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<p class="MsoNormal">Hi QE users,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have a question about the system that I am optimizing with QE. My input file is like below:
<o:p></o:p></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&control<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">calculation = 'vc-relax',<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">title = 'sifsix-Cu',<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">etot_conv_thr = 1.0d-6,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">forc_conv_thr = 1.0d-4,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">wfcdir = '/ichec/work/ulphy008c/quantum'<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&system<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ibrav = 0,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">nat = 28,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">input_dft = 'blyp'<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ntyp = 6,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ecutwfc = 33,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">vdw_corr = 'grimme-d2',<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">occupations = 'smearing',<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">degauss = 0.02,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">smearing = 'marzari-vanderbilt'<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&electrons<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">mixing_beta = 0.7,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">conv_thr = 1.0d-8<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&ions<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ion_dynamics = 'bfgs'<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&cell<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">cell_dynamics = 'bfgs'<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">cell_factor = 1.49D0<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">Si 28.085 Si.blyp-hgh.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">Ni 58.6934 Ni.blyp-sp-hgh.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">F 18.998 F.blyp-hgh.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 12.0 C.blyp-hgh.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 1.008 H.blyp-hgh.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">N 14.007 N.blyp-hgh.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ATOMIC_POSITIONS {angstrom}<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">Si 3.490350000 3.490350000 0.000000000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">F 3.490350000 3.490350000 1.734817499<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">F 2.186000836 2.186000836 0.000000000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">Ni 3.490350000 3.490350000 3.757750000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">N 3.490350000 1.537364684 3.757750000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 3.490350000 0.711460795 4.908853671<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 3.490350000 1.188651389 5.899570829<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">F 3.490350000 3.490350000 5.780682511<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">F 4.794699164 2.186000836 -0.000000000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">F 4.794699164 4.794699164 0.000000000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">F 2.186000836 4.794699164 -0.000000000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">N 5.443335316 3.490350000 3.757750000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">N 3.490350000 5.443335316 3.757750000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">N 1.537364684 3.490350000 3.757750000<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 6.269239205 3.490350000 4.908853671<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 3.490350000 6.269239205 4.908853671<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 0.711460795 3.490350000 4.908853671<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 3.490350000 6.269239205 2.606646329<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 0.711460795 3.490350000 2.606646329<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 3.490350000 0.711460795 2.606646329<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">C 6.269239205 3.490350000 2.606646329<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 5.792048611 3.490350000 5.899570829<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 3.490350000 5.792048611 5.899570829<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 1.188651389 3.490350000 5.899570829<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 3.490350000 5.792048611 1.615929161<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 1.188651389 3.490350000 1.615929161<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 3.490350000 1.188651389 1.615929161<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">H 5.792048611 3.490350000 1.615929161<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">K_POINTS {automatic}<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">6 6 6 1 1 1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">CELL_PARAMETERS {angstrom}<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">6.9807 0 0<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">0 6.9807 0<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">0 0 7.5155<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">I have optimized with rigid cell parameters at first and then I wanted to let the cell to relax but after some scf step I receive the below error:
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""> Error in routine rgen (31367):<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""> too many r-vectors<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">I have change the
</span>mxr value to 100 but it has not resolved the problem. I had no problem in relaxing the structure with fixed cell parameters but I have this error in cell relaxation stage.
<o:p></o:p></p>
<p class="MsoNormal" style="text-autospace:none">I would be grateful if you can help me in this regard.<o:p></o:p></p>
<p class="MsoNormal" style="text-autospace:none"><o:p> </o:p></p>
<p class="MsoNormal" style="text-autospace:none">Best regards,<o:p></o:p></p>
<p class="MsoNormal" style="text-autospace:none">Ahmad <span style="font-size:10.0pt;font-family:"Lucida Console"">
<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif;mso-fareast-language:EN-IE">Postgraduate Researcher<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif;mso-fareast-language:EN-IE">Materials and Surface Science Institute(MSSI)<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif;mso-fareast-language:EN-IE">University of Limerick<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif;mso-fareast-language:EN-IE">Limerick<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif;mso-fareast-language:EN-IE">Ireland<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif;mso-fareast-language:EN-IE"><img width="398" height="102" id="Picture_x0020_1" src="cid:image001.jpg@01D0B993.A6A44960" alt="ATT00001"></span></i><i><span style="font-family:"Calibri Light",sans-serif;mso-fareast-language:EN-IE"><o:p></o:p></span></i></p>
<p class="MsoNormal"><o:p> </o:p></p>
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