MFF potential for Si developed by Mistriotis, Flytzanis and Farantos (1989) v001

Nikos Flytzanis; Stavros C. Farantos; Antonis D Mistriotis

doi:10.25950/ae53f73a

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MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001

Interatomic potential for Silicon (Si).
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Title A single sentence description.	MFF potential for Si developed by Mistriotis, Flytzanis and Farantos (1989) v001
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	An interatomic potential for silicon is proposed, which is a significant improvement over the Stillinger-Weber model. This potential is valid for clusters with more than six atoms, where pi-bonding is not significant because of the large degree of coordination. Guided by ab initio electronic calculations, we introduced four-body interactions to the potential, which were essential to give good agreement with the melting point of the crystal and the geometries and the energies of the ground and low metastable states of silicon clusters.
Species The supported atomic species.	Si
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Amit K. Singh
Maintainer	Amit K. Singh
Developer	Nikos Flytzanis Stavros C. Farantos Antonis D Mistriotis
Published on KIM	2018
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Mistriotis AD, Flytzanis N, Farantos SC. Potential model for silicon clusters. Physical Review B. 1989Jan;39(2):1212–8. doi:10.1103/PhysRevB.39.1212 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Flytzanis N, Farantos SC, Mistriotis AD. MFF potential for Si developed by Mistriotis, Flytzanis and Farantos (1989) v001. OpenKIM; 2018. doi:10.25950/ae53f73a [3] Singh AK, Mistriotis AD, Flytzanis N, Farantos SC, Tadmor EB, Miller RE. Four-body Mistriotis-Flytzanis-Farantos (MFF) model driver v001. OpenKIM; 2018. doi:10.25950/bdc45775 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). 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See the Deep Citation documentation for more information. 42 Citations (2 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . A. Mazzone, “FRAGMENTATION, COALESCENCE AND DEPOSITION OF SILICON CLUSTERS STUDIED BY MOLECULAR DYNAMICS,” International Journal of Modern Physics C. 2001. link Times cited: 0 Abstract: Cluster deposition is a technique recently developed for the… read more Abstract: Cluster deposition is a technique recently developed for the production of films of a nanometric thickness. The technique consists on driving a beam of clusters onto a substrate with an energy sufficient to obtain their fragmentation and the adhesion of the fragments to the substrate. Therefore the main mechanisms involved by this technique are (i) cluster fragmentation, (ii) cluster–substrate adhesion and (iii) coalescence of the deposited fragments.The focus of this study is on these three mechanisms. To illustrate their peculiar features, three structures have been selected. Two of these structures, that is a cluster and a cluster dimer, are free standing. The third one represents a cluster deposited onto a substrate. The temperature response of the two free standing structures illustrates the effects of the cluster geometry and shape on the response to an external energy input. The comparison of these responses with the behavior occurring during deposition illustrates the main properties of cluster–substrate interactions. read less A. Mazzone, “Motions of Si(100) Steps at Low Temperature. A Study by Molecular Dynamics,” MRS Proceedings. 2002. link Times cited: 0 Abstract: An isothermal Molecular Dynamics simulation method has been … read more Abstract: An isothermal Molecular Dynamics simulation method has been applied to the study of motions of steps on Si(100). The steps have a monolayer height and their temperature is below the roughening transition (i.e. T ≤ 1000K). The calculations predict spontaneous motions even in this low temperature range and describe the functional dependence of the displacements of step-edge atoms on the step geometry, size and temperature and on the nature of the interatomic forces. Owing to the use of the Fourier analysis, these results can be applied to structures of realistic size by a proper scaling of the wavevectors. read less S. Heydariyan, M. R. Nouri, M. Alaei, Z. Allahyari, and T. Niehaus, “New candidates for the global minimum of medium-sized silicon clusters: A hybrid DFTB/DFT genetic algorithm applied to Si n , n = 8-80.,” The Journal of chemical physics. 2018. link Times cited: 7 Abstract: In this study, we perform a systematic search to find the po… read more Abstract: In this study, we perform a systematic search to find the possible lowest energy structure of silicon nanoclusters Sin (n = 8-80) by means of an evolutionary algorithm. The fitness function for this search is the total energy of density functional tight binding (DFTB). To be on firm ground, we take several low energy structures of DFTB and perform further geometrical optimization by density functional theory (DFT). Then we choose structures with the lowest DFT total energy and compare them with the reported lowest energy structures in the literature. In our search, we found several lowest energy structures that were previously unreported. We further observe a geometrical transition at n = 27 from elongated to globular structures. In addition, the optical gap of the lowest energy structures is investigated by time-dependent DFTB (TD-DFTB) and time-dependent DFT (TD-DFT). The results show the same trend in TD-DFTB and TD-DFT for the optical gap. We also find a sudden drop in the optical gap at n = 27, precisely where the geometrical transition occurs. read less A. Lipnitskii and V. Saveliev, “Development of n-body expansion interatomic potentials and its application for V,” Computational Materials Science. 