<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1447840424859_2962"><span id="yui_3_16_0_1_1447840424859_3909">Hello,</span></div><div id="yui_3_16_0_1_1447840424859_3132"><span id="yui_3_16_0_1_1447840424859_3286">I would like to ask if it is possible to restart a job in Fermi changing the mixing_beta parameter.</span></div><div dir="ltr" id="yui_3_16_0_1_1447840424859_3444"><span id="yui_3_16_0_1_1447840424859_3286">Is the job going to restart with the new file the I put without an error or will keep using the initial parameter ? </span></div><div id="yui_3_16_0_1_1447840424859_5150" dir="ltr"><span id="yui_3_16_0_1_1447840424859_3286"> Fatema</span></div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font face="Arial" size="2"> On Tuesday, November 17, 2015 12:00 PM, "pw_forum-request@pwscf.org" <pw_forum-request@pwscf.org> wrote:<br></font></div> <br><br> <div class="y_msg_container">Send Pw_forum mailing list submissions to<br> <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br><br>To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>or, via email, send a message with subject or body 'help' to<br> <a ymailto="mailto:pw_forum-request@pwscf.org" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br><br>You can reach the person managing the list at<br> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br><br>When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br><br>Today's Topics:<br><br> 1. adding vacuum (Jaret Qi)<br> 2. Re: adding vacuum (Pascal Boulet)<br> 3. About the coupling of atoms with the vacancy (Pankaj Sahota)<br> 4. Re: adding vacuum (Jaret Qi)<br> 5. Re: adding vacuum (Nicola Marzari)<br> 6. Re: adding vacuum (Axel Kohlmeyer)<br> 7. Re: adding vacuum (Jaret Qi)<br> 8. SCF convergence problem of the charged system in Continuum<br> Solvation (Environ) (Yang, Chi-Ta)<br> 9. Re: About the coupling of atoms with the vacancy<br> (stefano de gironcoli)<br> 10. Wannier-2.0.1:-Reg (Suresh A)<br> 11. Re: adding vacuum (Pascal Boulet)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Mon, 16 Nov 2015 15:40:14 +0000 (UTC)<br>From: Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>><br>Subject: [Pw_forum] adding vacuum<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a ymailto="mailto:334504350.4498979.1447688414815.JavaMail.yahoo@mail.yahoo.com" href="mailto:334504350.4498979.1447688414815.JavaMail.yahoo@mail.yahoo.com">334504350.4498979.1447688414815.JavaMail.yahoo@mail.yahoo.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Hello all,I am trying to minimize the interaction between my system and its periodic images. To do so, I introduced a layer of vacuum along the z-axis by increasing the lattice vector along the z-axis by 4A. At the same time, I fixed it by using this parameter: cell_dofree='2Dxy',But I have noticed atoms that are close to the vacuum move along the z-axis and vacuum is decreasing, is this wrong or I should use different cell_dofree?note:relaxation still ongoing, not relaxed yet.<br><br>JARET,ASU<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20151116/350eb13e/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20151116/350eb13e/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 2<br>Date: Mon, 16 Nov 2015 17:26:57 +0100<br>From: Pascal Boulet <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>Subject: Re: [Pw_forum] adding vacuum<br>To: Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>>, PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:BA43319A-9FC1-4128-AEC8-106440D93982@univ-amu.fr" href="mailto:BA43319A-9FC1-4128-AEC8-106440D93982@univ-amu.fr">BA43319A-9FC1-4128-AEC8-106440D93982@univ-amu.fr</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Hello,<br><br>4 angstroms wide seems to be very small for the vacuum. As a rule of thumb you should use at least 2.5 times the thickness of your slab. This is what we observed in the calculations of semiconductor slabs. This has to be tested.<br><br>Pascal<br><br>Le 16 nov. 2015 ? 16:40, Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>> a ?crit :<br><br>> Hello all,<br>> I am trying to minimize the interaction between my system and its periodic images. To do so, I introduced a layer of vacuum along the z-axis by increasing the lattice vector along the z-axis by 4A. At the same time, I fixed it by using this parameter: cell_dofree='2Dxy',<br>> But I have noticed atoms that are close to the vacuum move along the z-axis and vacuum is decreasing, is this wrong or I should use different cell_dofree?