<div dir="ltr">Yes,<div>using pseudopotentials from the SSSP,</div><div><br></div><div>I got 3.170301541 x 3.170301541 x 5.302690101 using 8x8x6 kpoints.</div><div><br></div><div>Did you notice that c/a ratio is nearly constant?</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Dec 7, 2017 at 11:23 AM, Pascal Boulet <span dir="ltr"><<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Nicola,<div><br></div><div>You are right I also noticed that the ‘pseudo' state energies match very well the AE ones. </div><div><br></div><div>Regarding the alloys Vegard’s law should hold according to experimental data. We are indeed using supercells.</div><div><br></div><div>I am currently running tests on pure indium. As mentioned by Paolo, the mass is irrelevant in the results for static calculations (as expected!). I have preliminary results with relativistic+SO calculation that are a bit better:</div><div>3.0786 x 3.0786 x 5.0095</div><div><br></div><div>Recall: </div><span class=""><div>exp.: 3.2449 x 3.2449 x 4.9420</div></span><div>previous calc.: 3.2168 x 3.2168 x 5.3095</div><div><br></div><div>This is obtained with Ecut=50 Ry Ecutrho=500 Ry, 8x8x8 kpts=40 kpts</div><div>With these parameters c improves substantially (1.4% off) but a and c worsen a bit (5% off).</div><div><br></div><div>I am running a test with more kpts first. In a second step I will increase Ecut and Ecutrho and will report to the forum.</div><div><br></div><div>Pascal</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><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><span class=""><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></span><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><span class=""><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></span><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:+33%204%2013%2055%2018%2010" value="+33413551810" target="_blank">+33(0)4 13 55 18 10</a> - Fax : <a href="tel:+33%204%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_-6982181538265079407Apple-interchange-newline">
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<br><div><div>Le 6 déc. 2017 à 23:24, Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>> a écrit :</div><br class="m_-6982181538265079407Apple-interchange-newline"><blockquote type="cite"><br>Dear Pascal,<br><br><br>the comparison with all-electron calculations looks good to me - see<br>here for tests and for the other pseudos:<br><a href="http://materialscloud.org/sssp/results/In_conv_patt.png" target="_blank">http://materialscloud.org/<wbr>sssp/results/In_conv_patt.png</a><br><br>Comparing with expts is more delicate - c/a with PBE is<br>quite a bit off e.g. in ferroelectric perovskites.<br><br>Re the alloy, how are you constructing the intermediate concentrations?<br>Supercells? (Vegard law should hold)<br><br>nicola<br><br>On 06/12/2017 23:03, Paolo Giannozzi wrote:<br><blockquote type="cite">You mean: the value 49.0 here?<br>ATOMIC_SPECIES<br>In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF<br>Iit is used only by molecular dynamics, not by structural optimization.<br><br>I don't remember In to be an especially nasty element, at least for <br>simple III-V compounds like InAs. I would examine the effect of a denser <br>k-point grid, and of spin-orbit<br><br>Paolo<br><br><br>On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah <<a href="mailto:kiterunner7@gmail.com" target="_blank">kiterunner7@gmail.com</a> <br><mailto:<a href="mailto:kiterunner7@gmail.com" target="_blank">kiterunner7@gmail.com</a>><wbr>> wrote:<br><br> Dear Boulet,<br><br> I think I found where the error is. You are using the atomic number<br> of In instead of its atomic mass.<br><br> Regards<br> Saif<br> Department of physics, UFJF, Brazil<br><br><br><br> On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet<br> <<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a> <mailto:<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-<wbr>amu.fr</a>>> wrote:<br><br> Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry<br> and Ecutrho=1200 Ry. I get a slightly better result (but c is<br> still very bad):<br> 3.2168 x 3.2168 x 5.3095<br><br> as compared with:<br> exp.: 3.2449 x 3.2449 x 4.9420 angström<br> previous calc.: 3.2715 x 3.2715 x 5.4541 angström<br><br><br> Best,<br><br> Pascal Boulet<br> —<br> /Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY/<br> Aix-Marseille University - ST JEROME - Avenue Escadrille<br> Normandie Niemen - F-13013 Marseille - FRANCE<br> Tél: <a href="tel:+33%204%2013%2055%2018%2010" value="+33413551810" target="_blank">+33(0)4 13 55 18 10</a> <tel:+33%204%2013%2055%2018%<wbr>2010> - Fax<br> : <a href="tel:+33%204%2013%2055%2018%2050" value="+33413551850" target="_blank">+33(0)4 13 55 18 50</a> <tel:+33%204%2013%2055%2018%<wbr>2050><br> Site : <a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos" target="_blank">http://madirel.univ-amu.fr/<wbr>pages_web_BOULET_PASCAL/infos</a><br> <<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>> -<br> Email : <a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a> <mailto:<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-<wbr>amu.fr</a>><br><br><br><br><br> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a><br> <mailto:<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.