2016. link Times cited: 20 A. Tekin and B. Hartke, “GLOBAL GEOMETRY OPTIMIZATION OF SILICON CLUSTERS EMPLOYING EMPIRICAL POTENTIALS, DENSITY FUNCTIONALS, AND AB INITIO CALCULATIONS,” Journal of Theoretical and Computational Chemistry. 2005. link Times cited: 13 Abstract: Sin clusters in the size range n = 4–30 have been investigat… read more Abstract: Sin clusters in the size range n = 4–30 have been investigated using a combination of global structure optimization methods with DFT and ab initio calculations. One of the central aims is to provide explanations for the structural transition from prolate to spherical outer shapes at about n = 25, as observed in ion mobility measurements. Firstly, several existing empirical potentials for silicon and a newly generated variant of one of them were better adapted to small silicon clusters, by global optimization of their parameters. The best resulting empirical potentials were then employed in global cluster structure optimizations. The most promising structures from this stage were relaxed further at the DFT level with the hybrid B3LYP functional. For the resulting structures, single point energies have been calculated at the LMP2 level with a reasonable medium-sized basis set, cc-pVTZ. These DFT and LMP2 calculations were also carried out for the best structures proposed in the literature, including the most recent ones, to obtain the currently best and most complete overall picture of the structural preferences of silicon clusters. In agreement with recent findings, results obtained at the DFT level do support the shape transition from prolate to spherical structures, beginning with Si26 (albeit not completely without problems). In stark contrast, at the LMP2 level, the dominance of spherical structures after the transition region could not be confirmed. Instead, just as below the transition region, prolate isomers are obtained as the lowest-energy structures for n ≤ 29. We conclude that higher (probably multireference) levels of theoretical treatments are needed before the puzzle of the silicon cluster shape transition at n = 25 can safely be considered as explained. read less A. Mazzone, “Cluster beam steering onto silicon surfaces studied by molecular dynamics,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2002. link Times cited: 2 P. Keblinski, M. Bazant, R. Dash, and M. Treacy, “Thermodynamic behavior of a model covalent material described by the environment-dependent interatomic potential,” Physical Review B. 2002. link Times cited: 38 Abstract: Using molecular-dynamics simulations we study the thermodyna… read more Abstract: Using molecular-dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed environment-dependent interatomic potential (EDIP). The parametrization of EDIP for silicon exhibits a range of unusual properties typically found in more complex materials, such as the existence of two structurally distinct disordered phases, a density increase upon melting of the low-temperature amorphous phase, and negative thermal-expansion coefficients for both the crystal (at high temperatures) and the amorphous phase (at all temperatures). Structural differences between the two disordered phases also lead to a first-order transition between them, which suggests the existence of a second critical point, as is believed to exist for amorphous forms of frozen water. For EDIP-Si, however, the unusual behavior is associated not only with the open nature of tetrahedral bonding but also with a competition between fourfold (covalent) and fivefold (metallic) coordination. The unusual behavior of the model and its unique ability to simulate the liquid/amorphous transition on molecular-dynamics time scales make it a suitable prototype for fundamental studies of anomalous thermodynamics in disordered systems. read less B. Liu et al., “Ionization of medium-sized silicon clusters and the geometries of the cations,” Journal of Chemical Physics. 1998. link Times cited: 132 Abstract: We have performed a systematic ground state geometry search … read more Abstract: We have performed a systematic ground state geometry search for the singly charged Sin cations in the medium-size range (n⩽20) using density functional theory in the local density approximation (LDA) and generalized gradient approximation (GGA). The structures resulting for n⩽18 generally follow the prolate “stacked Si9 tricapped trigonal prism” pattern recently established for the lowest energy geometries of neutral silicon clusters in this size range. However, the global minima of Sin and Sin+ for n=6, 8, 11, 12, and 13 differ significantly in their details. For Si19 and Si20 neutrals and cations, GGA renders the prolate stacks practically isoenergetic with the near-spherical structures that are global minima in LDA. The mobilities in He gas evaluated for all lowest energy Sin+ geometries using the trajectory method agree with the experiment, except for n=18 where the second lowest isomer fits the measurements. The effect of gradient corrections for either the neutral or cationic clusters is subtle, but... read less A. Mazzone, “AN EXTENSION OF THE LCAO METHOD ISOTHERMAL DYNAMICS,” International Journal of Modern Physics C. 1998. link Times cited: 0 Abstract: This work presents a dynamical version of the LCAO method wh… read more Abstract: This work presents a dynamical version of the LCAO method which includes extension variables, such as temperature and pressure. As an illustrative example, the method is applied to the temperature response of small silicon clusters. A comparison is made with molecular dynamics calculations using standard interatomic potentials. read less E. Kaxiras, “Review of atomistic simulations of surface diffusion and growth on semiconductors,” Computational Materials Science. 