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10 results for “convergence test”
Supplementary Material Containing DFT Structure Files and Convergence Tests for our μSR study on Fe2O3
<p>Supplemental material for <em>Local Electronic Structure and Dynamics of Muon-Polaron Complexes in Fe<sub>2</sub>O<sub>3</sub></em></p> <p>M. H. Dehn,<sup>1,2,3</sup> J. K. Shenton,<sup>4,*</sup> D. J. Arseneau,<sup>3</sup> W. A. MacFarlane,<sup>2,3,5</sup> G. D. Morris,<sup>3</sup> A. Maigné,<sup>2</sup> N. A. Spaldin<sup>4</sup> and R. F. Kiefl<sup>1,2,3</sup></p> <p><sup>1</sup>Department of Physics and Astronomy, University of British Columbia, Vancouver, BC V6T 1Z1, Canada<br> <sup>2</sup>Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, BC V6T 1Z4, Canada<br> <sup>3</sup>Triumf, Vancouver, BC V6T 2A3, Canada<br> <sup>4</sup>Department of Materials, ETH Zurich, CH-8093 Zürich, Switzerland<br> <sup>5</sup>Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada<br> <sup>*</sup> For queries about the supplemental material in this repository contact <a href="mailto:john.shenton@mat.ethz.ch">J. Kane Shenton</a>.</p> <p>In these notebooks we provide supplemental material for our work on understanding the behaviour of muon-polaron complexes in Fe<sub>2</sub>O<sub>3</sub>.</p> <p>We provide VASP input and output files for each of the candidate muon stopping sites and states identified in the paper (also labelled as in the paper). We summarise the muon stopping sites and provide the code for analysing hyperfine tensors in the jupyter notebook: <a href="https://nbviewer.jupyter.org/github/Shenton-supplemental/Muons_in_Fe2O3/blob/master/Muon-site-summary.ipynb"><code>Muon-site-summary.ipynb</code></a>. There one can also find a summary of the <strong>computational details</strong> for the paper.</p> <p>We further provide <code>vasprun.xml</code> files for some of the tests of convergence with respect to plane-wave cutoff energy and k-point sampling density. These tests are summarised in the jupyter notebook: <a href="https://nbviewer.jupyter.org/github/Shenton-supplemental/Muons_in_Fe2O3/blob/master/Convergence_tests-ENCUT-KPOINTS.ipynb"><code>Convergence_tests-ENCUT-KPOINTS.ipynb</code></a>.</p> <p>A major source of uncertainty stems from the choice of Hubbard U<sub>eff</sub> correction. We varied U<sub>eff</sub> in the range 3 − 6 eV to gauge the impact of this parameter on the predicted energies and precession frequencies of the four charge-neutral muon-polaron complex states. This analysis is available in the notebook: <code><a href="https://nbviewer.jupyter.org/github/Shenton-supplemental/Muons_in_Fe2O3/blob/master/muons_wrt_U.ipynb">muons_wrt_U.ipynb</a>.</code> Although the numerical values do vary as a function of U<sub>eff</sub>, the qualitative behaviour as well as the ordering of frequencies and energy differences presented in the paper (corresponding to U<sub>eff</sub> = 4 eV) remain robust throughout the range: 3 − 5 eV which is the range typically employed for Fe <em>d</em> states.</p> <p>Finally, in the notebook: <a href="https://nbviewer.jupyter.org/github/Shenton-supplemental/Muons_in_Fe2O3/blob/master/Separating_the_muon-polaron_complex.ipynb"><code>Separating_the_muon-polaron_complex.ipynb</code></a>, we analyse the separation of muon from the polaron in different configurations. Here again we provide the VASP input and output files as well as the code used to analyse these results.</p> <p>These jupyter notebooks may be previewed on <a href="https://github.com/Shenton-supplemental/Muons_in_Fe2O3">github</a> or via the <a href="https://nbviewer.jupyter.org/github/Shenton-supplemental/Muons_in_Fe2O3">jupyter notebook viewer</a>. The latter does a better job of rendering the inline LaTeX and is therefore preferred.</p> <p>Note that all of files are currently compressed to save space. These must be uncompressed before the notebooks will run. In each notebook there is a cell one can run to decompress the files needed for that particular notebook.</p>
Gauge structure of the Einstein field equations in Bondi-like coordinates: convergence tests data
<p>This dataset is the result of the runs performed for the paper "Gauge structure of the Einstein field equations in Bondi-like coordinates". The data can be used to reproduce the convergence plots, as well as to compare with the data obtained if one performs the same runs independently.</p> <p> </p> <p>To perform independently the runs that produce the data, the PITTNullCode included has to be used. More details on how to proceed with this can be found in the ancillary files of https://arxiv.org/abs/2111.14794 at the directory "anc/numerics/README".</p>
Data for: "A test of the mechanistic process behind the convergent agonistic character displacement hypothesis"
