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<p><font face="Calibri,Helvetica,sans-serif" size="3" color="black" style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";"><span style="font-size:12pt;" dir="ltr" id="divtagdefaultwrapper">Dear Dr. Anupriya Nyayban,</span></font></p>
<p><font face="Calibri,Helvetica,sans-serif" size="3" color="black" style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";"><span style="font-size:12pt;" dir="ltr" id="divtagdefaultwrapper"><br>
</span></font></p>
<p><font face="Calibri,Helvetica,sans-serif" size="3" color="black" style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";"><span style="font-size:12pt;" dir="ltr" id="divtagdefaultwrapper">so maybe also 'cell_dofree' should be relevant in
your case.</span></font></p>
<p><font face="Calibri,Helvetica,sans-serif" size="3" color="black" style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";"><span style="font-size:12pt;" dir="ltr" id="divtagdefaultwrapper"><br>
</span></font></p>
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<div style="margin-top:0;margin-bottom:0;">Best regards</div>
<div style="margin-top:0;margin-bottom:0;">Chiara Cignarella</div>
<div style="margin-top:0;margin-bottom:0;">PhD THEOS - EPFL</div>
<div style="margin-top:0;margin-bottom:0;">Switzerland </div>
</span>
<p></p>
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<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Anupriya Nyayban <anupriya_rs@phy.nits.ac.in><br>
<b>Inviato:</b> venerdì 26 gennaio 2024 11:47:11<br>
<b>A:</b> users@lists.quantum-espresso.org<br>
<b>Oggetto:</b> Re: [QE-users] Issues with vc-relax for a slab</font>
<div> </div>
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<div>
<div dir="ltr">
<div>Dear Chiara Cignarella,</div>
<div><br>
</div>
<div>Yes, this has a vacuum of 20 Angstrom along the z direction. </div>
<div> I will check by reducing the mixing_beta first and then check with mixing_mode/ mixing_ndim.
<br>
</div>
<div><br>
</div>
<div>Thank you!</div>
<div><br>
</div>
<div>
<div>with regards</div>
<span class="gmail-im">
<div>Anupriya Nyayban</div>
<div>Postdoc, IIT Madras</div>
</span></div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Jan 26, 2024 at 3:58 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 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" 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>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>
</blockquote>
</div>
</blockquote>
</div>
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