor = .true. ,</div><div> forc_conv_thr = 1.00e-03,</div><div> wf_collect=.true.,</div><div> nstep = 200,</div><div> max_seconds = 65000 ,</div><div> </div><div> verbosity = 'high' ,</div><br><div>/</div><div>&SYSTEM</div><div> ibrav = 0,</div><div> celldm(1) = 27.89615,</div><div> nat = 72,</div><div> ntyp = 3,</div><div> nspin=2,</div><div> starting_magnetization(1)= 0.5,</div><div> </div><div> ecutwfc = 60.0 ,</div><div> ecutrho = 600.0 ,</div><div> nbnd = 280,</div><div> occupations = 'smearing' ,</div><div> degauss = 0.002 ,</div><div> smearing = 'fermi-dirac' ,</div><div>/</div><div>&ELECTRONS</div><div> conv_thr = 1.0e-8 ,</div><div> mixing_mode = 'local-TF' ,</div><div> mixing_beta = 0.2 ,</div><div> diagonalization = 'david' ,</div><br><div>/</div><div>&IONS</div><div> ion_dynamics = 'damp',</div><div> pot_extrapolation = 'second_order',</div><div> wfc_extrapolation = 'second_order', </div><br><div>/</div><div>CELL_PARAMETERS</div><div> 0.8660254037844386 -0.5 0.000000000</div><div> 0.8660254037844386 0.5 0.000000000</div><div> 0.000000000 0.000000000 1.05</div><br><div>ATOMIC_SPECIES</div><div> Sc 44.955912 Sc.pbe-spn-rrkjus_psl.1.0.0.UPF </div><div> C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF</div><div> H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF</div><div> </div><div>ATOMIC_POSITIONS (angstrom)</div><div>Sc 0.075617968 0.289821895 0.000000000</div><div>C 1.841864350 -0.074257015 0.000000000</div><div>C 2.250599961 -1.349110971 0.000000000</div><div>C 2.237722708 1.230253072 0.000000000</div><div>C 3.644501279 -1.310104833 0.000000000</div><div>C 3.654938628 1.234205490 0.000000000</div><div>C 4.292823115 -2.522125909 0.000000000</div><div>C 4.298370551 -0.036748469 0.000000000</div><div>C 4.352481848 2.435357814 0.000000000</div><div>C 5.666428775 -2.501473702 0.000000000</div><div>C 5.678351741 -0.026836419 0.000000000</div><div>C 5.744806594 2.446140468 0.000000000</div><div>C 6.284959790 -3.754026165 0.000000000</div><div>C 6.337305147 -1.264814968 0.000000000</div><div>C 6.373876062 1.200778014 0.000000000</div><div>C 6.444521895 3.681593179 0.000000000</div><div>C 7.641960373 -3.764685380 0.000000000</div><div>C 7.705064112 -1.376983277 0.000000000</div><div>C 7.743671548 1.302833282 0.000000000</div><div>C 7.842694656 3.716345229 0.000000000</div><div>C 8.399892462 -4.905935272 0.000000000</div><div>C 8.259090301 -2.562973836 0.000000000</div><div>C 8.418611467 2.442431045 0.000000000</div><div>C 8.502099913 4.963849208 0.000000000</div><div>C 9.787113573 -4.746312031 0.000000000</div><div>C 9.900308327 5.039375902 0.000000000</div><div>C 10.504273974 -5.938831678 0.000000000</div><div>C 10.626663250 -3.602955133 0.000000000</div><div>C 10.639641789 3.891306250 0.000000000</div><div>C 10.653815005 6.207682579 0.000000000</div><div>C 11.807843603 -5.601366538 0.000000000</div><div>C 12.026935106 5.950104801 0.000000000</div><div>C 11.974061635 -3.492126259 0.000000000</div><div>C 11.955901485 3.683070230 0.000000000</div><div>C 12.776605263 -4.653156326 0.000000000</div><div>C 12.791049186 4.804715812 0.000000000</div><div>C 14.253877780 -4.929524766 0.000000000</div><div>C 14.439416299 -2.565560929 0.000000000</div><div>C 14.352077852 2.473824980 0.000000000</div><div>C 14.247549453 4.868093756 0.000000000</div><div>C 15.051611979 -3.787191507 0.000000000</div><div>C 14.980878190 3.693850665 0.000000000</div><div>C 15.063066205 -1.404019808 0.000000000</div><div>C 14.957437538 1.296267303 0.000000000</div><div>C 16.443735927 -3.737300312 0.000000000</div><div>C 16.436049694 -1.289010591 0.000000000</div><div>C 16.346270483 1.168826636 0.000000000</div><div>C 16.371457768 3.645270147 0.000000000</div><div>C 17.126378915 -2.504168042 0.000000000</div><div>C 17.081809145 -0.041251226 0.000000000</div><div>C 17.022902888 2.396219081 0.000000000</div><div>C 18.530591563 -2.476222874 0.000000000</div><div>C 18.419565958 2.392848872 0.000000000</div><div>C 18.473973168 -0.026645424 0.000000000</div><div>C 19.193815533 -1.239724815 0.000000000</div><div>C 19.157362299 1.203025712 0.000000000</div><div>C 20.603612002 -1.210523499 0.000000000</div><div>C 20.570744041 1.229762388 0.000000000</div><div>C 21.324504163 0.026242481 0.000000000</div><div>C 22.724016305 0.100687092 0.000000000</div><div>H 12.169490038 -2.430178108 0.000000000</div><div>H 13.414233784 -2.458009102 0.000000000</div><div>H 13.317389513 2.376349652 0.000000000</div><div>H 9.271593348 -2.478217927 0.000000000</div><div>H 14.368433407 -0.627056947 0.000000000</div><div>H 14.197939450 0.566359179 0.000000000</div><div>H 10.401649916 -2.568600783 0.000000000</div><div>H 8.467678881 -0.659843339 0.000000000</div><div>H 8.437925451 0.526289432 0.000000000</div><div>H 9.420142990 2.103789638 0.000000000</div><div>H 10.160696653 2.984838860 0.000000000</div><div>H 12.093674315 2.619954299 0.000000000</div><div>K_POINTS automatic </div><div> 12 12 1 0 0 0</div></div><div><br></div><div><a href="http://nscf.in" title="http://nscf.in" target="_blank">nscf.in</a></div><div><div>&CONTROL</div><div> calculation = 'nscf' ,</div><div> restart_mode = 'from_scratch' ,</div><div> pseudo_dir = '/psudo' ,</div><div> outdir = '/tmp',</div><div> prefix= '<a href="http://gn.sc" title="http://gn.sc" target="_blank">gn.sc</a>',</div><div> tstress = .true. ,</div><div> tprnfor = .true. ,</div><div> forc_conv_thr = 1.00e-03,</div><div> wf_collect=.true.,</div><div> nstep = 200,</div><div> max_seconds = 65000 ,</div><div> disk_io = 'high' ,</div><div> verbosity = 'high' ,</div><br><div>/</div><div>&SYSTEM</div><div> ibrav = 0,</div><div> celldm(1) = 27.89615,</div><div> nat = 72,</div><div> ntyp = 3,</div><div> nspin=2,</div><div> starting_magnetization(1)= 0.5,</div><div> </div><div> ecutwfc = 60.0 ,</div><div> ecutrho = 600.0 ,</div><div> nbnd = 300,</div><div> occupations = 'tetrahedra' ,</div><div> </div><div> </div><div>/</div><div>&ELECTRONS</div><div> conv_thr = 1.0e-8 ,</div><div> mixing_mode = 'local-TF' ,</div><div> mixing_beta = 0.2 ,</div><div> diagonalization = 'cg' ,</div><br><div>/</div><div>&IONS</div><div> ion_dynamics = 'damp',</div><div> pot_extrapolation = 'second_order',</div><div> wfc_extrapolation = 'second_order', </div><br><div>/</div><div>CELL_PARAMETERS</div><div> 0.8660254037844386 -0.5 0.000000000</div><div> 0.8660254037844386 0.5 0.000000000</div><div> 0.000000000 0.000000000 1.05</div><br><div>ATOMIC_SPECIES</div><div> Sc 44.955912 Sc.pbe-spn-rrkjus_psl.1.0.0.UPF </div><div> C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF</div><div> H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF</div><div> </div><div>ATOMIC_POSITIONS (angstrom)</div><div>Sc 0.075617968 0.289821895 0.000000000</div><div>C 1.841864350 -0.074257015 0.000000000</div><div>C 2.250599961 -1.349110971 0.000000000</div><div>C 2.237722708 1.230253072 0.000000000</div><div>C 3.644501279 -1.310104833 0.000000000</div><div>C 3.654938628 1.234205490 0.000000000</div><div>C 4.292823115 -2.522125909 0.000000000</div><div>C 4.298370551 -0.036748469 