1996. link Times cited: 17 A. A. Valuev, A. S. Kaklyugin, and H. E. Norman, “Molecular modelling of the chemical interaction of atoms and molecules with a surface,” Russian Chemical Reviews. 1995. link Times cited: 3 Abstract: The modelling of a surface as an assembly of moving atoms in… read more Abstract: The modelling of a surface as an assembly of moving atoms interacting with one another and with an incident particle is examined. Both dynamic methods for the modelling of a surface (for short times) and probability methods (for long times) are analysed. The Massey adiabaticity criterion has been used to determine the regions of applicability of the methods of molecular dynamics. Within the framework of probability methods, the chemical bond is described with the aid of Harrison's generalised periodic system of the elements. Together with the general modeling problems, the reconstruction of the surface, physical and chemical sorption, as well as the modification of the surface and of its morphology as a result of the multiple repetition of elementary processes (precipitation, etching, corrosion) are discussed. The bibliography includes 169 references. read less P. T. Dinda, G. Vlastou-Tsinganos, N. Flytzanis, and A. Mistriotis, “The melting behaviour of small silicon clusters,” Physics Letters A. 1994. link Times cited: 6 A. Mistriotis, A. Zdetsis, G. Froudakis, and M. Menon, “Reproduction of quantum tight-binding effects in silicon clusters by a four-body classical model,” Journal of Physics: Condensed Matter. 1993. link Times cited: 0 Abstract: The results obtained by a recently proposed empirical potent… read more Abstract: The results obtained by a recently proposed empirical potential for silicon which includes four-body terms are compared with the results of quantum-mechanical tight-binding calculations. In particular, the ground-state energy and structure of the Si33 cluster were computed by both methods. By performing an equivalent calculation using only up to three-body interactions the authors demonstrate that the four-body term is absolutely necessary in order to achieve good agreement with the quantum method. read less C. S. Carmer, B. Weiner, and M. Frenklach, “Molecular dynamics with combined quantum and empirical potentials: C2H2 adsorption on Si(100),” Journal of Chemical Physics. 1993. link Times cited: 71 Abstract: Classical trajectory calculations were employed to study the… read more Abstract: Classical trajectory calculations were employed to study the reaction of acetylene with dimer sites on the Si(100) surface at 105 K. Two types of potential energy functions were combined to describe interactions for different regions of the model surface. A quantum mechanical potential based on the semiempirical AM1 Hamiltonian was used to describe interactions between C2H2 and a portion of the silicon surface, while an empirically parametrized potential was developed to extend the size of the surface and simulate the dynamics of the surrounding silicon atoms. Reactions of acetylene approaching different sites were investigated, directly above a surface dimer, and between atoms from separate dimers. In all cases, the outcome of C2H2 surface collisions was controlled by the amount of translational energy possessed by the incoming molecule. Acetylene molecules with high translational energy reacted with silicon dimers to form surface species with either one or two Si–C bonds. Those molecules with low transl... read less A. Vegiri and S. Farantos, “Classical dynamics of hydrogen bonded systems : water clusters,” Journal of Chemical Physics. 1993. link Times cited: 65 Abstract: The minimum energy structures and the classical dynamics of … read more Abstract: The minimum energy structures and the classical dynamics of (H2O)n clusters, with n=3–6,8, have been investigated with the potential function of Cieplak, Kollman, and Lybrand. The potential is the sum of a pairwise additive part plus a polarization term calculated iteratively from the permanent and induced dipole moments. It is found that at the minimum energy structures the polarization energy makes a contribution of about 13% in the total energy. Caloric curves and rms fluctuations of the oxygen–oxygen bond lengths show that the tetramer, with a tetragonal minimum geometry, and the octamer, with a cubic minimum geometry, are more stable clusters than the pentamer and hexamer. The geometries of absolute minima for the trimer, tetramer, and octamer agree with those predicted by other potentials. For the pentamer and hexamer the present potential predicts floppy type structures instead of cyclic ones, which are supported by other functions and ab initio calculations. The dynamics of water clusters is chaot... read less K. Raghavachari and C. Rohlfing, “Structures of Si10. Are there conventionally bonded low-energy isomers?,” Chemical Physics Letters. 