<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: style=" font-size:="" 12pt;="" color:="" #000000"=""><div><div>Dear QE developers and Users.</div><div><br></div><div>We are doing DFT simulation of Monoclinic YNiO3 with and without oxygen vacancy. During the vc-relax and relax relaxation step, energy does not converge and simulation ends with error msg " convergence NOT achieved after 200 iterations: stopping" . I have tried many different values of ecutwfc and mixing_beta but unable to find convergence. Your suggestions will be highly appreciated. </div><div>Following is the script for QE. </div><div><br></div><div>Thank you</div><div><br></div><div>&CONTROL</div><div> calculation = "relax"</div><div> prefix = "espresso"</div><div> wf_collect = .TRUE.</div><div> forc_conv_thr = 1.00000e-03</div><div> max_seconds = 1.72800e+05</div><div> nstep = 100</div><div> pseudo_dir = "/home/pseudopot"</div><div> outdir = "./outdir"</div><div> wfcdir = "./wfcdir"</div><div>/</div><div><br></div><div>&SYSTEM</div><div> a = 5.17932e+00</div><div> b = 5.51529e+00</div><div> c = 7.41657e+00</div><div> cosac = -1.34914e-03</div><div> degauss = 1.00000e-02</div><div> ecutrho = 2.25000e+02</div><div> ecutwfc = 2.50000e+01</div><div> ibrav = -12</div><div> nat = 19</div><div> nspin = 2</div><div> ntyp = 3</div><div> occupations = "smearing"</div><div> smearing = "gaussian"</div><div> starting_magnetization(1) = 2.00000e-01</div><div> starting_magnetization(2) = 0.00000e+00</div><div> starting_magnetization(3) = 2.00000e-01</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-06</div><div> electron_maxstep = 200</div><div> mixing_beta = 4.00000e-01</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><div><br></div><div>&IONS</div><div> ion_dynamics = "bfgs"</div><div>/</div><div><br></div><div>&CELL</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div> 2 2 2 0 0 0</div><div><br></div><div>ATOMIC_SPECIES</div><div>Ni 58.69340 Ni.pz-mt_fhi.UPF</div><div>O 15.99940 O.pz-mt_fhi.UPF</div><div>Y 88.90585 Y.pz-mt_fhi.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>Ni 2.589660 0.000000 0.000000</div><div>Ni 0.000000 2.757645 0.000000</div><div>Ni -0.005000 0.000000 3.708280</div><div>Ni 2.584660 2.757645 3.708280</div><div>O 1.796655 1.696862 0.356885</div><div>O 1.238791 4.384435 0.375842</div><div>O 0.756099 2.606316 1.812340</div><div>O 4.418221 5.363961 1.895940</div><div>O 3.935529 1.626790 3.332439</div><div>O 3.377665 4.454507 3.351395</div><div>O 1.233790 3.888500 4.084122</div><div>O 0.751099 0.151329 5.520620</div><div>O 4.413221 2.908974 5.604220</div><div>O 3.930529 1.130855 7.040719</div><div>O 3.372665 3.818428 7.059675</div><div>Y 3.782084 3.157134 1.851618</div><div>Y 1.392236 0.399489 1.856662</div><div>Y 3.777084 5.115801 5.559899</div><div>Y 1.387236 2.358156 5.564942</div></div><div><br></div><div><br></div><div data-marker="__SIG_PRE__"><div><span style="font-family:'arial' , sans-serif;font-size:10pt;background-color:rgb( 255 , 255 , 255 )"><b><font color="#0000ff">Dr. Sunil Kumar</font></b></span><div style="font-family:'arial' , sans-serif;font-size:12.8px"><span style="font-size:10pt"><b><font color="#0000ff">Ph.D (Chemical Engg. IIT Delhi)</font></b></span></div><div style="font-family:'arial' , sans-serif;font-size:12.8px"><span style="font-size:10pt"><b><font color="#0000ff">M.Tech (Chemical Engg. IIT Delhi)<br></font></b></span></div><div style="font-family:'arial' , sans-serif;font-size:12.8px"><span style="font-size:10pt"><b><font color="#0000ff">B.Tech (Chemical Engg. IET-CSJMU Kanpur)</font></b></span></div><div style="font-family:'arial' , sans-serif;font-size:12.8px"><span style="font-size:10pt"><b><font color="#0000ff">Senior Scientist (E1) and Assistant Professor</font></b></span></div><div style="font-family:'arial' , sans-serif;font-size:12.8px"><span style="font-size:10pt"><b><font color="#0000ff">CSIR-National Metallurgical Laboratory Jamshedpur-831007</font></b></span></div><div><span style="font-family:'arial' , sans-serif;font-size:10pt"><b><font color="#0000ff">https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra</font></b></span></div></div><div><span style="font-size:10pt"><b><font color="#0000ff">Mobile: 7541810554, 06572345029</font></b></span></div><div><span style="font-size:10pt"><font color="#0000ff"><br></font></span></div><div><br></div></div></div>
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