<div dir="ltr"><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>&CONTROL<br>    calculation   = "relax"<br>    prefix        = "espresso"<br>    wf_collect    = .TRUE.<br>    forc_conv_thr =  1.00000e-03<br>    max_seconds   =  1.72800e+05<br>    nstep         =  100<br>    pseudo_dir    = "/home/pseudopot"<br>    outdir        = "./outdir"<br>    wfcdir        = "./wfcdir"<br>/<br><br>&SYSTEM<br>    a                         =  5.17932e+00<br>    b                         =  5.51529e+00<br>    c                         =  7.41657e+00<br>    cosac                     = -1.34914e-03<br>    degauss                   =  1.00000e-02<br>    ecutrho                   =  2.25000e+02<br>    ecutwfc                   =  2.50000e+01<br>    ibrav                     = -12<br>    nat                       = 19<br>    nspin                     = 2<br>    ntyp                      = 3<br>    occupations               = "smearing"<br>    smearing                  = "gaussian"<br>    starting_magnetization(1) =  2.00000e-01<br>    starting_magnetization(2) =  0.00000e+00<br>    starting_magnetization(3) =  2.00000e-01<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-06<br>    electron_maxstep = 200<br>    mixing_beta      =  4.00000e-01<br>    startingpot      = "atomic"<br>    startingwfc      = "atomic+random"<br>/<br><br>&IONS<br>    ion_dynamics = "bfgs"<br>/<br><br>&CELL<br>/<br><br>K_POINTS {automatic}<br> 2  2  2  0 0 0<br><br>ATOMIC_SPECIES<br>Ni     58.69340  Ni.pz-mt_fhi.UPF<br>O      15.99940  O.pz-mt_fhi.UPF<br>Y      88.90585  Y.pz-mt_fhi.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>Ni      2.589660   0.000000   0.000000<br>Ni      0.000000   2.757645   0.000000<br>Ni     -0.005000   0.000000   3.708280<br>Ni      2.584660   2.757645   3.708280<br>O       1.796655   1.696862   0.356885<br>O       1.238791   4.384435   0.375842<br>O       0.756099   2.606316   1.812340<br>O       4.418221   5.363961   1.895940<br>O       3.935529   1.626790   3.332439<br>O       3.377665   4.454507   3.351395<br>O       1.233790   3.888500   4.084122<br>O       0.751099   0.151329   5.520620<br>O       4.413221   2.908974   5.604220<br>O       3.930529   1.130855   7.040719<br>O       3.372665   3.818428   7.059675<br>Y       3.782084   3.157134   1.851618<br>Y       1.392236   0.399489   1.856662<br>Y       3.777084   5.115801   5.559899<br>Y       1.387236   2.358156   5.564942<br><br><br><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr">Dr. Sunil Kumar<div>Ph.D (Chemical Engg. IIT Delhi)</div><div><span style="font-size:12.8px">M.Tech (Chemical Engg. IIT Delhi)</span><br></div><div><span style="font-size:12.8px">B.Tech (Chemical Engg. IET-CSJMU Kanpur)</span></div><div><span style="font-size:12.8px">Senior Scientist (E1) and Assistant Professor</span></div><div>CSIR-National Metallurgical Laboratory Jamshedpur-831007</div><div><a href="http://www.nmlindia.org/" target="_blank">http://www.nmlindia.org/</a><br></div><div><a href="https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra" target="_blank">https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra</a><br></div><div><br></div></div></div></div></div>