1992. link Times cited: 53 W. Niessen and V. G. Zakrzewski, “Complex Electron Affinity Processes in Clusters of S and Si.” 1992. link Times cited: 2 Abstract: Vertical and in some cases adiabatic electron affinities are… read more Abstract: Vertical and in some cases adiabatic electron affinities are calculated for the clusters S4 and Sin, n = 3 – 7 with large basis sets. The effects of electron correlation are taken into account by CI and Green function techniques. The clusters show a complex behaviour upon electron attachment. The isomers of 84 show normal electron capture processes as well as electron attachment with shake-up. The Si clusters show multiple affinity states resulting from capture of an electron into different orbitals: Si3 C2v has at least three, Si4 D2h four, Si5 D3h two, Si6 D4v one, Si6 C2v three and Si7 D5h two affinity states (vertical processes: Sin + e− ± Sin + hν). For the Sin clusters in some cases shake-up affinities are calculated which are positive. The effects of electron correlation on the electron affinities are extremely large for the Si clusters in particular. In several cases the differences between the adiabatic and vertical electron affinities are very large amounting up to 1.5 eV. read less R. Smith, “A semi-empirical many-body interatomic potential for modelling dynamical processes in gallium arsenide,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1992. link Times cited: 55 R. Virkkunen, K. Laasonen, and R. Nieminen, “Molecular dynamics using the tight-binding approximation: application to liquid silicon,” Journal of Physics: Condensed Matter. 1991. link Times cited: 32 Abstract: The authors present molecular dynamical simulations of liqui… read more Abstract: The authors present molecular dynamical simulations of liquid silicon using the tight-binding approximation for electron-mediated interactions. Several structural and dynamical properties of liquid silicon are calculated and compared with the results of ab initio and classical molecular dynamics. The tight-binding model with parameters fitted to bulk crystalline properties is found to be very successful in characterizing the liquid state, which facilitates large-scale dynamical simulations. read less E. Blaisten-Barojas and M. Nyden, “Molecular dynamics study of the depolymerization reaction in simple polymers,” Chemical Physics Letters. 1990. link Times cited: 12 T. Rantala, M. Stockman, D. A. Jelski, and T. George, “Linear and nonlinear optical properties of small silicon clusters,” Journal of Chemical Physics. 1990. link Times cited: 28 Abstract: Electronic contributions to the optical properties of small … read more Abstract: Electronic contributions to the optical properties of small silicon clusters are examined. Geometries and the electronic structures of the clusters are established using the tight‐binding model, and linear as well as nonlinear polarizabilities of the clusters are evaluated using one‐electron density matrix techniques. Kleinman’s conjecture for hyperpolarizabilities is shown to be violated in the frequency‐degenerate case, which is of practical importance. The nonlinear polarizabilities are found to depend primarily on the symmetry of the cluster and prove to be high for the low‐symmetry clusters. Possible experiments and applications are discussed. read less K. Raghavachari, “Theoretical studies on silicon clusters,” Phase Transitions. 1990. link Times cited: 48 Abstract: This is a brief review of the theoretical studies which have… read more Abstract: This is a brief review of the theoretical studies which have been carried out to understand the nature of the structures, stabilities and fragmentation behavior of silicon clusters. For the small clusters Si2-Si10, accurate quantum chemical or local density functional calculations have been carried out. These studies have shown that the small clusters are more compact and considerably different from any structures which may be inferred from microcrystalline models based on the diamond lattice for silicon. Clusters containing 4, 6, 7 and 10 atoms have been identified as “magic numbers” for small silicon clusters and the ground state energetics of these clusters are consistent with the observations from recent photofragmentation and photoelectron experiments. Recent attempts to study larger silicon clusters including the efforts to derive accurate silicon-silicon interaction potentials are also described. read less J. F. Justo, M. Bazant, E. Kaxiras, V. Bulatov, and S. Yip, “Interatomic Potential for Condensed Phases and Bulk Defects in Silicon,” MRS Proceedings. 1997. link Times cited: 5 J. Murrell, “Towards a general strategy for global interatomic potentials for elemental solids, surfaces and clusters,” Philosophical Magazine Part B. 1996. link Times cited: 6 Abstract: A review is given of studies that have been made by the Suss… read more Abstract: A review is given of studies that have been made by the Sussex research group on two-body plus three-body potentials for elemental solids, surfaces and clusters. Parameters are fitted to properties of the bulk solid (cohesive energy, lattice spacing, phonon frequencies, elastic constants and vacancy formation energy), and the potentials have been shown to give sensible structures for clusters and, in the few cases examined, for surface energies and structures. The same functional form of the potential has been used for simple metals, transition metals and group 4 solids. read less R. Smith and R. Webb, “Atomic collisions in semiconductors,” Radiation Effects and Defects in Solids. 