<div dir="ltr">Namaste Neeraj Ji,<div><br></div><div>There are many reasons for the failed convergence. Some of them are because of the small values of ecut/ecutrho you are using, k-mesh that may not be enough and sometimes you need to decrease mixing_beta too.</div><div><br></div><div>I hope working on these parameters may help you.</div><div><br></div><div>Best wishes,</div><div>Hari Paudyal</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Aug 8, 2020 at 3:59 AM Neeraj Kulhari <<a href="mailto:neerajkulhari041993@gmail.com">neerajkulhari041993@gmail.com</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>Namaskar,<br></div><div>This is my input Scf file for BN <br></div><div><br></div><div><br></div><div>&CONTROL</div> calculation = 'scf',<br> restart_mode = 'from_scratch',<br> outdir = './',<br> pseudo_dir = '../pseudo/',<br> prefix = 'BN',<br> tstress = .true.,<br> tprnfor = .true.<br> /<br> &SYSTEM<br> ibrav = 0<br> nat = 72<br> ntyp = 3<br> ecutwfc = 34<br> ecutrho = 440<br><br> /<br> &ELECTRONS<br> conv_thr = 1.0D-8<br> mixing_beta = 0.7<br><br> /<br><br><br>ATOMIC_SPECIES<br> Be 9.0122 Be.pbe-n-rrkjus_psl.1.0.0.UPF<br> B 10.711 B.pbe-n-rrkjus_psl.1.0.0.UPF<br><div> N 14.006 N.pbe-n-rrkjus_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal<br>Be 0.00000000000000 0.44444400000000 0.25000000000000<br>Be -0.00000000000000 0.55555600000000 0.75000000000000<br>Be 0.50000000000000 0.94444400000000 0.25000000000000<br>Be 0.50000000000000 0.05555600000000 0.75000000000000<br>B 0.33333300000000 0.11111100000000 0.25000000000000<br>B 0.66666700000000 0.88888900000000 0.75000000000000<br>B 0.66666700000000 0.11111100000000 0.25000000000000<br>B 0.33333300000000 0.88888900000000 0.75000000000000<br>B 0.83333300000000 0.61111100000000 0.25000000000000<br>B 0.16666700000000 0.38888900000000 0.75000000000000<br>B 0.16666700000000 0.61111100000000 0.25000000000000<br>B 0.83333300000000 0.38888900000000 0.75000000000000<br>B 0.33333300000000 0.22222200000000 0.75000000000000<br>B 0.66666700000000 0.77777800000000 0.25000000000000<br>B 0.66666700000000 0.22222200000000 0.75000000000000<br>B 0.33333300000000 0.77777800000000 0.25000000000000<br>B 0.83333300000000 0.72222200000000 0.75000000000000<br>B 0.16666700000000 0.27777800000000 0.25000000000000<br>B 0.16666700000000 0.72222200000000 0.75000000000000<br>B 0.83333300000000 0.27777800000000 0.25000000000000<br>B 0.66666700000000 0.44444400000000 0.25000000000000<br>B 0.33333300000000 0.55555600000000 0.75000000000000<br>B 0.33333300000000 0.44444400000000 0.25000000000000<br>B 0.66666700000000 0.55555600000000 0.75000000000000<br>B 0.16666700000000 0.94444400000000 0.25000000000000<br>B 0.83333300000000 0.05555600000000 0.75000000000000<br>B 0.83333300000000 0.94444400000000 0.25000000000000<br>B 0.16666700000000 0.05555600000000 0.75000000000000<br>B 0.00000000000000 0.11111100000000 0.25000000000000<br>B -0.00000000000000 0.88888900000000 0.75000000000000<br>B 0.50000000000000 0.61111100000000 0.25000000000000<br>B 0.50000000000000 0.38888900000000 0.75000000000000<br>B 0.00000000000000 0.22222200000000 0.75000000000000<br>B -0.00000000000000 0.77777800000000 0.25000000000000<br>B 0.50000000000000 0.72222200000000 0.75000000000000<br>B 0.50000000000000 0.27777800000000 0.25000000000000<br>N 0.00000000000000 0.44444400000000 0.75000000000000<br>N -0.00000000000000 0.55555600000000 0.25000000000000<br>N 0.50000000000000 0.94444400000000 0.75000000000000<br>N 0.50000000000000 0.05555600000000 0.25000000000000<br>N 0.33333300000000 0.11111100000000 0.75000000000000<br>N 0.66666700000000 0.88888900000000 0.25000000000000<br>N 0.66666700000000 0.11111100000000 0.75000000000000<br>N 0.33333300000000 0.88888900000000 0.25000000000000<br>N 0.83333300000000 0.61111100000000 0.75000000000000<br>N 0.16666700000000 0.38888900000000 0.25000000000000<br>N 0.16666700000000 0.61111100000000 0.75000000000000<br>N 0.83333300000000 0.38888900000000 0.25000000000000<br>N 0.33333300000000 0.22222200000000 0.25000000000000<br>N 0.66666700000000 0.77777800000000 0.75000000000000</div><div>N 0.66666700000000 0.22222200000000 0.25000000000000<br>N 0.33333300000000 0.77777800000000 0.75000000000000<br>N 0.83333300000000 0.72222200000000 0.25000000000000<br>N 0.16666700000000 0.27777800000000 0.75000000000000<br>N 0.16666700000000 0.72222200000000 0.25000000000000<br>N 0.83333300000000 0.27777800000000 0.75000000000000<br>N 0.66666700000000 0.44444400000000 0.75000000000000<br>N 0.33333300000000 0.55555600000000 0.25000000000000<br>N 0.33333300000000 0.44444400000000 0.75000000000000<br>N 0.66666700000000 0.55555600000000 0.25000000000000<br>N 0.16666700000000 0.94444400000000 0.75000000000000<br>N 0.83333300000000 0.05555600000000 0.25000000000000<br>N 0.83333300000000 0.94444400000000 0.75000000000000<br>N 0.16666700000000 0.05555600000000 0.25000000000000<br>N 0.00000000000000 0.11111100000000 0.75000000000000<br>N -0.00000000000000 0.88888900000000 0.25000000000000<br>N 0.50000000000000 0.61111100000000 0.75000000000000<br>N 0.50000000000000 0.38888900000000 0.25000000000000<br>N 0.00000000000000 0.22222200000000 0.25000000000000<br>N -0.00000000000000 0.77777800000000 0.75000000000000<br>N 0.50000000000000 0.72222200000000 0.25000000000000<br>N 0.50000000000000 0.27777800000000 0.75000000000000<br><br>K_POINTS automatic<br>4 2 1 0 0 0<br><br>CELL_PARAMETERS<br> 14.17294593423796 0.00000000000000 0.00000000000000<br> 0.00000000000000 24.54826045402749 0.00000000000000<br> 0.00000000000000 0.00000000000000 22.67671349478074</div><div><br></div><div>It is showing convergence not achieved after 100 iterations</div><div>What am I supposed to change?<br></div><div><br><br></div></div>
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