<div dir="ltr"><div>Wait a minute: semi-empirical van der Walls corrections like Grimme's DFT+D also use the list of neighbors (see Modules/mm_dispersion.f90: it contains calls to rgen). Likely the error comes from there. Why are you using DFT+D? your system looks like a normal crystal, not a molecular crystal<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jul 8, 2015 at 4:35 PM, Ahmad.Ziaee <span dir="ltr"><<a href="mailto:Ahmad.Ziaee@ul.ie" target="_blank">Ahmad.Ziaee@ul.ie</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal">Hi QE users,<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I have a question about the system that I am optimizing with QE. My input file is like below:
<u></u><u></u></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&control<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">calculation = 'vc-relax',<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">title = 'sifsix-Cu',<u></u><u></u></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,<u></u><u></u></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,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">wfcdir = '/ichec/work/ulphy008c/quantum'<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&system<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ibrav = 0,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">nat = 28,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">input_dft = 'blyp'<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ntyp = 6,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ecutwfc = 33,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">vdw_corr = 'grimme-d2',<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">occupations = 'smearing',<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">degauss = 0.02,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">smearing = 'marzari-vanderbilt'<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&electrons<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">mixing_beta = 0.7,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">conv_thr = 1.0d-8<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&ions<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ion_dynamics = 'bfgs'<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">&cell<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">cell_dynamics = 'bfgs'<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">cell_factor = 1.49D0<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">/<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ATOMIC_SPECIES<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">ATOMIC_POSITIONS {angstrom}<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></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<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">K_POINTS {automatic}<u></u><u></u></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<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">CELL_PARAMETERS {angstrom}<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">6.9807 0 0<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">0 6.9807 0<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">0 0 7.5155<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><u></u> <u></u></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:
<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""> Error in routine rgen (31367):<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""> too many r-vectors<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console"">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Lucida Console""><u></u> <u></u></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.
<u></u><u></u></p>
<p class="MsoNormal" style="text-autospace:none">I would be grateful if you can help me in this regard.<u></u><u></u></p>
<p class="MsoNormal" style="text-autospace:none"><u></u> <u></u></p>
<p class="MsoNormal" style="text-autospace:none">Best regards,<u></u><u></u></p>
<p class="MsoNormal" style="text-autospace:none">Ahmad <span style="font-size:10.0pt;font-family:"Lucida Console"">
<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif">Postgraduate Researcher<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif">Materials and Surface Science Institute(MSSI)<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif">University of Limerick<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif">Limerick<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif">Ireland<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span style="font-family:"Calibri Light",sans-serif"><img src="cid:image001.jpg@01D0B993.A6A44960" alt="ATT00001" height="102" width="398"></span></i><i><span style="font-family:"Calibri Light",sans-serif"><u></u><u></u></span></i></p>
<p class="MsoNormal"><u></u> <u></u></p>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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