1994. link Times cited: 1 Abstract: Energetic particle bombardment of semi-conductors (Si and Ga… read more Abstract: Energetic particle bombardment of semi-conductors (Si and GaAs) is studied by means of Molecular Dynamics simulations using many-body potentials. The simulations show that the diamond lattice structures can lead to the trajectories of particles within the crystal being channelled even at low energies. Some results concerning damage production, low energy implantation profiles and angular distributions of ejected particles are presented. read less D. Wales and M. C. Waterworth, “Structures and rearrangements of model silicon clusters,” Journal of the Chemical Society, Faraday Transactions. 1992. link Times cited: 12 Abstract: We present a study of small silicon clusters bound by the em… read more Abstract: We present a study of small silicon clusters bound by the empirical potential-energy function of Li, Johnston and Murrell (LJM). Analytic first and second derivatives of the potential are employed in molecular dynamics simulations and geometry optimisations of both minima and transition states. Frequency analyses of all the resulting stationary points enable us to define the topology of the potential-energy surfaces, and rearrangement mechanisms are characterised for various clusters containing up to 50 atoms. read less S. Li, R. Johnston, and J. Murrell, “Cluster structures and stabilities from solid-state potentials. Application to silicon clusters,” Journal of the Chemical Society, Faraday Transactions. 1992. link Times cited: 40 Abstract: An empirical potential-energy function comprising two- and t… read more Abstract: An empirical potential-energy function comprising two- and three-body terms, whose parameters have been determined from the properties of solid silicon, is used to study the structures and energies of silicon microclusters. For small clusters, densely packed (non-diamond) structures are found which are in broad agreement with ab initio calculations. For larger clusters, optimisations starting from fragments of the cubic bulk solids indicate that close-packed structures are favoured initially and that diamond structures become relatively more stable only for clusters of well above 100 atoms. read less K. Laasonen and R. Nieminen, “Molecular Dynamics and Tight-Binding.” 1990. link Times cited: 0 Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer, and R. Drautz, “Transferability of interatomic potentials for molybdenum and silicon,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 14 Abstract: Interatomic potentials are widely used in computational mate… read more Abstract: Interatomic potentials are widely used in computational materials science, in particular for simulations that are too computationally expensive for density functional theory (DFT). Most interatomic potentials have a limited application range and often there is very limited information available regarding their performance for specific simulations. We carried out high-throughput calculations for molybdenum and silicon with DFT and a number of interatomic potentials. We compare the DFT reference calculations and experimental data to the predictions of the interatomic potentials. We focus on a large number of basic materials properties, including the cohesive energy, atomic volume, elastic coefficients, vibrational properties, thermodynamic properties, surface energies and vacancy formation energies, which enables a detailed discussion of the performance of the different potentials. We further analyze correlations between properties as obtained from DFT calculations and how interatomic potentials reproduce these correlations, and suggest a general measure for quantifying the accuracy and transferability of an interatomic potential. From our analysis we do not establish a clearcut ranking of the potentials as each potential has its strengths and weaknesses. It is therefore essential to assess the properties of a potential carefully before application of the potential in a specific simulation. The data presented here will be useful for selecting a potential for simulations of Mo or Si. read less B.-M. Lee, “Thermal Conductivity Analysis of Amorphous Silicon Formed by Natural Cooling: A Molecular-dynamics Study,” Journal of The Korean Ceramic Society. 2016. link Times cited: 0 Abstract: To investigate the thermal conductivity and the structural p… read more Abstract: To investigate the thermal conductivity and the structural properties of naturally cooled excimer-laser annealed Si, moleculardynamics (MD) simulations have been performed. The thermal conductivity of crystalline Si (c-Si) was measured by direct method at 1000 K. Steady-state heat flow was measured using a stationary temperature profile; significant deviations from Fourier’s law were not observed. Reliable processes for measuring the thermal conductivity of c-Si were presented. A natural cooling process to admit heat flow from molten Si (l-Si) to c-Si was performed using an MD cell with a size of 48.9 × 48.9 × 97.8 A 3 . During the cooling process, the temperature of the bottom 10 A of the MD cell was controlled at 300 K. The results suggest that the natural cooling system described the static structural property of amorphous Si (a-Si) well. read less G. Lucas, M. Bertolus, and L. Pizzagalli, “An environment-dependent interatomic potential for silicon carbide: calculation of bulk properties, high-pressure phases, point and extended defects, and amorphous structures,” Journal of Physics: Condensed Matter. 