<br>> note:relaxation still ongoing, not relaxed yet.<br>> <br>> <br>> JARET,<br>> ASU<br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>--<br>Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE<br>Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille<br>T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>Site : <a href="http://allos.up.univ-mrs.fr/pascal" target="_blank">http://allos.up.univ-mrs.fr/pascal </a>- Email : <a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a><br>Afin de respecter l'environnement, merci de n'imprimer cet email que si n?cessaire.<br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20151116/76eaeb94/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20151116/76eaeb94/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 3<br>Date: Mon, 16 Nov 2015 10:48:19 -0600<br>From: Pankaj Sahota <<a ymailto="mailto:pankajsahota@gmail.com" href="mailto:pankajsahota@gmail.com">pankajsahota@gmail.com</a>><br>Subject: [Pw_forum] About the coupling of atoms with the vacancy<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a ymailto="mailto:531FFBED-835D-40AD-9966-E1B47447A39F@gmail.com" href="mailto:531FFBED-835D-40AD-9966-E1B47447A39F@gmail.com">531FFBED-835D-40AD-9966-E1B47447A39F@gmail.com</a>><br>Content-Type: text/plain; charset=utf-8<br><br>Hello everybody,<br>Can anybody explain me what the nature of coupling of an atom?s moment with the nearby vacancy means? To decide the nature of interaction between two atoms, we need to have the presence of charge, but in case of vacancy, how can we say whether, the interaction is ferro or antiferromagnetic?<br><br>Thanks in advance<br>Pankaj<br><br><br>------------------------------<br><br>Message: 4<br>Date: Mon, 16 Nov 2015 20:17:45 +0000 (UTC)<br>From: Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>><br>Subject: Re: [Pw_forum] adding vacuum<br>To: Pascal Boulet <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>>, PWSCF Forum<br> <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a ymailto="mailto:700700870.4640448.1447705065944.JavaMail.yahoo@mail.yahoo.com" href="mailto:700700870.4640448.1447705065944.JavaMail.yahoo@mail.yahoo.com">700700870.4640448.1447705065944.JavaMail.yahoo@mail.yahoo.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>but that will cost time! <br> <br><br><br> On Monday, November 16, 2015 9:26 AM, Pascal Boulet <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br> <br><br> Hello,<br>4 angstroms wide seems to be very small for the vacuum. As a rule of thumb you should use at least 2.5 times the thickness of your slab. This is what we observed in the calculations of semiconductor slabs. This has to be tested.<br>Pascal<br>Le 16 nov. 2015 ? 16:40, Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>> a ?crit :<br><br>Hello all,I am trying to minimize the interaction between my system and its periodic images. To do so, I introduced a layer of vacuum along the z-axis by increasing the lattice vector along the z-axis by 4A. At the same time, I fixed it by using this parameter: cell_dofree='2Dxy',But I have noticed atoms that are close to the vacuum move along the z-axis and vacuum is decreasing, is this wrong or I should use different cell_dofree?note:relaxation still ongoing, not relaxed yet.<br><br>JARET,ASU_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>--<br>Pascal Boulet?-?MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIEAix-Marseille Universit? -?ST JEROME - Avenue Escadrille Normandie Niemen - 13013 MarseilleT?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50Site?:?<a href="http://allos.up.univ-mrs.fr/pascal?-" target="_blank">http://allos.up.univ-mrs.fr/pascal?- </a>Email?:?<a ymailto="mailto:pascal.boulet@univ-amu.frAfin" href="mailto:pascal.boulet@univ-amu.frAfin">pascal.boulet@univ-amu.frAfin</a> de respecter l'environnement, merci de n'imprimer cet email que si n?cessaire.<br><br><br> <br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20151116/f901748a/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20151116/f901748a/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 5<br>Date: Mon, 16 Nov 2015 21:30:56 +0100<br>From: Nicola Marzari <<a ymailto="mailto:nicola.marzari@epfl.ch" href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>><br>Subject: Re: [Pw_forum] adding vacuum<br>To: Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>>, PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>,<br> Pascal Boulet <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>Message-ID: <<a ymailto="mailto:564A3D00.1040603@epfl.ch" href="mailto:564A3D00.1040603@epfl.ch">564A3D00.1040603@epfl.ch</a>><br>Content-Type: text/plain; charset=windows-1252; format=flowed<br><br>On 16/11/2015 21:17, Jaret Qi wrote:<br>> but that will cost time!