<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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