2010. link Times cited: 41 Abstract: An interatomic potential has been developed to describe inte… read more Abstract: An interatomic potential has been developed to describe interactions in silicon, carbon and silicon carbide, based on the environment-dependent interatomic potential (EDIP) (Bazant et al 1997 Phys. Rev. B 56 8542). The functional form of the original EDIP has been generalized and two sets of parameters have been proposed. Tests with these two potentials have been performed for many properties of SiC, including bulk properties, high-pressure phases, point and extended defects, and amorphous structures. One parameter set allows us to keep the original EDIP formulation for silicon, and is shown to be well suited for modelling irradiation-induced effects in silicon carbide, with a very good description of point defects and of the disordered phase. The other set, including a new parametrization for silicon, has been shown to be efficient for modelling point and extended defects, as well as high-pressure phases. read less J. Schall, G. Gao, and J. Harrison, “Elastic constants of silicon materials calculated as a function of temperature using a parametrization of the second-generation reactive empirical bond-order potential,” Physical Review B. 2008. link Times cited: 48 Abstract: A parametrization for silicon is presented that is based on … read more Abstract: A parametrization for silicon is presented that is based on the second-generation reactive empirical bondorder REBO formalism Brenner, Shenderova, Harrison, Stuart, Ni, and Sinnott J. Phys.: Condens. Matter 14, 783 2002 . Because it shares the same analytic form as Brenner’s second-generation REBO, this new potential is a step toward a single potential that can model many atom systems that contain C, Si, and H, where bond breaking and bond making are important. The widespread use of Brenner’s REBO potential, its ability to model both zero-Kelvin elastic constants of diamond and the temperature dependence of the elastic constants, and the existence of parameters for many atom types were the motivating factors for obtaining this parametrization for Si. While Si-C-H classical bond-order potentials do exist, they are based on Brenner’s original formalism. This new parametrization is validated by examining the structure and stability of a large number of crystalline silicon structures, by examining the relaxation energies of point defects, the energies of silicon surfaces, the effects of adatoms on surface energies, and the structures of both liquid silicon and amorphous silicon. Finally, the elastic constants of diamond-cubic and amorphous silicon between 0 and 1100 K are calculated with this new parametrization and compared to values calculated using a previously published potential. read less A. Tekin and B. Hartke, “Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level,” Physical Chemistry Chemical Physics. 2004. link Times cited: 40 Abstract: We have performed global parameter optimization of selected … read more Abstract: We have performed global parameter optimization of selected empirical potentials for silicon, resulting in improved performance for small to medium-sized silicon clusters, as judged by a comparison of globally optimized cluster structures to the structures accepted in the literature for the size range up to n = 10. Using global cluster structure optimizations with the resulting optimized model potential and ensuing local optimizations at the DFT level, we could find improved proposals for global minimum structures in the size region n = 10–16. This study confirms the applicability of our general global cluster optimization strategy for still larger silicon clusters. read less M. Schaible, “Empirical Molecular Dynamics Modeling of Silicon and Silicon Dioxide: A Review,” Critical Reviews in Solid State and Materials Sciences. 1999. link Times cited: 28 Abstract: A number of computational methods have been developed over t… read more Abstract: A number of computational methods have been developed over the last 40 years to simulate the behavior of solid materials with small dimensions. On the macro-scale, Finite Element analysis calculates mechanical stress on micron-sized cantilevers and motors. On the atomic level, newer ab initio methods compute nuclear and electronic behavior of hundred atom models with unprecedented rigor. By implementing the laws of classic mechanics, empirical Molecular Dynamics (MD) programs help bridge these two computational extremes. MD identifies nonelectronic, particle motion for large 100,000 atom cells with good success. MD derives both equilibrium and nonequilibrium properties for many complex condensed regimes; quantitatively (and qualitatively) reaffirms empirical data; aids discovery of new materials processing techniques, and helps predict unknown physical phenomena often only observable under extreme environmental settings. One material of great technical importance to the semiconductor industry is silicon (... read less I. Kaplan, R. Santamaria, and O. Novaro, “Nonadditive interactions and the relative stability of neutral and anionic silver clusters,” International Journal of Quantum Chemistry. 