<br><br>you are right! just keep the 4 angstroms, no one will notice.<br><br>(actually, skip the calculations altogether, and make up some<br>plausible numbers in your paper - that will be even faster).<br><br> nicola<br><br>><br>><br>><br>> On Monday, November 16, 2015 9:26 AM, Pascal Boulet<br>> <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br>><br>><br>> Hello,<br>><br>> 4 angstroms wide seems to be very small for the vacuum. As a rule of<br>> thumb you should use at least 2.5 times the thickness of your slab. This<br>> is what we observed in the calculations of semiconductor slabs. This has<br>> to be tested.<br>><br>> Pascal<br>><br>> Le 16 nov. 2015 ? 16:40, Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a><br>> <mailto:<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>>> a ?crit :<br>><br>>> Hello all,<br>>> I am trying to minimize the interaction between my system and its<br>>> periodic images. To do so, I introduced a layer of vacuum along the<br>>> z-axis by increasing the lattice vector along the z-axis by 4A. At the<br>>> same time, I fixed it by using this parameter: cell_dofree='2Dxy',<br>>> But I have noticed atoms that are close to the vacuum move along the<br>>> z-axis and vacuum is decreasing, is this wrong or I should use<br>>> different cell_dofree?<br>>> note:relaxation still ongoing, not relaxed yet.<br>>><br>>><br>>> JARET,<br>>> ASU<br>>> _______________________________________________<br>>> Pw_forum mailing list<br>>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br>> --<br>> Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/<br>> Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie<br>> Niemen - 13013 Marseille<br>> T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>> Site : <a href="http://allos.up.univ-mrs.fr/pascal" target="_blank">http://allos.up.univ-mrs.fr/pascal </a>- Email :<br>> <a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a> <mailto:<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>> /Afin de respecter l'environnement, merci de n'imprimer cet email que si<br>> n?cessaire./<br>><br>><br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><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" target="_blank">http://theossrv1.epfl.ch/Main/Contact </a><a href="http://nccr-marvel.ch/en/project" target="_blank">http://nccr-marvel.ch/en/project</a><br><br><br>------------------------------<br><br>Message: 6<br>Date: Mon, 16 Nov 2015 15:46:04 -0500<br>From: Axel Kohlmeyer <<a ymailto="mailto:akohlmey@gmail.com" href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a>><br>Subject: Re: [Pw_forum] adding vacuum<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <CADTmJ6HY1-qbd+8djTvYjNE8Oi4JWHkWtEJk4Wpbjdr+pM+<a ymailto="mailto:KWQ@mail.gmail.com" href="mailto:KWQ@mail.gmail.com">KWQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset=UTF-8<br><br>On Mon, Nov 16, 2015 at 3:30 PM, Nicola Marzari <<a ymailto="mailto:nicola.marzari@epfl.ch" href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>> wrote:<br>> On 16/11/2015 21:17, Jaret Qi wrote:<br>>> but that will cost time!<br>><br>> you are right! just keep the 4 angstroms, no one will notice.<br>><br>> (actually, skip the calculations altogether, and make up some<br>> plausible numbers in your paper - that will be even faster).<br><br>right! after all, we already know that the answer to the ultimate<br>question about life, the universe and everything is 42. ;-)<br><br>axel.<br><br><br>><br>> nicola<br>><br>>><br>>><br>>><br>>> On Monday, November 16, 2015 9:26 AM, Pascal Boulet<br>>> <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br>>><br>>><br>>> Hello,<br>>><br>>> 4 angstroms wide seems to be very small for the vacuum. As a rule of<br>>> thumb you should use at least 2.5 times the thickness of your slab. This<br>>> is what we observed in the calculations of semiconductor slabs. This has<br>>> to be tested.<br>>><br>>> Pascal<br>>><br>>> Le 16 nov. 2015 ? 