<div dir="auto">Hello, <div dir="auto">can you try with a much higher cutoff (100 Ry or more) and see if the lattice parameter improves? I've noticed that sometimes pslibrary pseudos are much a harder than they look, especially when converging stress </div><div dir="auto"><br></div><div dir="auto">Cheers <br><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto<br>Written on a virtual keyboard with real fingers</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Dec 6, 2017 18:32, "Pascal Boulet" <<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear all,<div><br></div><div>We are working on some In-containing semiconductors M(1-x)In(x)L. M is supposed to be a smaller atom than In. We are facing the problem that when we vary x from 0 to 1 the cell parameters is decreasing instead of increasing. Although this may happen, it should not be the case here since ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.</div><div><br></div><div>We have run some calculations on crystal indium using the PSL library pseudo potentials (both PAW and USPP). one of the calculated cell parameters are miles away from the experimental ones:</div><div>exp.: 3.2449 x 3.2449 x 4.9420 angström</div><div>calc.: 3.2715 x 3.2715 x 5.4541 angström</div><div><br></div><div>Does anyone have tested the In pseudo potentials of the PSL library or faced this problem with indium?</div><div><br></div><div>Thank you for your help and time.</div><div><br></div><div>Best regards</div><div><br></div><div>PS1. here are some information from the input file:</div><div><br></div><div> calculation = 'vc-relax’,</div><div><div> etot_conv_thr = 1d-7,</div><div> forc_conv_thr = 5d-5,</div></div><div><div> ibrav = 0,</div><div> nat = 2,</div><div> ntyp = 1,</div><div> ecutwfc = 45.d0,</div><div> ecutrho = 450.d0,</div></div><div> nbnd = 18</div><div><div>&ELECTRONS</div><div> conv_thr = 1d-8,</div></div><div><div>&CELL</div><div> press_conv_thr = 0.01d0,</div><div> cell_factor = 1.5,</div></div><div><div>ATOMIC_SPECIES</div><div>In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF</div><div>K_POINTS automatic</div><div>8 8 4 1 1 1</div></div><div><div>CELL_PARAMETERS angstroms</div><div>3.2449 0. 0.</div><div>0. 3.2449 0.</div><div>0. 0. 4.9420</div><div>ATOMIC_POSITIONS crystal</div><div> In 0.00000000 0.00000000 0.00000000</div><div> In 0.50000000 0.50000000 0.50000000</div></div><div><br></div><div>PS2. And some from the output:</div><div><br></div><div><div> bfgs converged in 18 scf cycles and 15 bfgs steps</div><div> (criteria: energy < 1.0E-07 Ry, force < 5.0E-05Ry/Bohr, cell < 1.0E-02kbar)</div></div><div><div>CELL_PARAMETERS (angstrom)</div><div> 3.271466870 0.000000000 0.000000000</div><div> 0.000000000 3.271466870 0.000000000</div><div> 0.000000000 0.000000000 5.454067219</div></div><div>! total energy = -821.46750731 Ry</div><div>total stress (Ry/bohr**3) (kbar) P= 0.30</div><font color="#888888"><div><br></div><div><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><span style="font-size:16pt;font-family:Mistral">Pascal Boulet</span></div><div><font face="Lucida Handwriting"><span style="font-size:21px">—</span></font></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><em style="color:rgb(34,187,234);font-family:verdana;font-size:11px;line-height:22px">Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY</em></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;font-family:Tahoma,Verdana,Arial,Helvetica,sans-serif;font-size:15px;line-height:22px"><span style="font-size:11px;font-family:verdana">Aix-Marseille University - </span><span style="font-size:11px;font-family:verdana">ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;font-family:Tahoma,Verdana,Arial,Helvetica,sans-serif;font-size:15px;line-height:22px"><span style="font-size:11px;font-family:verdana">Tél: <a href="tel:04%2013%2055%2018%2010" value="+33413551810" target="_blank">+33(0)4 13 55 18 10</a> - Fax : <a href="tel:04%2013%2055%2018%2050" value="+33413551850" target="_blank">+33(0)4 13 55 18 50</a></span></div><div><font face="verdana" style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><span style="font-size:12px;line-height:22px">Site : </span></font><font face="verdana"><font color="#22bbea"><span style="font-size:12px;line-height:20px"><a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos" target="_blank">http://madirel.univ-<wbr>amu.fr/pages_web_BOULET_<wbr>PASCAL/infos</a></span></font><span style="font-size:12px;line-height:22px"> - Email : </span></font><a href="mailto:pascal.boulet@univ-amu.fr" style="color:rgb(34,187,234);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;font-family:verdana;font-size:12px;line-height:20px;text-decoration:none" target="_blank">pascal.boulet@univ-<wbr>amu.fr</a></div><div><br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div><br class="m_-8267968213886342017Apple-interchange-newline">
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