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Dear Dr. <span style="font-family: Calibri; font-size: 15px;">Paulatto,</span></div>
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<div><span style="font-size: 15px;">Thank you very much for the information. </span></div>
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<div><span style="font-size: 15px;">I am interested in using this code and would like to download it. However, it asked for logging in. Does it require to register for an account to download the code? I could not register because the link “Register New Account” did
not work for me. Only the link “Log In” worked, but I do not have user name or password to log in. </span></div>
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<div><span style="font-size: 15px;">Thank you,</span></div>
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<div><span style="font-size: 15px;">Trinh Vo</span></div>
<div>PhD.</div>
<div>JPL/CalTech</div>
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<span style="font-weight:bold">From: </span><<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf of Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
<span style="font-weight:bold">Reply-To: </span>PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
<span style="font-weight:bold">Date: </span>Monday, July 25, 2016 at 12:25 PM<br>
<span style="font-weight:bold">To: </span>PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
<span style="font-weight:bold">Subject: </span>[Pw_forum] (no subject)<br>
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<p style="margin-bottom:0cm">Dear Quantum-ESPRESSO users,</p>
<p style="margin-bottom:0cm"></p>
<p style="margin-bottom:0cm">I'm very proud to announce the first public release of a new code in the Quantum-ESPRESSO family. The
<b>D3Q</b> code can compute the third derivative of the total energy with respect to three generic phonons. The code is much more efficient than any finite differences code, using the 2n+1 theorem on top of density functional perturbation theory (DFPT). The
current release can treat:</p>
<ul>
<li>
<p style="margin-bottom:0cm">insulators, semiconductors and metals</p>
</li><li>
<p style="margin-bottom:0cm">LDA and GGA functionals</p>
</li><li>
<p style="margin-bottom:0cm">k-points</p>
</li><li>
<p style="margin-bottom:0cm">norm conserving pseudopotentials</p>
</li></ul>
<p><br>
</p>
<p style="margin-bottom:0cm"><span lang="en-US">The third derivatives aren't of much use
</span><span lang="en-US">by themselves</span><span lang="en-US">, that's why we bundle the D3Q code with
</span><span lang="en-US">the </span><span lang="en-US"><b>thermal2</b></span><span lang="en-US"></span><span lang="en-US">suite of codes to compute intrinsic phonon-phonon interactions and solve the Boltzmann transport equation. This suite of codes can compute:</span></p>
<p></p>
<ul>
<li>
<p style="margin-bottom:0cm"><b>phonon lifetime and linewidth from ph-ph interaction</b></p>
</li><li>
<p style="margin-bottom:0cm">phonon self-energy from the Bubble (thid order) diagram</p>
</li><li>
<p style="margin-bottom:0cm">final state decomposition of phonon decay process, over energy and q-points</p>
</li><li>
<p style="margin-bottom:0cm">phonon spectral function</p>
</li><li>
<p style="margin-bottom:0cm"><b>thermal conductivity in the single mode approximation</b> (SMA) of the linearized Boltzmann Transport Equation (BTE)</p>
</li><li>
<p style="margin-bottom:0cm"><b>thermal conductivity with exact solution of the BTE</b>. This solution is computed using a variational form, minimized via a preconditioned conjugate gradient algorithm: guaranteed to converge, usually in less than 10 iterations</p>
</li><li>
<p style="margin-bottom:0cm">inclusion of isotopic disorder and mass substitution defects</p>
</li><li>
<p style="margin-bottom:0cm">effect of grain size and finite transverse dimension (e.g. nanotubes) using the Casimir formalism</p>
</li><li>
<p style="margin-bottom:0cm">simultaneous calculation of many temperatures/smearings</p>
</li><li>
<p style="margin-bottom:0cm">in addition to using our force constants from DFPT, we support importing 3-body force constants computed via finite differences with the thirdorder.py code (experimental!)</p>
</li><li>
<p style="margin-bottom:0cm">parallel computing implemented with MPI (with great scalability up to thousand of CPUs) and OpenMP (optimal for memory reduction)</p>
</li></ul>
<p style="margin-bottom:0cm">You can download the code (to be compiled together with QE 5.4.0) including extensive examples, tutorials and manuals from the project website on the qe-forge:<a href="http://www.qe-forge.org/gf/project/d3q/"> http://www.qe-forge.org/gf/project/d3q/</a></p>
<p style="margin-bottom:0cm">We have also set up a specific mailing list for users help requests, available at:
<a href="http://www.qe-forge.org/mailman/listinfo/d3q-users">http://www.qe-forge.org/mailman/listinfo/d3q-users</a><br>
</p>
<p style="margin-bottom:0cm">The main code authors for the D3Q and thermal2 codes are Lorenzo Paulatto, Michele Lazzeri, Giorgia Fugallo, Andrea Cepellotti, Tobias Wassmann, Francesco Mauri. Contributions, in the form of code, testing or insight, have also
come from Nicola Marzari, Ion Errea, Raffaello Bianco, Maksim Markov, Nathalie Vast, Davide Campi, Guilherme Ribeiro. The original d3.x code, on which the current one is based, was also written by Stefano de Gironcoli.</p>
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-- <br>
<div class="gmail_signature">
<div>Dr. Lorenzo Paulatto </div>
<div>IdR @ IMPMC -- CNRS & Université Paris 6</div>
<div>phone: +33 (0)1 44275 084 / skype: paulatz</div>
<div>www: <a target="_blank" href="http://www-int.impmc.upmc.fr/%7Epaulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a></div>
<div>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</div>
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