<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">thank you - we really appreciate<div>SB</div><div><br><div><div>On Apr 2, 2010, at 10:44 PM, jia chen wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear Prof Stefano de Gironcoli,<br><br>Thank you for your explanation. It is really helpful.<br>I have been using Quantum Espresso for a while. I like this project<br>very much and I hope I can do a little contribution to this community.<br>Since QE4.0, empty states feature in CP code didn't work anymore. I<br>added about ten lines to emptystartes.f90 module and it works in 4.1.1<br>and 4.1.2. I know people have other methods to do it, but this feather<br>may be handy, so I attached the code which may be useful, just in<br>case, for someone. I am not a good programmer, I can do nothing more<br>than making it work...<br><br>Best Regards<br>jia<br>On Fri, Apr 2, 2010 at 3:17 AM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br><blockquote type="cite">Send Pw_forum mailing list submissions to<br></blockquote><blockquote type="cite"> <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">To subscribe or unsubscribe via the World Wide Web, visit<br></blockquote><blockquote type="cite"> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><blockquote type="cite">or, via email, send a message with subject or body 'help' to<br></blockquote><blockquote type="cite"> <a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">You can reach the person managing the list at<br></blockquote><blockquote type="cite"> <a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">When replying, please edit your Subject line so it is more specific<br></blockquote><blockquote type="cite">than "Re: Contents of Pw_forum digest..."<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Today's Topics:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> 1. starting_magnetization and magnetization optimization in<br></blockquote><blockquote type="cite"> pwscf (jia chen)<br></blockquote><blockquote type="cite"> 2. Re: starting_magnetization and magnetization optimization in<br></blockquote><blockquote type="cite"> pwscf (Stefano de Gironcoli)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">----------------------------------------------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Message: 1<br></blockquote><blockquote type="cite">Date: Thu, 1 Apr 2010 16:26:31 -0400<br></blockquote><blockquote type="cite">From: jia chen <<a href="mailto:jiachen@princeton.edu">jiachen@princeton.edu</a>><br></blockquote><blockquote type="cite">Subject: [Pw_forum] starting_magnetization and magnetization<br></blockquote><blockquote type="cite"> optimization in pwscf<br></blockquote><blockquote type="cite">To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite">Message-ID:<br></blockquote><blockquote type="cite"> <<a href="mailto:y2sf033174e1004011326m6b76da56r56a8fe080e44ab2d@mail.gmail.com">y2sf033174e1004011326m6b76da56r56a8fe080e44ab2d@mail.gmail.com</a>><br></blockquote><blockquote type="cite">Content-Type: text/plain; charset=ISO-8859-1<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Dear All,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Pwscf has a very nice feature that can set initial magnetism of a<br></blockquote><blockquote type="cite">certain kind of atom by starting_magnetization. It is working very<br></blockquote><blockquote type="cite">well for me. But I would like to know more about how this is really<br></blockquote><blockquote type="cite">working in cp code, during magnetization optimization calculations. It<br></blockquote><blockquote type="cite">is too much for me to read the code to get the answer. So I would like<br></blockquote><blockquote type="cite">to give a guess of basic idea of this process.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">When we start a calculation with initial atomic wave functions. Pwscf<br></blockquote><blockquote type="cite">code can give atomic occupations of spin up and down whose ratio<br></blockquote><blockquote type="cite">satisfy the value of starting_magnetization. During the calculation,<br></blockquote><blockquote type="cite">pwscf can adjust the occupation number after each diagonal step<br></blockquote><blockquote type="cite">according to orbitals energies because pwscf goes with a bunch of<br></blockquote><blockquote type="cite">empty states. Then there can be "electron flow" between spin up and<br></blockquote><blockquote type="cite">down. Basically, that's I guess how pwscf does magnetization<br></blockquote><blockquote type="cite">optimization.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Can you tell me what is the actual process pwscf goes though in this<br></blockquote><blockquote type="cite">kind of magnetization optimizations? Any comments are very welcome.<br></blockquote><blockquote type="cite">Thank you in advance.