1995. link Times cited: 9 Abstract: mWe discuss the physical nature of nonadditivity in many-par… read more Abstract: mWe discuss the physical nature of nonadditivity in many-particle systems and the methods of calculations of nonadditive contributions to the interaction energy. For neutral clusters, a closed recurrence formula which expresses the energy of m-body interactions through the energies of 2-, 3-, and (m - 1)-body ones is obtained. The general approach for calculation of the nonadditive contribution in the interaction energy of charged systems is developed. The comparative calculation of anionic and neutral silver clusters shows that the geometry of the most stable anionic clusters is established mainly by the additive forces. The stability of neutral silver clusters is determined by the competition of attractive additive forces and repulsive nonadditive ones. 0 1995 John Wiley & Sons, Inc. read less R. Fournier, S. Sinnott, and A. Depristo, “Density functional study of the bonding in small silicon clusters,” Journal of Chemical Physics. 1992. link Times cited: 90 Abstract: We report the ground electronic state, equilibrium geometry,… read more Abstract: We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Sin(n = 2–8) obtained with the linear combination of atomic orbitals‐density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree–Fock and Mo/ller–Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si2 and Si3) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic p... read less J. Murrell and R. E. Mottram, “Potential energy functions for atomic solids,” Molecular Physics. 1990. link Times cited: 109 Abstract: A potential energy function has been proposed for atomic sol… read more Abstract: A potential energy function has been proposed for atomic solids consisting of two-body and three-body terms which over its range of parameters encompasses all simple crystal structures. Phase diagrams have been constructed as a function of a single parameter in the two-body term and one, of several, parameters in the three-body term, and these include as the most stable structures hcp, fcc, bcc, sc and diamond. The hcp and fcc lattices have been shown to distort to lower symmetries with appropriate three-body parameters and these distortions are in accord with known structures. A brief study has been made of the appropriate parameters for silicon. read less K. Laasonen and R. Nieminen, “Molecular dynamics using the tight-binding approximation,” Journal of Physics: Condensed Matter. 1990. link Times cited: 46 Abstract: The authors present an extension of classical molecular dyna… read more Abstract: The authors present an extension of classical molecular dynamics (MD) to include the forces calculated from electronic degrees of freedom using the tight-binding (TB) approximation. The combined MD-TB problem is solved using simulated annealing techniques. As an example they study the structures and energetics of small silicon clusters, containing up to 10 Si atoms. read less A. Mazzone, “Molecular dynamics simulations of impact of energetic silicon clusters onto crystalline silicon,” Journal of Computer-Aided Materials Design. 2002. link Times cited: 3 I. Kaplan, R. Santamaria, and O. Novaro, “Non-additive forces in atomic clusters,” Molecular Physics. 1995. link Times cited: 41 Abstract: The closed recurrence formula which expresses the energy of … read more Abstract: The closed recurrence formula which expresses the energy of m-body interactions through the energies of 2-, 3- and (m - 1)-body ones is obtained. The m-body contributions to the interaction energy of silver clusters are calculated by the all-electron non-local spin density method. The importance of not only 3- but also 4- and 5-body forces for cluster stability has been revealed. The stable geometry of planar and spatial silver clusters is determined by the competition of attractive additive forces and repulsive non-additive forces. The larger magnitude of non-additive forces for three-dimensional conformations in comparison with two-dimensional ones is the reason that for Ag n with n = 4-6 the most stable geometries are planar. read less T. Mittelbach, “Moleküldynamische Untersuchungen an Si-Clustern,” Zeitschrift für Physikalische Chemie. 1992. link Times cited: 1 J. Murrell, “The many‐body expansion of the potential energy function for elemental clusters,” International Journal of Quantum Chemistry. 1990. link Times cited: 16 Abstract: The many-body expansion of the potential energy function of … read more Abstract: The many-body expansion of the potential energy function of elemental clusters is examined in general terms in regard to its convergence for microclusters and the bulk phase. The system Be n and Li n are examined in detail. For Li it is clear that the many-body expansion has no low-order converegence, but it is shown that a potential of the form V=aV (2) +bV (3) gives good binding energies for Li n (3read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_080526771943_001
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001
DOI	10.25950/ae53f73a https://doi.org/10.25950/ae53f73a https://commons.datacite.org/doi.org/10.25950/ae53f73a
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver MFF__MD_514777050453_001
Driver	MFF__MD_514777050453_001
KIM API Version	2.0
Potential Type	mff

