<div dir="ltr"><div>Dear Xue,<br><br></div>Do you really need this high cutoff as pointed out by Jia? Just a side note: I think starting with 'atomic + random' is a better choice rather than just 'atomic'.<br>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, May 16, 2013 at 2:34 AM, Jia Chen <span dir="ltr"><<a href="mailto:jiachenchem@gmail.com" target="_blank">jiachenchem@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<div><br></div><div>1000 states with 100Ry as cutoff. I guess you really need to wait for a while... </div>
</div><div class="gmail_extra"><br><br><div class="gmail_quote"><div><div class="h5">On Wed, May 15, 2013 at 7:28 PM, Yong Xue <span dir="ltr"><<a href="mailto:yongx837@gmail.com" target="_blank">yongx837@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div>Dear All</div><div>I am doing a relax calculation for a system composed of Na, Si, and O. However, the calculations stops printing any results though it is still in running.</div>
<div> </div><div>The last line in the output file:<br clear="all">
<br> starting charge <a href="tel:886.76971" value="+4588676971" target="_blank">886.76971</a>, renormalised to 1024.00000<br> Starting wfc are 1232 atomic wfcs</div><div> </div><div>here is my input:</div><span lang="EN-CA"><p>
&CONTROL</p><div>
</div><p> calculation = 'relax' </p><div>
</div><p> restart_mode = 'from_scratch'</p><div>
</div><p> pseudo_dir = './'</p><div>
</div><p> outdir = './scratch/' </p><div>
</div><p> prefix = 'Na4SiO4-300k_glass'</p><div>
</div><p> etot_conv_thr = 1e-5</p><div>
</div><p> forc_conv_thr = 1e-3</p><div>
</div><p> tstress = .true.</p><div>
</div><p> tprnfor = .true. </p><div>
</div><p> /</p><div>
</div><p> &SYSTEM</p><div>
</div><p> ibrav = 0</p><div>
</div><p> celldm(1) = 1.889</p><div>
</div><p> nat = 144</p><div>
</div><p> ntyp = 3</p><div>
</div><p> ecutwfc = 100 </p><div>
</div><p> nosym = .false. </p><div>
</div><p> /</p><div>
</div><p> &electrons</p><div>
</div><p> electron_maxstep = 200</p><div>
</div><p> diagonalization='david' </p><div>
</div><p> startingpot = 'atomic'</p><div>
</div><p> startingwfc = 'atomic'</p><div>
</div><p> mixing_mode = 'plain'</p><div>
</div><p> conv_thr = 1.0d-8</p><div>
</div><p> /</p><div>
</div><p> &IONS </p><div>
</div><p> ion_dynamics = 'bfgs'</p><div>
</div><p> pot_extrapolation = 'atomic'</p><div>
</div><p> wfc_extrapolation = 'none' </p><div>
</div><p> /</p><div>
</div><p>ATOMIC_SPECIES</p><div>
</div></span><div></div><p><font size="1"> </font><font face="Courier New" size="1"><font face="Courier New" size="1"> </font></font><font size="1">O 15.9994 O.pbe-tm-gipaw.UPF </font></p><div></div><font size="1"><div>
</div><p> Na 28.086 Na_hard_pbe-<a href="tel:20090916" value="+4520090916" target="_blank">20090916</a>.UPF</p><div>
</div><p> Si 28.086 Si.pbe-tm-gipaw.UPF</p><div>
</div><p>CELL_PARAMETERS (alat) </p><div>
</div><p> 8.997127919581955 -6.324877651395790 -0.850851588232427</p><div>
</div><p> 0.000000000000000 12.030047148094420 -3.025645546360610</p><div>
</div><p> 0.000000000000000 0.000000000000000 16.843099594116211</p><div>
</div><p>ATOMIC_POSITIONS (crystal)</p><div></div></font><div>thanks</div><span><font color="#888888"><div> </div><div>Xue<br>-- <br></div><div>Ms. Xue Yong(雍雪)<br>Department of Physics and Engineering Physics<br>
University of Saskatchewan<br>116 Science Place<br>
Saskatoon, SK S7N 5E2<br>Canada</div><div>Tel: <a href="tel:%2B1%20306%20261%202369" value="+13062612369" target="_blank">+1 306 261 2369</a></div>
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<br clear="all"><div><br></div>-- <br><div dir="ltr">Jia Chen<br><div>Graduate student of Department of Chemistry, Princeton University</div>
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