16:40, Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a><br>>> <mailto:<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>>> a ?crit :<br>>><br>>>> Hello all,<br>>>> I am trying to minimize the interaction between my system and its<br>>>> periodic images. To do so, I introduced a layer of vacuum along the<br>>>> z-axis by increasing the lattice vector along the z-axis by 4A. At the<br>>>> same time, I fixed it by using this parameter: cell_dofree='2Dxy',<br>>>> But I have noticed atoms that are close to the vacuum move along the<br>>>> z-axis and vacuum is decreasing, is this wrong or I should use<br>>>> different cell_dofree?<br>>>> note:relaxation still ongoing, not relaxed yet.<br>>>><br>>>><br>>>> JARET,<br>>>> ASU<br>>>> _______________________________________________<br>>>> Pw_forum mailing list<br>>>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>>><br>>> --<br>>> Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/<br>>> Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie<br>>> Niemen - 13013 Marseille<br>>> T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>>> Site : <a href="http://allos.up.univ-mrs.fr/pascal" target="_blank">http://allos.up.univ-mrs.fr/pascal </a>- Email :<br>>> <a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a> <mailto:<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>>> /Afin de respecter l'environnement, merci de n'imprimer cet email que si<br>>> n?cessaire./<br>>><br>>><br>>><br>>><br>>><br>>> _______________________________________________<br>>> Pw_forum mailing list<br>>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>>><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" target="_blank">http://theossrv1.epfl.ch/Main/Contact </a><a href="http://nccr-marvel.ch/en/project" target="_blank">http://nccr-marvel.ch/en/project</a><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br><br><br>-- <br>Dr. Axel Kohlmeyer <a ymailto="mailto:akohlmey@gmail.com" href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>College of Science & Technology, Temple University, Philadelphia PA, USA<br>International Centre for Theoretical Physics, Trieste. Italy.<br><br><br><br>------------------------------<br><br>Message: 7<br>Date: Mon, 16 Nov 2015 20:49:43 +0000 (UTC)<br>From: Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>><br>Subject: Re: [Pw_forum] adding vacuum<br>To: Nicola Marzari <<a ymailto="mailto:nicola.marzari@epfl.ch" href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>>, PWSCF Forum<br> <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>, Pascal Boulet <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>Message-ID:<br> <<a ymailto="mailto:1815771229.4690812.1447706983211.JavaMail.yahoo@mail.yahoo.com" href="mailto:1815771229.4690812.1447706983211.JavaMail.yahoo@mail.yahoo.com">1815771229.4690812.1447706983211.JavaMail.yahoo@mail.yahoo.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>To make it clear, I am not adding vacuum to isolate my system like in graphene where we make the z-axis large enough to make it graphene not graphite. My system is a (001) interface between semi-metallic and semiconductor, so i am trying to minimize the interaction along the interface which is along the z-axis and study some properties and match it with experimental results. I need a reasonable vacuum so I began with 4A.<br> <br><br><br><br> On Monday, November 16, 2015 1:31 PM, Nicola Marzari <<a ymailto="mailto:nicola.marzari@epfl.ch" href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>> wrote:<br> <br><br> On 16/11/2015 21:17, Jaret Qi wrote:<br>> but that will cost time!<br><br>you are right! just keep the 4 angstroms, no one will notice.<br><br>(actually, skip the calculations altogether, and make up some<br>plausible numbers in your paper - that will be even faster).<br><br>??? ??? ??? nicola<br><br>><br>><br>><br>> On Monday, November 16, 2015 9:26 AM, Pascal Boulet<br>> <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br>><br>><br>> Hello,<br>><br>> 4 angstroms wide seems to be very small for the vacuum. As a rule of<br>> thumb you should use at least 2.5 times the thickness of your slab. This<br>> is what we observed in the calculations of semiconductor slabs. This has<br>> to be tested.<br>><br>> Pascal<br>><br>> Le 16 nov. 2015 ? 