<div dir="ltr"><div>Dear Dr. Chirantan Pramanik,</div><div><br></div><div>Thank you for the reply!</div><div>No, I haven't done vc-relax for a surface earlier but with relax also I am facing a similar problem. However, I will try 'relax calculation' by increasing the electron_maxstep.</div><div><br></div><div>with regards</div><div>Anupriya Nyayban</div><div>Postdoc, IIT Madras<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jan 26, 2024 at 12:44 PM Anupriya Nyayban <<a href="mailto:anupriya_rs@phy.nits.ac.in">anupriya_rs@phy.nits.ac.in</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>Dear users and experts,</div><div><br></div><div>I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The attached input file is for the vc-relax calculation.</div><div><br></div><div>&CONTROL<br> calculation='vc-relax'<br> restart_mode='from_scratch',<br> prefix='zn'<br> pseudo_dir = '.'<br> outdir='tmp'<br> verbosity='high'<br> etot_conv_thr = 1.0D-5<br> forc_conv_thr = 1.0D-4<br>/<br>&SYSTEM<br> ibrav = 0<br> A = 21.62370<br> nat = 112<br> ntyp = 3<br> ecutwfc = 30.0,<br> ecutrho = 240.0,<br> occupations = 'smearing',<br> smearing = 'mv',<br> degauss = 0.02,<br> vdw_corr = 'DFT-D3'<br>/<br>&ELECTRONS<br> conv_thr = 1.d-9<br> mixing_beta = 0.3<br> electron_maxstep = 300<br> startingpot = "atomic"<br> startingwfc = "atomic+random"<br>/<br>&IONS<br> ion_dynamics = "bfgs"<br>/<br>&CELL<br> cell_dynamics = "bfgs"<br> press_conv_thr = 5.00000e-01<br>/<br>CELL_PARAMETERS {alat}<br> 1.000000000000000 0.000000000000000 0.000000000000000 <br> 0.299999977738132 0.331662474918549 0.000000000000000 <br> 0.000000000000000 0.000000000000000 2.019068156482969 <br>ATOMIC_SPECIES<br> Zn 65.38000 Zn_ONCV_PBE-1.0.upf<br> Fe 55.84500 Fe_ONCV_PBE-1.0.upf<br> O 15.99900 O_ONCV_PBE-1.0.upf<br>ATOMIC_POSITIONS {crystal}<br>Zn 0.863636000000000 0.954545000000000 0.475797000000000 <br>Zn 0.863636000000000 0.454545000000000 0.475797000000000 <br>Zn 0.363636000000000 0.454545000000000 0.475797000000000 <br>Zn 0.363636000000000 0.954545000000000 0.475797000000000 <br>Zn 0.545454000000000 0.181819000000000 0.487603000000000 <br>Zn 0.045455000000000 0.181818000000000 0.487603000000000 <br>Zn 0.045455000000000 0.681818000000000 0.487603000000000 <br>Zn 0.545455000000000 0.681818000000000 0.487602000000000 <br>Zn 0.590909000000000 0.863636000000000 0.523020000000000 <br>Zn 0.590909000000000 0.363636000000000 0.523020000000000 <br>Zn 0.090909000000000 0.363636000000000 0.523020000000000 <br>Zn 0.090909000000000 0.863636000000000 0.523020000000000 <br>Zn 0.272727000000000 0.090909000000000 0.534825000000000 <br>Zn 0.772727000000000 0.090909000000000 0.534826000000000 <br>Zn 0.772727000000000 0.590909000000000 0.534826000000000 <br>Zn 0.272727000000000 0.590909000000000 0.534825000000000 <br>Fe 0.954546000000000 0.068182000000000 0.481700000000000 <br>Fe 0.704545000000000 0.318182000000000 0.481700000000000 <br>Fe 0.204546000000000 0.568182000000000 0.481700000000000 <br>Fe 0.590909000000000 0.863636000000000 0.458088000000000 <br>Fe 0.204546000000000 0.818181000000000 0.481700000000000 <br>Fe 0.704545000000000 0.568182000000000 0.481700000000000 <br>Fe 0.590909000000000 0.363636000000000 0.458088000000000 <br>Fe 0.954545000000000 0.568182000000000 0.481700000000000 <br>Fe 0.704546000000000 0.818182000000000 0.481700000000000 <br>Fe 0.204545000000000 0.068182000000000 0.481700000000000 <br>Fe 0.204545000000000 0.318182000000000 0.481700000000000 <br>Fe 0.704546000000000 0.068181000000000 0.481700000000000 <br>Fe 0.454545000000000 0.068182000000000 0.481700000000000 <br>Fe 0.090909000000000 0.863637000000000 0.458088000000000 <br>Fe 0.090909000000000 0.363636000000000 0.458088000000000 <br>Fe 0.454545000000000 0.568182000000000 0.481700000000000 <br>Fe 