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Best Wishes<br></blockquote><blockquote type="cite">--<br></blockquote><blockquote type="cite">Jia Chen<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Dept of Chemistry<br></blockquote><blockquote type="cite">Princeton University<br></blockquote><blockquote type="cite">Princeton, NJ 08544<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Message: 2<br></blockquote><blockquote type="cite">Date: Thu, 01 Apr 2010 23:17:50 +0200<br></blockquote><blockquote type="cite">From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br></blockquote><blockquote type="cite">Subject: Re: [Pw_forum] starting_magnetization and magnetization<br></blockquote><blockquote type="cite"> optimization in pwscf<br></blockquote><blockquote type="cite">To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></blockquote><blockquote type="cite">Message-ID: <<a href="mailto:4BB50D7E.6000905@sissa.it">4BB50D7E.6000905@sissa.it</a>><br></blockquote><blockquote type="cite">Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Dear Jia Chen,<br></blockquote><blockquote type="cite"> the starting magnetization variable is used to define the initial<br></blockquote><blockquote type="cite">charge density in a scf run in pwscf.<br></blockquote><blockquote type="cite"> This density is used to build the first KS potential which thus<br></blockquote><blockquote type="cite">results to have a magnetically broken symmetry.<br></blockquote><blockquote type="cite"> The resulting spin-up and spin-down hamiltonians are diagonalized and<br></blockquote><blockquote type="cite">the Fermi energy located from the constraint on the total number of<br></blockquote><blockquote type="cite">electrons (the system must be treated as a metal and a number of empty<br></blockquote><blockquote type="cite">states are present).<br></blockquote><blockquote type="cite"> This determines the output density and since the potential is<br></blockquote><blockquote type="cite">"magnetically ordered" the density also is if the system likes so.<br></blockquote><blockquote type="cite"> Then the code mixes in and out densities and builds a new guess for<br></blockquote><blockquote type="cite">the input density and hence the new KS potential and so on...<br></blockquote><blockquote type="cite"> So starting magnetization really enters only in PW/atomic_rho.f90<br></blockquote><blockquote type="cite">which is used to build the starting guess for the input charge density as<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> rho_up = sum_s (1.0+starting_magnetization_atom_s)/2 *<br></blockquote><blockquote type="cite">unpolarized_rho_atom_s<br></blockquote><blockquote type="cite"> rho_dw = sum_s (1.0-starting_magnetization_atom_s)/2 *<br></blockquote><blockquote type="cite">unpolarized_rho_atom_s<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Hope this helps,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">stefano<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">jia chen wrote:<br></blockquote><blockquote type="cite"><blockquote type="cite">Dear All,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Pwscf has a very nice feature that can set initial magnetism of a<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">certain kind of atom by starting_magnetization. It is working very<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">well for me. But I would like to know more about how this is really<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">working in cp code, during magnetization optimization calculations. It<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">is too much for me to read the code to get the answer. So I would like<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">to give a guess of basic idea of this process.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">When we start a calculation with initial atomic wave functions. Pwscf<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">code can give atomic occupations of spin up and down whose ratio<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">satisfy the value of starting_magnetization. During the calculation,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">pwscf can adjust the occupation number after each diagonal step<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">according to orbitals energies because pwscf goes with a bunch of<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">empty states. Then there can be "electron flow" between spin up and<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">down. Basically, that's I guess how pwscf does magnetization<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">optimization.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Can you tell me what is the actual process pwscf goes though in this<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">kind of magnetization optimizations? Any comments are very welcome.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Thank you in advance.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Best Wishes<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Pw_forum mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">End of Pw_forum Digest, Vol 34, Issue 5<br></blockquote><blockquote type="cite">***************************************<br></blockquote><blockquote type="cite"><br></blockquote><br><br><br>-- <br>Jia Chen<br><br>Dept of Chemistry<br>Princeton University<br>Princeton, NJ 08544<br><span><emptystates.f90></span>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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