<div dir="ltr">Dear <span style="font-size:12.8px;white-space:nowrap">Naiwrit Karmodak,</span><div><span style="font-size:12.8px;white-space:nowrap"><br></span></div><div><span style="font-size:12.8px;white-space:nowrap">For these structure type, such as slab or tube, </span><span style="font-size:12.8px"> mixing_mode 'plain' is not suitable. Please use 'LOCAL-TF' instead of 'Plain' Also decreasing degauss(0.001) effect the converge in a good way and for better results , the value of </span><span style="font-size:12.8px">conv_thr can be taken 1.0D-8 or less, </span></div><div><br></div><div><span style="font-size:12.8px">kind regards</span><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-16 6:16 GMT+03:00 Naiwrit Karmodak <span dir="ltr"><<a href="mailto:knaiwrit@gmail.com" target="_blank">knaiwrit@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span style="font-size:12.8px">Hi,</span><div style="font-size:12.8px">I was trying to relax a nanotube in quantum espresso. But during optimization the structure is breaking down and unable to converge. I am giving the input file </div><div style="font-size:12.8px">&CONTROL<div> calculation = 'relax' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = './' ,</div><div> pseudo_dir = '/mnt/lustre/ipc2/ipcnwrit/upf_files' ,</div><div> verbosity = 'low' ,</div><div> forc_conv_thr = 1.0D-3</div><div> /</div><div> &SYSTEM</div><div> ibrav = 0,</div><div> nat = 12,</div><div> ntyp = 1,</div><div> ecutwfc = 35,</div><div> ecutrho = 270 ,</div><div> occupations = 'smearing'</div><div> smearing = 'gaussian',</div><div> degauss = 0.05</div><div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.0D-6 ,</div><div> mixing_mode = 'plain' ,</div><div> diagonalization = 'cg' ,</div><div> mixing_beta = 0.55</div><div> /</div><div> &IONS</div><div> ion_dynamics = 'bfgs' ,</div><div>/</div><div>CELL_PARAMETERS</div><div>14.0 0.0 0.0</div><div>0.0 14.0 0.0</div><div>0.0 0.0 2.47</div><div>ATOMIC_SPECIES</div><div> C 12.01000 C.pbe-rrkjus.UPF </div><div>ATOMIC_POSITIONS </div><div>C 0.0863 0.1169 0.0443</div><div>C 0.9137 0.8831 0.1321</div><div>C 0.9910 0.1450 0.0443</div><div>C 0.0090 0.8550 0.1321</div><div>C 0.8556 0.0163 0.0443</div><div>C 0.1444 0.9837 0.1321</div><div>C 0.8789 0.9197 0.0443</div><div>C 0.1211 0.0803 0.1321</div><div>C 0.0581 0.8668 0.0443</div><div>C 0.9419 0.1332 0.1321</div><div>C 0.1301 0.9353 0.0443</div><div>C 0.8699 0.0647 0.1321</div><div><br></div><div>K_POINTS automatic </div><div> 1 1 10 1 1 1 </div><div> </div><div>This is a 3,3 nanotube. I have also tried with 6,6 nanotube and the problem is same. Both david and cg option for diagonalization is not giving any way to optimized geometry. Please suggest a solution for this.</div></div><span class="HOEnZb"><font color="#888888"><div><br></div>-- <br><div><div dir="ltr"><div><font color="#000000"><br></font></div><div><font face="georgia, serif" color="#000000">Naiwrit Karmodak <b> </b></font></div><div><font size="2" style="background-color:rgb(255,255,255)" face="georgia, serif" color="#000000">Research Scholar,</font></div><div><font size="2" style="background-color:rgb(255,255,255)" face="georgia, serif" color="#000000">C/o Prof E. D. Jemmis.</font></div><div><font size="2" style="background-color:rgb(255,255,255)" face="georgia, serif" color="#000000">Inorganic and Physical Chemistry,</font></div><div><font size="2" style="background-color:rgb(255,255,255)" face="georgia, serif" color="#000000">Indian Institute of Science, Bangalore-560012</font></div><div><br></div><div><br></div></div></div>
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