0.681818000000000 0.977272000000000 0.528922000000000 <br>Fe 0.431818000000000 0.227273000000000 0.528922000000000 <br>Fe 0.931818000000000 0.477273000000000 0.528923000000000 <br>Fe 0.318182000000000 0.772727000000000 0.505311000000000 <br>Fe 0.931818000000000 0.727272000000000 0.528923000000000 <br>Fe 0.431818000000000 0.477273000000000 0.528922000000000 <br>Fe 0.318182000000000 0.272727000000000 0.505311000000000 <br>Fe 0.681818000000000 0.477273000000000 0.528923000000000 <br>Fe 0.431818000000000 0.727273000000000 0.528923000000000 <br>Fe 0.931818000000000 0.977273000000000 0.528923000000000 <br>Fe 0.931818000000000 0.227273000000000 0.528923000000000 <br>Fe 0.431818000000000 0.977272000000000 0.528923000000000 <br>Fe 0.181818000000000 0.977273000000000 0.528923000000000 <br>Fe 0.818182000000000 0.772728000000000 0.505311000000000 <br>Fe 0.818182000000000 0.272727000000000 0.505311000000000 <br>Fe 0.181818000000000 0.477273000000000 0.528923000000000 <br> O 0.021208000000000 0.351541000000000 0.468710000000000 <br> O 0.642439000000000 0.036341000000000 0.493900000000000 <br> O 0.269690000000000 0.845466000000000 0.471866000000000 <br> O 0.521208000000000 0.584834000000000 0.468711000000000 <br> O 0.521208000000000 0.084834000000000 0.468710000000000 <br> O 0.021208000000000 0.851541000000000 0.468710000000000 <br> O 0.269690000000000 0.345466000000000 0.471866000000000 <br> O 0.642439000000000 0.536342000000000 0.493900000000000 <br> O 0.142439000000000 0.536342000000000 0.493900000000000 <br> O 0.021208000000000 0.084834000000000 0.468710000000000 <br> O 0.769690000000000 0.345466000000000 0.471866000000000 <br> O 0.521208000000000 0.851541000000000 0.468711000000000 <br> O 0.887883000000000 0.284822000000000 0.494689000000000 <br> O 0.766652000000000 0.100022000000000 0.469499000000000 <br> O 0.387883000000000 0.551530000000000 0.494689000000000 <br> O 0.139401000000000 0.790898000000000 0.491533000000000 <br> O 0.639401000000000 0.790898000000000 0.491533000000000 <br> O 0.387883000000000 0.284822000000000 0.494689000000000 <br> O 0.887883000000000 0.551530000000000 0.494689000000000 <br> O 0.266652000000000 0.100022000000000 0.469499000000000 <br> O 0.266652000000000 0.600022000000000 0.469499000000000 <br> O 0.639401000000000 0.290898000000000 0.491533000000000 <br> O 0.887882000000000 0.051530000000000 0.494689000000000 <br> O 0.387883000000000 0.784822000000000 0.494689000000000 <br> O 0.887883000000000 0.784822000000000 0.494689000000000 <br> O 0.387883000000000 0.051530000000000 0.494689000000000 <br> O 0.766652000000000 0.600022000000000 0.469499000000000 <br> O 0.142439000000000 0.036341000000000 0.493900000000000 <br> O 0.021208000000000 0.584834000000000 0.468710000000000 <br> O 0.521209000000000 0.351541000000000 0.468710000000000 <br> O 0.769690000000000 0.845466000000000 0.471866000000000 <br> O 0.139401000000000 0.290898000000000 0.491533000000000 <br> O 0.748481000000000 0.260632000000000 0.515933000000000 <br> O 0.369712000000000 0.945432000000000 0.541123000000000 <br> O 0.996962000000000 0.754557000000000 0.519089000000000 <br> O 0.248481000000000 0.493925000000000 0.515933000000000 <br> O 0.248481000000000 0.993924000000000 0.515933000000000 <br> O 0.748481000000000 0.760632000000000 0.515933000000000 <br> O 0.996962000000000 0.254556000000000 0.519089000000000 <br> O 0.369712000000000 0.445432000000000 0.541123000000000 <br> O 0.869712000000000 0.445433000000000 0.541123000000000 <br> O 0.748481000000000 0.993924000000000 0.515933000000000 <br> O 0.496962000000000 0.254556000000000 0.519089000000000 <br> O 0.248481000000000 0.760632000000000 0.515933000000000 <br> O 0.615155000000000 0.193913000000000 0.541912000000000 <br> O 0.493924000000000 0.009113000000000 0.516722000000000 <br> O 