Previous Version	MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_000

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 1.08423e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^3 continuous. This means that the model has continuous energy and continuous derivatives at least up to order 3. (Derivatives beyond this order were not tested.)	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
F Unit conversion failed	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Si

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si

Cubic Crystal Basic Properties Table

Species: Si

Tests

ClusterEnergyAndForces__TD_000043093022_003

Conjugate gradient relaxation of atomic cluster v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4

Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1056
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1056
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1088
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1919
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1919
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1056
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1312

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Si v004	view	3670
Cohesive energy versus lattice constant curve for diamond Si v004	view	6226
Cohesive energy versus lattice constant curve for fcc Si v004	view	3976
Cohesive energy versus lattice constant curve for sc Si v004	view	2356

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Si at zero temperature v006	view	6686
Elastic constants for diamond Si at zero temperature v001	view	3423
Elastic constants for fcc Si at zero temperature v006	view	2719
Elastic constants for sc Si at zero temperature v006	view	1631

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Si at zero temperature v004		view	2324

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002	view	1716956
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002	view	60760
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002	view	147756
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002	view	250678
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002	view	98872
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002	view	432889
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002	view	274384
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002	view	44780
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002	view	47028
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002	view	104811
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002	view	77375
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002	view	228886
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002	view	112041
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002	view	1323255
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002	view	74651
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002	view	264592
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002	view	83854
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002	view	53590
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002	view	174017

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Si v007	view	2239
Equilibrium zero-temperature lattice constant for diamond Si v007	view	8349
Equilibrium zero-temperature lattice constant for fcc Si v007	view	3455
Equilibrium zero-temperature lattice constant for sc Si v007	view	2431

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Si v005		view	129382

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002		view	3547109

TriclinicPBCEnergyAndForces__TD_892847239811_003

Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1216
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1216
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1919
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1855
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1951
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1216
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1120
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1216
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1855
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2015
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1184
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1184
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1887
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1855
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2015
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1567

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for diamond Si		view	146873

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for diamond Si		view	5386297

Errors

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002	other	view

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Four_Body_Mistriotis_Flytzanis_Farantos_Si.params
LICENSE.CDDL
kimprovenance.edn
kimspec.edn

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MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001.txz	Tar+XZ	Linux and OS X archive
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001.zip	Zip	Windows archive

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This Model requires a Model Driver. Archives for the Model Driver MFF__MD_514777050453_001 appear below.

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Wiki

The Mistriotis-Flytzanis-Farantos 4-body potential parameters for Si and plots of the potential functions are given below. See the model driver page (linked to above) for the definitions of these parameters and functions.

$$
\begin{align*}
& \alpha=2.0951 \quad \rm \overset{\circ}{A}\\
& R=3.77118\quad \rm \overset{\circ}{A}\\
& B=11.58113\quad \rm \overset{\circ}{A}\\
& A=16.30076\quad \rm eV\\
& Q=5.0\\
&\gamma=2.4\\
&\lambda_3=4.0\\
&\lambda_4=47.0\\
\end{align*}
$$

The following figure shows the plot of $$v_{2}(r_{ij})$$:

![](/wimage/MD_514777050453_000/butnowdevil/2BodyPotential){:height="400px"}

The following figure shows the plot of $$v_{3r}\left(r_{ij},r_{ik}\right)$$:

![](/wimage/MD_514777050453_000/butnowdevil/3BodyPotentialPart1){:height="400px"}

The following figure shows the plot of $$v_{3\theta}\left(\theta_{jik}\right)$$:

![](/wimage/MD_514777050453_000/butnowdevil/3BodyPotentialPart2){:height="400px"}

The following figure shows the plot of $$v_{4r}\left(r_{ij},r_{ik},r_{il}\right)$$:

![](/wimage/MD_514777050453_000/butnowdevil/4BodyPotentialPart1){:height="400px"}

The following figure shows the plot of $$vv_{4\theta}\left(\theta_{jik},\theta_{jil},\theta_{kil}\right)$$:

![](/wimage/MD_514777050453_000/butnowdevil/4BodyPotentialPart2){:height="400px"}

Reference:

A. D. Mistriotis, N. Flytzanis, and S. C. Farantos, "Potential model for silicon clusters", Phys. Rev. B, vol. 39, 1212-1218, 1989

MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

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