16:40, Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a><br>> <mailto:<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>>> a ?crit :<br>><br>>> Hello all,<br>>> I am trying to minimize the interaction between my system and its<br>>> periodic images. To do so, I introduced a layer of vacuum along the<br>>> z-axis by increasing the lattice vector along the z-axis by 4A. At the<br>>> same time, I fixed it by using this parameter: cell_dofree='2Dxy',<br>>> But I have noticed atoms that are close to the vacuum move along the<br>>> z-axis and vacuum is decreasing, is this wrong or I should use<br>>> different cell_dofree?<br>>> note:relaxation still ongoing, not relaxed yet.<br>>><br>>><br>>> JARET,<br>>> ASU<br>>> _______________________________________________<br>>> Pw_forum mailing list<br>>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br>> --<br>> Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/<br>> Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie<br>> Niemen - 13013 Marseille<br>> T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>> Site : <a href="http://allos.up.univ-mrs.fr/pascal" target="_blank">http://allos.up.univ-mrs.fr/pascal </a>- Email :<br>> <a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a> <mailto:<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>> /Afin de respecter l'environnement, merci de n'imprimer cet email que si<br>> n?cessaire./<br>><br>><br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><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" target="_blank">http://theossrv1.epfl.ch/Main/Contact </a><a href="http://nccr-marvel.ch/en/project" target="_blank">http://nccr-marvel.ch/en/project</a><br><br><br> <br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20151116/1b0a1d61/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20151116/1b0a1d61/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 8<br>Date: Mon, 16 Nov 2015 21:38:06 +0000<br>From: "Yang, Chi-Ta" <<a ymailto="mailto:chita-yang@uiowa.edu" href="mailto:chita-yang@uiowa.edu">chita-yang@uiowa.edu</a>><br>Subject: [Pw_forum] SCF convergence problem of the charged system in<br> Continuum Solvation (Environ)<br>To: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a ymailto="mailto:BN3PR0401MB120370367A11A15F2A25573C8E150@BN3PR0401MB1203.namprd04.prod.outlook.com" href="mailto:BN3PR0401MB120370367A11A15F2A25573C8E150@BN3PR0401MB1203.namprd04.prod.outlook.com">BN3PR0401MB120370367A11A15F2A25573C8E150@BN3PR0401MB1203.namprd04.prod.outlook.com</a>><br> <br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear all,<br><br><br>I am trying to study the dihydrogen phosphate adsorption on LiCoO2 in water environment, but having difficulty getting the SCF converged.<br><br>As suggested, I have changed ecutrho, mixing_beta, mixing_mode, degauss, and increase mixing_ndim & nbnd, but still not working.<br><br><br>Could anyone please help ~<br><br>Below are my Environ.in and input file. Shown in the very bottom are part of the "estimated scf accuracy" after 100 iterations.<br><br><br>Thanks a lot,<br><br>Chi-Ta Yang<br><br>University of Iowa<br><br><br>...............................<br><br><br>&Environ<br> !<br> environ_type = 'input'<br> environ_thr=1.d0<br> eps_mode='full'<br> tolrhopol = 5.D-13<br> mixrhopol = 0.6<br> env_static_permittivity = 80<br> env_surface_tension = 0.D0<br> env_pressure = 0.D0<br> !<br>/<br>..............................<br><br>&CONTROL<br> calculation = 'relax',<br> prefix = 'LiCoO2_b',<br> pseudo_dir = '/import/u/u1/uaf/uacyang1/PP',<br> outdir = './temp/',<br> !restart_mode = 'restart',<br>/<br>&SYSTEM<br> ibrav = 4,<br> celldm(1) = 10.772935768,<br> celldm(3) = 6.000000000,<br> nat = 62,<br> ntyp = 5,<br> tot_charge = -2,<br> ecutwfc = 40,<br> ecutrho = 480,<br> occupations = 'smearing',<br> smearing = 'mv',<br> degauss = 0.03,<br> nspin = 1,<br> assume_isolated= 'slabz'<br> nbnd=260<br>/<br>&ELECTRONS<br> electron_maxstep = 100,<br> diagonalization = 'cg',<br> conv_thr = 1.d-6,<br> mixing_mode='local-TF'<br> mixing_beta = 0.1,<br> mixing_ndim=12<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br> Co 1.00 Co.pbe-nd-rrkjus.UPF<br> O 1.00 O.pbe-rrkjus.UPF<br> H 1.00 H.pbe-van_ak.UPF<br> Li 1.00 Li.pbe-n-van.UPF<br> P 1.00 P.pbe-van_ak.UPF<br>ATOMIC_POSITIONS {angstrom}<br>O -2.013052208 4.394730956 -3.412139570<br>H -1.646168388 3.492905156 -3.334420757<br>O -0.982358582 0.725048315 -2.409935868<br>P 0.309275214 -0.126797993 -1.915310106<br>H -1.586454203 0.963612389 -1.673875637<br>O 1.320874748 0.767303347 -1.243788535<br>O 2.765283447 3.534337670 -1.207680525<br>H 1.405657379 