0.115155000000000 0.460621000000000 0.541912000000000 <br> O 0.866674000000000 0.699989000000000 0.538756000000000 <br> O 0.366674000000000 0.699989000000000 0.538756000000000 <br> O 0.115155000000000 0.193913000000000 0.541912000000000 <br> O 0.615155000000000 0.460621000000000 0.541912000000000 <br> O 0.993924000000000 0.009113000000000 0.516722000000000 <br> O 0.993924000000000 0.509113000000000 0.516722000000000 <br> O 0.366674000000000 0.199989000000000 0.538756000000000 <br> O 0.615155000000000 0.960621000000000 0.541912000000000 <br> O 0.115155000000000 0.693913000000000 0.541912000000000 <br> O 0.615155000000000 0.693913000000000 0.541912000000000 <br> O 0.115155000000000 0.960621000000000 0.541912000000000 <br> O 0.493924000000000 0.509113000000000 0.516722000000000 <br> O 0.869712000000000 0.945432000000000 0.541123000000000 <br> O 0.748481000000000 0.493925000000000 0.515933000000000 <br> O 0.248481000000000 0.260632000000000 0.515933000000000 <br> O 0.496962000000000 0.754557000000000 0.519089000000000 <br> O 0.866674000000000 0.199989000000000 0.538756000000000 <br></div><div>K_POINTS {automatic}<br> 2 2 1 1 1 1</div><div><br></div><div><div>The following is how the energy changes after each optimization
step. At the last optimization step ( Energy error = 1.5E+00 Ry), scf
didn't converge even after 300 iterations. <br></div><div> Energy error = 0.0E+00 Ry<br> Energy error = 1.9E+01 Ry<br> Energy error = 2.5E+01 Ry<br> Energy error = 2.7E+01 Ry<br> Energy error = 2.7E+01 Ry<br> Energy error = 2.7E+01 Ry<br> Energy error = 2.4E+01 Ry<br> Energy error = 2.0E+01 Ry<br> Energy error = 1.5E+01 Ry<br> Energy error = 1.1E+01 Ry<br> Energy error = 8.3E+00 Ry<br> Energy error = 6.5E+00 Ry<br> Energy error = 5.1E+00 Ry<br> Energy error = 4.3E+00 Ry<br> Energy error = 3.7E+00 Ry<br> Energy error = 3.2E+00 Ry<br> Energy error = 2.8E+00 Ry<br> Energy error = 2.5E+00 Ry<br> Energy error = 2.2E+00 Ry<br> Energy error = 2.0E+00 Ry<br> Energy error = 1.7E+00 Ry<br> Energy error = 1.5E+00 Ry</div><div>Please suggest how I can overcome the issue and what may be the reason! It will be really helpful!</div><div><br></div><div><br></div><div>Thank you!</div><div>Anupriya Nyayban</div><div>Postdoc, IIT Madras<br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 24, 2024 at 6:02 PM Anupriya Nyayban <<a href="mailto:anupriya_rs@phy.nits.ac.in" target="_blank">anupriya_rs@phy.nits.ac.in</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 dir="ltr"><div>Dear users and experts,</div><div><br></div><div>I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The attached input file is for the vc-relax calculation. The following is how the energy changes after each optimization step. At the last optimization step ( Energy error = 1.5E+00 Ry), scf didn't converge even after 300 iterations. <br></div><div> Energy error = 0.0E+00 Ry<br> Energy error = 1.9E+01 Ry<br> Energy error = 2.5E+01 Ry<br> Energy error = 2.7E+01 Ry<br> Energy error = 2.7E+01 Ry<br> Energy error = 2.7E+01 Ry<br> Energy error = 2.4E+01 Ry<br> Energy error = 2.0E+01 Ry<br> Energy error = 1.5E+01 Ry<br> Energy error = 1.1E+01 Ry<br> Energy error = 8.3E+00 Ry<br> Energy error = 6.5E+00 Ry<br> Energy error = 5.1E+00 Ry<br> Energy error = 4.3E+00 Ry<br> Energy error = 3.7E+00 Ry<br> Energy error = 3.2E+00 Ry<br> Energy error = 2.8E+00 Ry<br> Energy error = 2.5E+00 Ry<br> Energy error = 2.2E+00 Ry<br> Energy error = 2.0E+00 Ry<br> Energy error = 1.7E+00 Ry<br> Energy error = 1.5E+00 Ry</div><div>Please suggest how I can overcome the issue and what may be the reason!</div><div><br></div><div>Thank you!</div><div><br></div><div>With regards</div><div>Anupriya Nyayban</div><div>IIT Madras, India<br></div></div></div></div>
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