<p><strong>Abstract</strong></p> <p><span>In this era of rapid global change, understanding the mechanisms that enable or prevent species from co-occurring has assumed new urgency. The convergent agonistic character displacement (CACD) hypothesis posits that signal similarity enables co-occurrence of ecological competitors by promoting aggressive interactions that reduce interspecific territory overlap and hence, exploitative competition. In northwestern Switzerland, ca. 10% of <em>Phylloscopus sibilatrix</em> produce songs containing syllables that are typical of their co-occurring sister species, P. bonelli (“mixed singers”). To examine whether the consequences of P. sibilatrix mixed singing are consistent with CACD, we combined a playback experiment and an analysis of interspecific territory overlap. Although P. bonelli reacted more aggressively to playback of mixed P. sibilatrix song than to playback of typical P. sibilatrix song, interspecific territory overlap was not reduced for mixed singers. Thus, the CACD hypothesis was not supported, which stresses the importance of distinguishing between interspecific aggressive interactions and their presumed spatial consequences. </span></p> <p><span> </span></p>
Convergence test: Double white dwarf merger (Octo-Tiger)
<p>Configuration files to reproduce the simulation for the convergence test.</p> <p> </p> <p>To generate the input files run:</p> <pre><code class="language-bash">octotiger --config_file=rcb_init.init --silo_num_groups=n</code></pre> <p> </p> <p>Octo-Tiger (b4c51431) and following dependencies were used</p> <ul> <li>HPX (1.4.0),</li> <li>hwloc (1.11.1),</li> <li>silo (4.10.2),</li> <li>jemalloc (5.1.0),</li> <li>hdf5 (1.8.12),</li> <li>cray-mpich/MVAPICH2 (7.7.10/2.3.2),</li> <li>gcc (8.3.0),</li> <li>APEX (8ba5090),</li> <li>and Papi (5.7.0)</li> </ul> <p>The Octo-Tiger source code is available on <a href="http://github.com/STEllAR-GROUP/octotiger">Github.</a></p> <p>To run the simulation run:</p> <pre><code class="language-bash">octotiger --config_file=rcb.ini --silo_num_groups=n</code></pre> <p> </p> <p>where n is the number of nodes.</p> <p> </p> <p> </p>
PyGBe-LSPR Convergence-Test Meshes
<p>This zip-file includes the meshes needed to run the convergence tests of the Localized Surface Plasmon Resonance application of PyGBe, a Barba-group open-source Python GPU code that does nanoparticle plasmonics calculations. https://github.com/barbagroup/pygbe</p> <p>Note:</p> <ul> <li>sphere_lspr folder: contains the meshes for all the single nano-sphere tests. </li> <li>sphere_multiple_lspr: contains the meshes for the multiple nano-spheres test. </li> </ul> <p> </p>
Data from: Testing the occurrence of convergence in the cranio-mandibular shape evolution of living carnivorans
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Convergence tests of SIDM N-body simulations
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Data from: Testing adaptive hypotheses of convergence with functional landscapes: a case study of bone-cracking hypercarnivores
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Data from: Testing convergence versus history: convergence dominates phenotypic evolution for over 150 million years in frogs
Striking evolutionary convergence can lead to similar sets of species in different locations, such as in cichlid fishes and Anolis lizards, and suggests that evolution can be repeatable and predictable across clades. Yet, most examples of convergence involve relatively small temporal and/or spatial scales. Some authors have speculated that at larger scales (e.g., across continents), differing evolutionary histories will prevent convergence. However, few studies have compared the contrasting roles of convergence and history, and none have done so at large scales. Here we develop a two-part approach to test the scale over which convergence can occur, comparing the relative importance of convergence and history in macroevolution using phylogenetic models of adaptive evolution. We apply this approach to data from morphology, ecology, and phylogeny from 167 species of anuran amphibians (frogs) from 10 local sites across the world, spanning ∼160 myr of evolution. Mapping ecology on the phylogeny revealed that similar microhabitat specialists (e.g., aquatic, arboreal) have evolved repeatedly across clades and regions, producing many evolutionary replicates for testing for morphological convergence. By comparing morphological optima for clades and microhabitat types (our first test), we find that convergence associated with microhabitat use dominates frog morphological evolution, producing recurrent ecomorphs that together encompass all sampled species in each community in each region. However, our second test, which examines whether and how much species differ from their inferred optima, shows that convergence is incomplete: that is, phenotypes of most species are still somewhat distant from the estimated optimum for each microhabitat, seemingly because of insufficient time for more complete adaptation (an effect of history). Yet, these effects of history are related to past ecologies, and not clade membership. Overall, our study elucidates the dominant drivers of morphological evolution across a major vertebrate clade and shows that evolution can be repeatable at much greater temporal and spatial scales than commonly thought. It also provides an analytical framework for testing other potential examples of large-scale convergence.
Data from: Testing convergence versus history: convergence dominates phenotypic evolution for over 150 million years in frogs
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