<div dir="ltr">Hello Jayraj Anadani<div><br></div><div>I checked for convergence the total energy up to the third decimal with respect to ecutwfc. Isn't it required?</div><div><br></div><div>Thanks</div><div><br></div><div>Nithish Sriram</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Dec 17, 2023 at 7:32 PM Jayraj Anadani <<a href="mailto:jayrajanadani@spuvvn.edu">jayrajanadani@spuvvn.edu</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 dir="auto">Hello<div dir="auto">First, select appropriate value of ecutwfc, it looks like so much high in your input file. And remove first number of bands value.</div><div dir="auto"><br></div><br><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Fri, 15 Dec, 2023, 10:06 pm Nithish Sriram MKU-SCHOLAR, <<a href="mailto:fos10293@mkuniversity.org" target="_blank">fos10293@mkuniversity.org</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 dir="ltr"><div dir="ltr"><div>Dear all</div><div><br></div><div>I am trying to
perform a relaxation calculation on Cu2O supercell (47 atoms) with a
substitutional dopant and Cu vacancy. The forces between atoms are not
converged. What could possibly be wrong, someone kindly guide me. I first performed a relaxation
calculation with dopant alone and used the relaxed structure to create
vacancy. <br></div><div><br></div><div>The input file used for calculation:<br></div><div><br></div><div>&CONTROL</div> calculation = 'relax',<br> prefix = 'sriram',<br> verbosity = 'high'<br> outdir = '/scratch/nithish.k/out/',<br> pseudo_dir = './',<br> forc_conv_thr = 1.d-5,<br> etot_conv_thr = 1.d-8,<br>/<br>&SYSTEM<br> a = 8.60800<br> ibrav = 1<br> nat = 47<br> ntyp = 3<br> ecutwfc = 180<br> occupations = 'smearing'<br> smearing = 'gaussian'<br> degauss = 0.001<br> nbnd = 500<br>/<br>&ELECTRONS<br>conv_thr = 1.D-9<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br>Cu 63.54600 Cu.upf<br>Sn 118.71000 Sn.upf<br>O 15.99940 O.upf<br><br>ATOMIC_POSITIONS {crystal}<br>Cu 0.106542 0.106542 0.357386<br>Cu 0.106542 0.357386 0.106542<br>Sn 0.375000 0.375000 0.375000<br>O 0.226763 0.226763 0.226763<br>O -0.000961 -0.000961 -0.000961<br>Cu 0.123285 0.123285 0.872242<br>Cu 0.375000 0.124423 0.625577<br>Cu 0.124423 0.375000 0.625577<br>Cu 0.375000 0.375000 0.875000<br>O 0.250092 0.250092 0.750038<br>O -0.003982 -0.003982 0.503812<br>Cu 0.124423 0.625577 0.375000<br>Cu 0.375000 0.625577 0.124423<br>Cu 0.123285 0.872242 0.123285<br>Cu 0.375000 0.875000 0.375000<br>O 0.250092 0.750038 0.250092<br>O -0.003982 0.503812 -0.003982<br>Cu 0.121368 0.628632 0.875000<br>Cu 0.392614 0.643458 0.643458<br>Cu 0.121368 0.875000 0.628632<br>Cu 0.375000 0.875000 0.875000<br>O 0.246188 0.753982 0.753982<br>O -0.000038 0.499908 0.499908<br>Cu 0.625577 0.124423 0.375000<br>Cu 0.872242 0.123285 0.123285<br>Cu 0.625577 0.375000 0.124423<br>Cu 0.875000 0.375000 0.375000<br>O 0.750038 0.250092 0.250092<br>O 0.503812 -0.003982 -0.003982<br>Cu 0.628632 0.121368 0.875000<br>Cu 0.875000 0.121368 0.628632<br>Cu 0.643458 0.392614 0.643458<br>Cu 0.875000 0.375000 0.875000<br>O 0.753982 0.246188 0.753982<br>O 0.499908 -0.000038 0.499908<br>Cu 0.643458 0.643458 0.392614<br>Cu 0.875000 0.628632 0.121368<br>Cu 0.628632 0.875000 0.121368<br>Cu 0.875000 0.875000 0.375000<br>O 0.753982 0.753982 0.246188<br>O 0.499908 0.499908 -0.000038<br>Cu 0.626715 0.626715 0.877758<br>Cu 0.877758 0.626715 0.626715<br>Cu 0.626715 0.877758 0.626715<br>Cu 0.875000 0.875000 0.875000<br>O 0.750961 0.750961 0.750961<br>O 0.523237 0.523237 0.523237<br><br>K_POINTS {automatic}<br> 2 2 2 0 0 0<br><br> HUBBARD atomic<br>U Cu-3d 10<br><div>U O-2p 9</div><div><br></div><div>Best regards</div><div><br></div><div>--</div><div>K. Nithish Sriram</div><div>Research Scholar</div><div>School of Physics</div><div>Madurai Kamaraj University</div><div>India<div></div><div><br><br></div></div></div></div>
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