<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div>Dear Nicola,</div><div><br></div><div>Yes, indium is metallic. The parameters I use to treat it are:</div><div><div> occupations = 'smearing',</div><div> smearing = 'cold',</div><div> degauss = 0.02,</div></div><div><br></div><div>There are 13 valence electrons in indium and 34 Kohn-Sham states. I have checked the band occupations for all the k-points; at least the two uppermost bands are empty, in most case even more.</div><div><div><br></div></div><div>Here are the results of my tests.</div><div><br></div><div><div>Exp. : 3.2449 x 3.2449 x 4.9420 angstroms</div><div><br></div><div>--------------------------------------------------------------------------</div><div>K-points | Ecut/Ry | Ecutrho/Ry | PSP | Fntal | cell parameters </div><div>--------------------------------------------------------------------------</div><div>8x8x8=40 120 1200 PAW nrel PBE 3.2168 x 5.3095</div><div>8x8x8=40 150 600 NC nrel PBE 3.2213 x 5.3194</div><div>8x8x8=40 50 500 PAW rel+SO PZ 3.0786 x 5.0095</div><div>8x8x8=40 120 1200 PAW rel+SO PZ 3.1032 x 5.0938</div><div>12x12x12=126 50 500 PAW rel+SO PZ 3.1692 x 4.7429</div><div>16x16x16=288 50 500 PAW rel+SO PZ 3.1340 x 4.8412</div><div>12x12x12=126 120 1200 PAW rel+SO PZ 3.2094 x 4.7811</div><div>16x16x16=288 120 1200 PAW rel+SO PZ 3.1647 x 4.9076</div></div><div><br></div><div>The best result is the last one. So the PAW of In is very hard (!) and need a huge amount of k-points… This is the first time I see this problem with a PAW PSP of the library… </div><div><br></div><div>Thank you all for your hints.</div>Pascal<div><br><div apple-content-edited="true">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 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; -webkit-text-stroke-width: 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; -webkit-text-stroke-width: 0px;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 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; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div><font face="verdana" style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 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">http://madirel.univ-amu.fr/pages_web_BOULET_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; -webkit-text-stroke-width: 0px; font-family: verdana; font-size: 12px; line-height: 20px; text-decoration: none;">pascal.boulet@univ-amu.fr</a></div><div><br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div><br class="Apple-interchange-newline">
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<br><div><div>Le 7 déc. 2017 à 17:35, Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><br>Thanks Pascal - this is metallic,<br>and you are using smearing, correct? Something like 0.02 Ry, and<br>Marzari-Vanderbilt cold smearing?<br><br>Also, how many electrons does your pseudo have? Do you have enough bands<br>(i.e. are the top ones empty)?<br><br>nicola<br><br><br><br>On 07/12/2017 14:23, Pascal Boulet wrote:<br><blockquote type="cite">Dear Nicola,<br>You are right I also noticed that the ‘pseudo' state energies match very well the AE ones.<br>Regarding the alloys Vegard’s law should hold according to experimental data. We are indeed using supercells.<br>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:<br>3.0786 x 3.0786 x 5.0095<br>Recall:<br>exp.: 3.2449 x 3.2449 x 4.9420<br>previous calc.: 3.2168 x 3.2168 x 5.3095<br>This is obtained with Ecut=50 Ry Ecutrho=500 Ry, 8x8x8 kpts=40 kpts<br>With these parameters c improves substantially (1.4% off) but a and c worsen a bit (5% off).<br>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.<br>Pascal<br>Pascal Boulet<br>—<br>/Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY/<br>Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE<br>Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>Site : <a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos">http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos</a> - Email : <a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a> <<a href="mailto:pascal.boulet@univ-amu.fr">mailto:pascal.boulet@univ-amu.fr</a>><br>Le 6 déc. 2017 à 23:24, Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a> <<a href="mailto:nicola.marzari@epfl.ch">mailto:nicola.marzari@epfl.ch</a>>> a écrit :<br><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">http://materialscloud.org/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 <kiterunner7@gmail.com<br><mailto:kiterunner7@gmail.com>> 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> <pascal.boulet@univ-amu.fr <mailto:pascal.boulet@univ-amu.fr>> 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: +33(0)4 13 55 18 10 <tel:+33%204%2013%2055%2018%2010> - Fax<br> : +33(0)4 13 55 18 50 <tel:+33%204%2013%2055%2018%2050><br> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos<br> <http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos> -<br> Email : pascal.boulet@univ-amu.fr <mailto:pascal.boulet@univ-amu.fr><br><br><br><br><br> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <paulatz@gmail.com<br> <mailto:paulatz@gmail.com>> 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> <pascal.boulet@univ-amu.fr <mailto:pascal.boulet@univ-amu.fr>><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: +33(0)4 13 55 18 10 <tel:04%2013%2055%2018%2010> -<br> Fax : +33(0)4 13 55 18 50 <tel:04%2013%2055%2018%2050><br> Site :<br> http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos<br> <http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos> -<br> Email : pascal.boulet@univ-amu.fr<br> <mailto:pascal.boulet@univ-amu.fr><br><br><br><br><br><br> _______________________________________________<br> Pw_forum mailing list<br> Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org><br> http://pwscf.org/mailman/listinfo/pw_forum<br> <http://pwscf.org/mailman/listinfo/pw_forum><br><br><br> _______________________________________________<br> Pw_forum mailing list<br> Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org><br> http://pwscf.org/mailman/listinfo/pw_forum<br> <http://pwscf.org/mailman/listinfo/pw_forum><br></blockquote><br><br> _______________________________________________<br> Pw_forum mailing list<br> Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org><br> http://pwscf.org/mailman/listinfo/pw_forum<br> <http://pwscf.org/mailman/listinfo/pw_forum><br><br><br><br> _______________________________________________<br> Pw_forum mailing list<br> Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org><br> http://pwscf.org/mailman/listinfo/pw_forum<br> <http://pwscf.org/mailman/listinfo/pw_forum><br><br><br><br><br>-- <br>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br><br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum<br><br></blockquote><br><br>-- <br>----------------------------------------------------------------------<br>Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project<br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum<br></blockquote></blockquote><br><br>-- <br>----------------------------------------------------------------------<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">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project">http://nccr-marvel.ch/en/project</a><br></blockquote></div><br></div></body></html>