0.835355246 0.238139354<br>H 2.829005124 3.380580613 0.239042736<br>O 1.423999636 0.858872404 1.284300305<br>O 4.261014423 0.865623952 1.327107419<br>O -0.014290678 3.333755297 1.349240393<br>O 2.846080466 3.327705005 1.289626533<br>Co -0.026553881 1.694252973 2.236598106<br>Co 2.862404124 1.673228403 2.247837242<br>Co -1.413469934 4.141678907 2.252993335<br>Co 1.400118971 4.163981595 2.238637018<br>O -0.005317417 0.037424429 3.287020389<br>O 2.843398269 0.040089478 3.266756910<br>O -1.433413640 2.504980693 3.266974623<br>O 1.421273301 2.503834068 3.285833005<br>Li 1.409779178 0.862134868 4.569440971<br>Li 4.289140705 0.839787792 4.584614816<br>Li 0.015168233 3.306784508 4.582886005<br>Li 2.833475466 3.328075914 4.569639359<br>O -0.002444537 1.648017108 5.894970935<br>O 2.850153791 1.646694828 5.892384953<br>O -1.425276503 4.115074155 5.892559603<br>O 1.422608974 4.116229771 5.894895924<br>Co -0.000480201 0.000163159 6.901918871<br>Co 2.850034898 0.000098025 6.901829836<br>Co -1.425664627 2.468478082 6.901862639<br>Co 1.424844280 2.468644544 6.901745522<br>O 1.426907608 0.821314982 7.909147218<br>O 4.274128261 0.821858460 7.911878159<br>O -0.000660753 3.290096800 7.911159586<br>O 2.851409162 3.288756016 7.909190076<br>Li 0.019808652 1.612143974 9.238385935<br>Li 2.837447459 1.634005612 9.222662693<br>Li -1.436345558 4.101310922 9.221363049<br>Li 1.443075369 4.078011971 9.239092537<br>O 1.430212295 2.433434981 10.528864611<br>O 4.284953479 2.431366997 10.546263749<br>O 0.008751740 4.897005802 10.546693189<br>O 2.856335029 4.899698592 10.526937960<br>Co 1.451513725 0.773198385 11.576411744<br>Co 4.265219926 0.795151595 11.563125488<br>Co -0.011188321 3.263544923 11.567906287<br>Co 2.878008832 3.242192999 11.578816714<br>O 0.005577841 1.608346799 12.527810165<br>O 2.866026248 1.602806828 12.466732342<br>O -1.409998439 4.071574946 12.485929453<br>O 1.427569909 4.077565821 12.535577586<br>H 0.021714113 1.551548591 13.578961111<br>H 1.445536592 4.098538522 13.579759895<br>O 0.084217896 1.396751579 15.024611916<br>O 1.532213522 4.162477479 15.077833044<br>H -1.258971695 3.974491186 15.513986838<br>P 5.392138948 0.125934082 15.743022733<br>O -1.866564100 4.215813663 16.245949202<br>H 4.494878527 1.451788284 17.157643942<br>O 4.865578267 0.552059651 17.237781886<br>K_POINTS {automatic}<br> 4 4 1 1 1 1<br><br><br>...............................<br> estimated scf accuracy < 317.14072648 Ry<br> estimated scf accuracy < 160.72387516 Ry<br> estimated scf accuracy < 192.39009592 Ry<br> estimated scf accuracy < 92.22211467 Ry<br> estimated scf accuracy < 6.12788557 Ry<br> estimated scf accuracy < 8.07289150 Ry<br> estimated scf accuracy < 8.54947204 Ry<br> estimated scf accuracy < 23.65993747 Ry<br> estimated scf accuracy < 11.66848420 Ry<br> estimated scf accuracy < 199.22932437 Ry<br> estimated scf accuracy < 126.14325291 Ry<br> estimated scf accuracy < 41.68461601 Ry<br> estimated scf accuracy < 38.22909919 Ry<br> estimated scf accuracy < 28.56047317 Ry<br> estimated scf accuracy < 54.79317122 Ry<br> estimated scf accuracy < 57.60618358 Ry<br> estimated scf accuracy < 27.00069174 Ry<br> estimated scf accuracy < 37.99145505 Ry<br> estimated scf accuracy < 104.39434505 Ry<br> estimated scf accuracy < 131.91165554 Ry<br> estimated scf accuracy < 89.15233554 Ry<br> estimated scf accuracy < 3.82170490 Ry<br> estimated scf accuracy < 2.77485238 Ry<br> estimated scf accuracy < 1.07485998 Ry<br> estimated scf accuracy < 1.52115316 Ry<br> estimated scf accuracy < 2.75331246 Ry<br> estimated scf accuracy < 2.67842347 Ry<br> estimated scf accuracy < 1.25530033 Ry<br> estimated scf accuracy < 1.28041578 Ry<br> estimated scf accuracy < 0.98677839 Ry<br> estimated scf accuracy < 1507.30242084 Ry<br> estimated scf accuracy < 1504.25981314 Ry<br> estimated scf accuracy < 1505.41883928 Ry<br> estimated scf accuracy < 1470.99080902 Ry<br> estimated scf accuracy < 1494.37056195 Ry<br> estimated scf accuracy < 1513.67488930 Ry<br> estimated scf accuracy < 1511.71657016 Ry<br> estimated scf accuracy < 1507.63130469 Ry<br> estimated scf accuracy < 1481.86129876 Ry<br> estimated scf accuracy < 1480.44670056 Ry<br> estimated scf accuracy < 1488.43838425 Ry<br> estimated scf accuracy < 1508.81905891 Ry<br> estimated scf accuracy < 1510.20884399 Ry<br> estimated scf accuracy < 535.96634761 Ry<br> estimated scf accuracy < 626.14631876 Ry<br> estimated scf accuracy < 622.68091534 Ry<br> estimated