<div dir="ltr">Hi Valentina,<br><br>May be it will help: <a href="http://qe-forge.org/pipermail/pw_forum/2013-November/102690.html">http://qe-forge.org/pipermail/pw_forum/2013-November/102690.html</a><br></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Thu, Jan 30, 2014 at 10:52 AM, DELLACA' Valentina (CRF) <span dir="ltr"><<a href="mailto:valentina.dellaca@crf.it" target="_blank">valentina.dellaca@crf.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div link="blue" vlink="purple" lang="EN-US"><div><p class="MsoNormal"><span style="font-size:12.0pt">Dear all,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt">We are performing surface calculations with hybrid functional, and for the following surface structure at the moment the error saying: ‘dexx is negative, error # 1 , check that exxdiv_treatment is appropriate for the system’ is giving us some troubles. We already tried to change the distance between surfaces, changing celldm(3), around its optimized value 2.39, we changed also mixing_beta to 0.3, and we tried with few different k point grids. None of this attempt was successful in solving the error. We also changed the occupations to smearing, and we gave a small degauss (1d-20), but then (with many celldm(3)) it was not even converging the first scf.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt">Any suggestion on how to fix this error?<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:12.0pt">Thank you,<u></u><u></u></span></p><p class="MsoNormal">
<span style="font-size:12.0pt">Regards,<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:12.0pt">Valentina<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:12.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">&CONTROL<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> calculation = 'scf',<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> restart_mode = 'from_scratch',<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New""> outdir = '',<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> </span><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">pseudo_dir </span><span lang="IT"> </span><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">= '',<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT"> prefix = 'ta2o5' ,<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT"> disk_io = 'default',<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">/<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> &SYSTEM<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> ibrav = 8,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> celldm(1) = 14.241893092,<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New""> celldm(2) = 0.822831603,<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> celldm(3) = 2.39,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> nat = 38,<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New""> ntyp = 2,<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> ecutwfc=70, nbnd=700, occupations='fixed',<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> input_dft = 'PBE0',<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New""> exxdiv_treatment = 'gygi-baldereschi'<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> x_gamma_extrapolation=.true.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> nqx1 = 1 , nqx2 = 1, nqx3 = 1<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"">/<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> &electrons<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> conv_thr=1.0d-9, mixing_beta=0.5<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New""> /<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""> ATOMIC_SPECIES<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">Ta 180.95 Ta.pbe-mt-fhi.UPF<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 15.999 O.pbe-mt-fhi.UPF<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-size:12.0pt" lang="IT"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">ATOMIC_POSITIONS (angstrom)<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">O 0.813278477 4.617988459 8.007774872<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">O 2.023476210 0.776972843 8.441046448<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 1.546871435 2.767467670 7.799599600<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 3.366054079 3.877523758 8.440539307<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 3.843027211 5.867856582 7.799473875<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 5.792152399 5.359043398 8.438587876<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 5.314346183 3.366897623 7.799507537<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O <a href="tel:4.577766398" value="+4577766398" target="_blank">4.577766398</a> 1.516932685 8.008262086<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 7.134074123 2.258690100 8.438344309<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"">Ta 7.612245398 0.266340494 7.800172819<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">O 3.496914324 5.857316984 5.883545751<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">O 5.660946844 3.375012981 5.883534436<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"">O 1.890303432 2.756178342 5.883603671<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">O 7.271488124 0.274248516 5.883520878<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 5.637305636 5.330921586 3.862497327<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 3.523414777 3.905957403 3.865060769<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 0.813798912 4.618557268 3.867613313<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 1.868771197 0.805909423 3.864412229<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O <a href="tel:4.578829938" value="+4578829938" target="_blank">4.578829938</a> 1.517577526 3.866842485<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 7.290961638 2.230024951 3.864847639<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 3.497903745 5.858106076 1.841803379<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 1.888736406 2.757775274 1.841813170<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 5.659923444 3.372905841 1.841275566<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 7.273010266 0.273369852 1.841504469<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 5.792500075 5.359007930 -0.713580871<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 3.366000630 3.876131545 -0.715282591<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 0.813543928 4.618155682 -0.280250553<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 2.025151305 0.776423231 -0.714789822<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O <a href="tel:4.578389288" value="+4578389288" target="_blank">4.578389288</a> 1.516157053 -0.281620473<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">O 7.134187444 2.259560146 -0.714019402<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 3.631274701 5.991239815 3.862567887<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 1.760248756 2.890622602 3.862584360<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 5.528096689 3.245167855 3.862383012<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 7.400881489 0.144629430 3.862458735<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 7.613260471 0.266812681 -0.075602588<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 5.314089138 3.366439123 -0.075243654<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"" lang="IT">Ta 3.843827877 5.867144678 -0.074583652<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">Ta 1.546399836 2.767291744 -0.074953513<u></u><u></u></span></p><p class="MsoNormal" style="text-autospace:none">
<span style="font-size:10.0pt;font-family:"Courrier New""><u></u> <u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New""><u></u> <u></u></span></p><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">K_POINTS {automatic}<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Courrier New"">2 2 1 0 0 0<u></u><u></u></span></p><p class="MsoNormal"><span lang="IT"><u></u> <u></u></span></p><p class="MsoNormal">
<span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="IT">Valentina Dellacą<br>Group Materials Labs<br>PA&CT – Virtual Analysis & Materials Modelling<br><br> <br>Centro Ricerche Fiat S.C.p.A.<br>
Sede legale e amministrativa: Strada Torino, 50<br>10043 Orbassano (TO), Italia<br>Tel <a href="tel:%2B39%20011%209083138" value="+390119083138" target="_blank">+39 011 9083138</a><br>Fax <a href="tel:%2B39%20011%209083666" value="+390119083666" target="_blank">+39 011 9083666</a><br>
<br></span><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""><a href="http://www.crf.it" target="_blank"><span style="color:blue" lang="IT">www.crf.it</span></a></span><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> <span lang="IT"><u></u><u></u></span></span></p>
<p class="MsoNormal"><span lang="IT"><u></u> <u></u></span></p></div></div><br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr">Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>
Mohnish Pandey,<br>PhD Student,<br>Center for Atomic-scale Materials Design,<br>Department of Physics,<br>Technical University of Denmark<br><div>-----------------------------------------------------------------</div></div>
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