<wbr>com</a>>> a écrit :<br><br><blockquote type="cite"> Hello,<br> can you try with a much higher cutoff (100 Ry or more) and see<br> if the lattice parameter improves? I've noticed that sometimes<br> pslibrary pseudos are much a harder than they look, especially<br> when converging stress<br><br> Cheers<br><br> -- <br> Lorenzo Paulatto<br> Written on a virtual keyboard with real fingers<br><br> On Dec 6, 2017 18:32, "Pascal Boulet"<br> <<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-<wbr>amu.fr</a> <mailto:<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-<wbr>amu.fr</a>>><br> wrote:<br><br> Dear all,<br><br> We are working on some In-containing semiconductors<br> M(1-x)In(x)L. M is supposed to be a smaller atom than In.<br> We are facing the problem that when we vary x from 0 to 1<br> the cell parameters is decreasing instead of increasing.<br> Although this may happen, it should not be the case here<br> since ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.<br><br> We have run some calculations on crystal indium using the<br> PSL library pseudo potentials (both PAW and USPP). one of<br> the calculated cell parameters are miles away from the<br> experimental ones:<br> exp.: 3.2449 x 3.2449 x 4.9420 angström<br> calc.: 3.2715 x 3.2715 x 5.4541 angström<br><br> Does anyone have tested the In pseudo potentials of the<br> PSL library or faced this problem with indium?<br><br> Thank you for your help and time.<br><br> Best regards<br><br> PS1. here are some information from the input file:<br><br> calculation = 'vc-relax’,<br> etot_conv_thr = 1d-7,<br> forc_conv_thr = 5d-5,<br> ibrav = 0,<br> nat = 2,<br> ntyp = 1,<br> ecutwfc = 45.d0,<br> ecutrho = 450.d0,<br> nbnd = 18<br> &ELECTRONS<br> conv_thr = 1d-8,<br> &CELL<br> press_conv_thr = 0.01d0,<br> cell_factor = 1.5,<br> ATOMIC_SPECIES<br> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF<br> K_POINTS automatic<br> 8 8 4 1 1 1<br> CELL_PARAMETERS angstroms<br> 3.2449 0. 0.<br> 0. 3.2449 0.<br> 0. 0. 4.9420<br> ATOMIC_POSITIONS crystal<br> In 0.00000000 0.00000000 0.00000000<br> In 0.50000000 0.50000000 0.50000000<br><br> PS2. And some from the output:<br><br> bfgs converged in 18 scf cycles and 15 bfgs steps<br> (criteria: energy < 1.0E-07 Ry, force <<br> 5.0E-05Ry/Bohr, cell < 1.0E-02kbar)<br> CELL_PARAMETERS (angstrom)<br> 3.271466870 0.000000000 0.000000000<br> 0.000000000 3.271466870 0.000000000<br> 0.000000000 0.000000000 5.454067219<br> ! total energy = -821.46750731 Ry<br> total stress (Ry/bohr**3) (kbar) <br> P= 0.30<br><br> Pascal Boulet<br> —<br> /Professor in computational chemistry - DEPARTEMENT OF<br> CHEMISTRY/<br> Aix-Marseille University - ST JEROME - Avenue Escadrille<br> Normandie Niemen - F-13013 Marseille - FRANCE<br> Tél: <a href="tel:+33%204%2013%2055%2018%2010" value="+33413551810" target="_blank">+33(0)4 13 55 18 10</a> <tel:04%2013%2055%2018%2010> -<br> Fax : <a href="tel:+33%204%2013%2055%2018%2050" value="+33413551850" target="_blank">+33(0)4 13 55 18 50</a> <tel:04%2013%2055%2018%2050><br> Site :<br> <a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos" target="_blank">http://madirel.<wbr>univ-amu.fr/pages_web_BOULET_<wbr>PASCAL/infos</a><br> <<a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos" target="_blank">http://madirel.<wbr>univ-amu.fr/pages_web_BOULET_<wbr>PASCAL/infos</a>> -<br> Email : <a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a><br> <mailto:<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.<wbr>boulet@univ-amu.fr</a>><br><br><br><br><br><br> ___________________<wbr>____________________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>><br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/<wbr>mailman/listinfo/pw_forum</a><br> <<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/<wbr>mailman/listinfo/pw_forum</a>><br><br><br> _______________________<wbr>________________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>><br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/<wbr>mailman/listinfo/pw_forum</a><br> <<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/<wbr>mailman/listinfo/pw_forum</a>><br></blockquote><br><br> _______________________<wbr>________________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>><br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/<wbr>mailman/listinfo/pw_forum</a><br> <<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/<wbr>mailman/listinfo/pw_forum</a>><br><br><br><br> ___________________________<wbr>____________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>><br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br> <<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a>><br><br><br><br><br>-- <br>Paolo Giannozzi, Dip. 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Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><br><br><br><br>______________________________<wbr>_________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br><br></blockquote><br><br>-- <br>------------------------------<wbr>------------------------------<wbr>----------<br>Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br><a href="http://theossrv1.epfl.ch/Main/Contact" target="_blank">http://theossrv1.epfl.ch/Main/<wbr>Contact</a> <a href="http://nccr-marvel.ch/en/project" target="_blank">http://nccr-marvel.ch/en/<wbr>project</a><br>______________________________<wbr>_________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a></blockquote></div><br></div></div></div></div><br>______________________________<wbr>_________________<br>
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