scf accuracy < 416.09289558 Ry<br> estimated scf accuracy < 201.78157150 Ry<br> estimated scf accuracy < 61.25426088 Ry<br> estimated scf accuracy < 29.96644383 Ry<br> estimated scf accuracy < 16.67869693 Ry<br> estimated scf accuracy < 13.58895109 Ry<br> estimated scf accuracy < 7.38429878 Ry<br> estimated scf accuracy < 5.84779665 Ry<br><br><br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20151116/03abdb6b/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20151116/03abdb6b/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 9<br>Date: Tue, 17 Nov 2015 00:58:51 +0100<br>From: stefano de gironcoli <<a ymailto="mailto:degironc@sissa.it" href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>Subject: Re: [Pw_forum] About the coupling of atoms with the vacancy<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a ymailto="mailto:564A6DBB.1020604@sissa.it" href="mailto:564A6DBB.1020604@sissa.it">564A6DBB.1020604@sissa.it</a>><br>Content-Type: text/plain; charset=utf-8; format=flowed<br><br>On 16/11/2015 17:48, Pankaj Sahota wrote:<br>> Hello everybody,<br>> Can anybody explain me what the nature of coupling of an atom?s moment with the nearby vacancy means? To decide the nature of interaction between two atoms, we need to have the presence of charge, but in case of vacancy, how can we say whether, the interaction is ferro or antiferromagnetic?<br><br>i don't know the detail of your system but can imagine that if the <br>vacancy localizes some electronic state around its location and the <br>system is magnetic then the the question of whether the coupling with <br>the surrounding atoms is ferro or antiferro can make sense.<br><br>stefano<br><br>><br>> Thanks in advance<br>> Pankaj<br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br><br><br>------------------------------<br><br>Message: 10<br>Date: Tue, 17 Nov 2015 10:41:28 +0530<br>From: Suresh A <<a ymailto="mailto:suresh2007pgp19@gmail.com" href="mailto:suresh2007pgp19@gmail.com">suresh2007pgp19@gmail.com</a>><br>Subject: [Pw_forum] Wannier-2.0.1:-Reg<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br> <CAE_UR+VX6hiySWZkVQYPLbMs+<a ymailto="mailto:DAnJiZ4yGrRKGuLUY0-xAFsqQ@mail.gmail.com" href="mailto:DAnJiZ4yGrRKGuLUY0-xAFsqQ@mail.gmail.com">DAnJiZ4yGrRKGuLUY0-xAFsqQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Respected Experts/Friends,<br> I installed Quantum espresso-5.2.1<br>and Wannier90-2.0.1 seperately in my system. Already wannier90-1.2 is<br>installed in quantum espresso-5.2.1 thus bin directory contains<br>pw2wannier.x executable.<br>I tried to calculate transport properties of silicon which is in<br>wannier90-2.0.1/examples/example16-withqe. The procedure for calculating<br>silicon transport properties as it is in tutorial guide is as follows<br>1. pw.x < Si.scf > scf.out<br>2. pw.x < Si.nscf > nscf.out<br><br><br><br>*3. wannier90.x -pp Si4. pw2wannier90.x < Si.pw2wan > pw2wan.out5.<br>wannier90.x Si6. postw90.x Si*<br><br><br>For my calculation i used wannier90.x & postw90.x which is presented in<br>wannier90-2.0.1 folder and pw2wannier.x which is in quantum espresso-5.2.1<br>folder. I used this because when i use wannier90.x which is in quantum<br>espresso-5.2.1 folder it shows error as boltzwann is not implemented in<br>wannier90-1.0. Is my procedure to calculate transport properties for<br>example16-withqe is right?<br><br><br>Thank you<br> With Regards,<br>A.Suresh,<br>Research Scholar,<br>Madurai Kamaraj University,<br>Madurai.<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20151117/76aa6e47/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20151117/76aa6e47/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 11<br>Date: Tue, 17 Nov 2015 08:35:16 +0100<br>From: Pascal Boulet <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>Subject: Re: [Pw_forum] adding vacuum<br>To: Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>><br>Cc: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>, Nicola Marzari<br> <<a ymailto="mailto:nicola.marzari@epfl.ch" href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>><br>Message-ID: <<a ymailto="mailto:8EA59E93-4451-417E-9954-9AA4B8FDBC4B@univ-amu.fr" href="mailto:8EA59E93-4451-417E-9954-9AA4B8FDBC4B@univ-amu.fr">8EA59E93-4451-417E-9954-9AA4B8FDBC4B@univ-amu.fr</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>So, I think in this case you should also relax the z-axis: The system tends to fill the vacuum by moving atoms since it cannot adapt the cell parameter.