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<img src="/summerschool/2005/photos/instructors/don.jpg" width="125" height="149" hspace="10" align="right"> <h2><span class="abstract"> Introduction to ABINIT</span></h2>
<h5 class="topic"><b>Donald (Don) R. Hamann</b>,Theoretical Materials Physics Research, Bell Laboratories, Lucent Technologies; Phone: (908) 582-4454; E-mail: drh ---&gt; bell-labs.com</h5>
<h3 class="stb">Lectures</h3>
<ul>
  <li>Learning ABITIT| <a href="SS05_Hamann_gs2.pdf">PDF</a> (598 Kb)
  </li>
  <li>Abinit   response-function capabilities | <a href="SS05_Hamann_rf1.pdf">PDF</a> (598 Kb) Figures | <a href="SS05_Hamann_Figures.pdf">PDF</a> (992 Kb) </li>
  <li>Final Exam for Participants of the Summer School | <a href="SS05_Haman_final_exam.pdf">PDF</a> (281 Kb) </li>
  <li>See below for detailed TOC of lectures </li>
</ul>
<h3 class="stb">Computer Lab </h3>
<ul>
  <li>Download the tutorial materials :
    <ul>
      <li><a href="/summerschool/2005/tutorial/abinit-tutorial.tgz" target=
                      "_top">abinit-tutorial.tgz</a></li>
      <li><a href="/summerschool/2005/tutorial/drh_tutorial_setup.tar.gz"
                         target="_top">drh_tutorial_setup.tar.gz</a>
      </li>
    </ul>
  </li>
  <li> Unpack the downloaded file:
    <ul>
      <li>tar -zxvf abinit-tutorial.tgz</li>
      <li>tar -zxvf drh_tutorial_setup.tar.gz</li>
    </ul>
  </li>
  <li>Change directory:
    <ul>
      <li>cd abinit-4.4.4/Tutorial</li>
    </ul>
  </li>
  <li><a href="http://www.mcc.uiuc.edu/summerschool/2005/tutorial/drh/abinit-4.4.4/Infos/Tutorial/welcome.html">Start tutorial</a>
  </li>
</ul>
<p style="font-style: italic">References: <a href="http://www.abinit.org">Abinit web site</a></p>
<h3 class="stb">Background material includes:</h3>
<ul class="plain">
  <li>The ABINIT site: <a href="http://www.abinit.org/">http://www.abinit.org/</a></li>
  <li><a href="http://www.cambridge.org/uk/catalogue/catalogue.asp?isbn=0521782856">Electronic Structure</a>, by R. Martin, especially chapters 12, 13, 19, and 22 and App. G, L, and M</li>
</ul>
<h3 class="stb">References:</span></h3>
<ul class="plain">
  <li>M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045-1097 (1992). <a href="http://dx.doi.org/10.1103/RevModPhys.64.1045">http://dx.doi.org/10.1103/RevModPhys.64.1045</a></li>
  <li>X. Gonze, Phys. Rev. B 55, 10 337 (1997); X Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997). <a href="http://dx.doi.org/10.1103/PhysRevB.55.10337">http://dx.doi.org/10.1103/PhysRevB.55.10337</a></li>
  <li>D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B 71, 035117 (2005). <a href="http://dx.doi.org/10.1103/PhysRevB.71.035117">http://dx.doi.org/10.1103/PhysRevB.71.035117</a></li>
  <li>X. Wu, D. Vanderbilt, and D. R. Hamann, <a href="http://xxx.lanl.gov/cond-mat/0501548">http://xxx.lanl.gov/cond-mat/0501548</a></li>
</ul>
<h3 class="stb">Details:</h3>
<p><span class="abstract">Hands-on introduction to the plane wave pseudopotential code <a href="http://www.abinit.org">ABINIT</a> using the ABINIT tutorials, primarily 1-5, and 7, a new tutorial that will be included in the 4.6 release. In addition to short lectures, most of the time will involve guided progression through selected tutorials with each student actively working with his/her own computer. Examples will include molecules, bulk semiconductors, metals, and a metal surface. A set of properties will be treated by ground-state calculations including binding energies, relaxed geometries, charge densities, band structures, and electric polarization. Another set of properties will be addressed by response-function calculations including phonons, effective charges, stress-strain relations, and piezoelectricity. Emphasis will be placed on ascertaining the numerical accuracy of results, on effective use of ABINIT documentation and related resources, and on interacting with the worldwide ABINIT community. </span></p>
<h5>Learning ABITIT| <a href="SS05_Hamann_gs2.pdf">PDF</a> (598 Kb)</h5>
<ul class="inline">
  <li class="first">The Abinit project</li>
  <li >Learning Abinit - Objectives</li>
  <li >Abinit Ground-State Basics</li>
  <li >Conjugate-gradient method</li>
  <li >Conjugate-gradient method illustrated</li>
  <li >Abinit potential convergence</li>
  <li >Abinit atomic geometry optimization</li>
  <li >Many convenience features</li>
  <li >Syllabus Course</li>
  <li >Pseudopotentials for Abinit</li>
  <li >Learning more about Abinit</li>
  <li >Interacting with the Abinit community
  <li> <br>
  </ul>
<h5>Abinit response-function capabilities | <a href="SS05_Hamann_rf1.pdf">PDF</a> (598 Kb) </h5>
<h5>Figures | <a href="SS05_Hamann_Figures.pdf">PDF</a> (992 Kb) </h5>
<ul class="inline">
  <li class="first">Five plots/illustrations </li>
</ul>
<h5>Final Exam for Participants of the Summer School | <a href="SS05_Haman_final_exam.pdf">PDF</a> (281 Kb) </h5>
<ul class="inline">
  <li class="first">Instructions for MCC Summer School participants: final exam question and how to submit results for &quot;grading&quot; </li>
</ul>
<p>&nbsp;</p>
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