0.000000000</div><div>C 4.352481848 2.435357814 0.000000000</div><div>C 5.666428775 -2.501473702 0.000000000</div><div>C 5.678351741 -0.026836419 0.000000000</div><div>C 5.744806594 2.446140468 0.000000000</div><div>C 6.284959790 -3.754026165 0.000000000</div><div>C 6.337305147 -1.264814968 0.000000000</div><div>C 6.373876062 1.200778014 0.000000000</div><div>C 6.444521895 3.681593179 0.000000000</div><div>C 7.641960373 -3.764685380 0.000000000</div><div>C 7.705064112 -1.376983277 0.000000000</div><div>C 7.743671548 1.302833282 0.000000000</div><div>C 7.842694656 3.716345229 0.000000000</div><div>C 8.399892462 -4.905935272 0.000000000</div><div>C 8.259090301 -2.562973836 0.000000000</div><div>C 8.418611467 2.442431045 0.000000000</div><div>C 8.502099913 4.963849208 0.000000000</div><div>C 9.787113573 -4.746312031 0.000000000</div><div>C 9.900308327 5.039375902 0.000000000</div><div>C 10.504273974 -5.938831678 0.000000000</div><div>C 10.626663250 -3.602955133 0.000000000</div><div>C 10.639641789 3.891306250 0.000000000</div><div>C 10.653815005 6.207682579 0.000000000</div><div>C 11.807843603 -5.601366538 0.000000000</div><div>C 12.026935106 5.950104801 0.000000000</div><div>C 11.974061635 -3.492126259 0.000000000</div><div>C 11.955901485 3.683070230 0.000000000</div><div>C 12.776605263 -4.653156326 0.000000000</div><div>C 12.791049186 4.804715812 0.000000000</div><div>C 14.253877780 -4.929524766 0.000000000</div><div>C 14.439416299 -2.565560929 0.000000000</div><div>C 14.352077852 2.473824980 0.000000000</div><div>C 14.247549453 4.868093756 0.000000000</div><div>C 15.051611979 -3.787191507 0.000000000</div><div>C 14.980878190 3.693850665 0.000000000</div><div>C 15.063066205 -1.404019808 0.000000000</div><div>C 14.957437538 1.296267303 0.000000000</div><div>C 16.443735927 -3.737300312 0.000000000</div><div>C 16.436049694 -1.289010591 0.000000000</div><div>C 16.346270483 1.168826636 0.000000000</div><div>C 16.371457768 3.645270147 0.000000000</div><div>C 17.126378915 -2.504168042 0.000000000</div><div>C 17.081809145 -0.041251226 0.000000000</div><div>C 17.022902888 2.396219081 0.000000000</div><div>C 18.530591563 -2.476222874 0.000000000</div><div>C 18.419565958 2.392848872 0.000000000</div><div>C 18.473973168 -0.026645424 0.000000000</div><div>C 19.193815533 -1.239724815 0.000000000</div><div>C 19.157362299 1.203025712 0.000000000</div><div>C 20.603612002 -1.210523499 0.000000000</div><div>C 20.570744041 1.229762388 0.000000000</div><div>C 21.324504163 0.026242481 0.000000000</div><div>C 22.724016305 0.100687092 0.000000000</div><div>H 12.169490038 -2.430178108 0.000000000</div><div>H 13.414233784 -2.458009102 0.000000000</div><div>H 13.317389513 2.376349652 0.000000000</div><div>H 9.271593348 -2.478217927 0.000000000</div><div>H 14.368433407 -0.627056947 0.000000000</div><div>H 14.197939450 0.566359179 0.000000000</div><div>H 10.401649916 -2.568600783 0.000000000</div><div>H 8.467678881 -0.659843339 0.000000000</div><div>H 8.437925451 0.526289432 0.000000000</div><div>H 9.420142990 2.103789638 0.000000000</div><div>H 10.160696653 2.984838860 0.000000000</div><div>H 12.093674315 2.619954299 0.000000000</div><div>K_POINTS automatic </div><div> 24 24 1 0 0 0 </div></div><div><br></div><div><div>,can anyone help me with this issue?</div></div><div><br></div><div><div>Regards,</div></div><div><div>Reem</div></div><div><br></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote>_______________________________________________<br>
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