<br><br>Pascal<br><br>Le 16 nov. 2015 ? 21:49, Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>> a ?crit :<br><br>> To make it clear, I am not adding vacuum to isolate my system like in graphene where we make the z-axis large enough to make it graphene not graphite. My system is a (001) interface between semi-metallic and semiconductor, so i am trying to minimize the interaction along the interface which is along the z-axis and study some properties and match it with experimental results. I need a reasonable vacuum so I began with 4A.<br>> <br>> <br>> <br>> <br>> <br>> On Monday, November 16, 2015 1:31 PM, Nicola Marzari <<a ymailto="mailto:nicola.marzari@epfl.ch" href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>> wrote:<br>> <br>> <br>> On 16/11/2015 21:17, Jaret Qi wrote:<br>> > but that will cost time!<br>> <br>> you are right! just keep the 4 angstroms, no one will notice.<br>> <br>> (actually, skip the calculations altogether, and make up some<br>> plausible numbers in your paper - that will be even faster).<br>> <br>> nicola<br>> <br>> ><br>> ><br>> ><br>> > On Monday, November 16, 2015 9:26 AM, Pascal Boulet<br>> > <<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br>> ><br>> ><br>> > Hello,<br>> ><br>> > 4 angstroms wide seems to be very small for the vacuum. As a rule of<br>> > thumb you should use at least 2.5 times the thickness of your slab. This<br>> > is what we observed in the calculations of semiconductor slabs. This has<br>> > to be tested.<br>> ><br>> > Pascal<br>> ><br>> > Le 16 nov. 2015 ? 16:40, Jaret Qi <<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a><br>> > <mailto:<a ymailto="mailto:jaretqi@yahoo.com" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>>> a ?crit :<br>> ><br>> >> Hello all,<br>> >> I am trying to minimize the interaction between my system and its<br>> >> periodic images. To do so, I introduced a layer of vacuum along the<br>> >> z-axis by increasing the lattice vector along the z-axis by 4A. At the<br>> >> same time, I fixed it by using this parameter: cell_dofree='2Dxy',<br>> >> But I have noticed atoms that are close to the vacuum move along the<br>> >> z-axis and vacuum is decreasing, is this wrong or I should use<br>> >> different cell_dofree?<br>> >> note:relaxation still ongoing, not relaxed yet.<br>> >><br>> >><br>> >> JARET,<br>> >> ASU<br>> >> _______________________________________________<br>> >> Pw_forum mailing list<br>> >> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>> >> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>> ><br>> > --<br>> > Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/<br>> > Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie<br>> > Niemen - 13013 Marseille<br>> > T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>> > Site : <a href="http://allos.up.univ-mrs.fr/pascal" target="_blank">http://allos.up.univ-mrs.fr/pascal </a>- Email :<br>> > <a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a> <mailto:<a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>> > /Afin de respecter l'environnement, merci de n'imprimer cet email que si<br>> > n?cessaire./<br>> <br>> ><br>> ><br>> ><br>> ><br>> ><br>> > _______________________________________________<br>> > Pw_forum mailing list<br>> > <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>> <br>> ><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" target="_blank">http://theossrv1.epfl.ch/Main/Contact </a><a href="http://nccr-marvel.ch/en/project" target="_blank">http://nccr-marvel.ch/en/project</a><br>> <br>> <br>> <br><br>--<br>Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE<br>Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille<br>T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>Site : <a href="http://allos.up.univ-mrs.fr/pascal" target="_blank">http://allos.up.univ-mrs.fr/pascal </a>- Email : <a ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a><br>Afin de respecter l'environnement, merci de n'imprimer cet email que si n?cessaire.<br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20151117/bf87827a/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20151117/bf87827a/attachment-0001.html </a><br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>End of Pw_forum Digest, Vol 100, Issue 15<br>*****************************************<br><br><br></div> </div> </div> </div></div></body></html>