{"author" "Daniel Karls" "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "data-method" "computation" "description" "Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_160162914153_000 and ClusterEnergyAndForces_4atom_Si__TE_160162914153_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point)." "domain" "openkim.org" "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "properties" ["tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed"] "short-id" "RD_011810484347_000" "source-citations" [{"author" "Kresse, G. and Hafner, J." "doi" "10.1103/PhysRevB.47.558" "issue" "1" "journal" "Phys. Rev. B" "month" "Jan" "pages" "558--561" "publisher" "American Physical Society" "recordkey" "RD_011810484347_000a" "recordtype" "article" "title" "Ab initio molecular dynamics for liquid metals" "volume" "47" "year" "1993"} {"abstract" "We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the linear tetrahedron method and the finite temperature density-functional theory, (b) iterative methods for the diagonalization of the Kohn-Sham Hamiltonian and a discussion of an efficient iterative method based on the ideas of Pulay's residual minimization, which is close to an order Natoms2 scaling even for relatively large systems, (c) efficient Broyden-like and Pulay-like mixing methods for the charge density including a new special ‘preconditioning’ optimized for a plane-wave basis set, (d) conjugate gradient methods for minimizing the electronic free energy with respect to all degrees of freedom simultaneously. We have implemented these algorithms within a powerful package called VAMP (Vienna ab-initio molecular-dynamics package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semi-conducting surfaces, phonons in simple metals, transition metals and semiconductors) and turned out to be very reliable." "author" "G. Kresse and J. Furthmüller" "doi" "10.1016/0927-0256(96)00008-0" "issn" "0927-0256" "journal" "Computational Materials Science" "number" "1" "pages" "15 - 50" "recordkey" "RD_011810484347_000b" "recordtype" "article" "title" "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set" "volume" "6" "year" "1996"} {"abstract" "The construction of accurate pseudopotentials with good convergence properties for the first-row and transition elements is discussed. We show that by combining an improved description of the pseudowavefunction inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence can be achieved. With the new pseudopotentials, basis sets with no more than 75-100 plane waves per atom are sufficient to reproduce the results obtained with the most accurate norm-conserving pseudopotentials." "author" "Kresse, G. and Hafner, J." "doi" "10.1088/0953-8984/6/40/015" "journal" "Journal of Physics: Condensed Matter" "number" "40" "pages" "8245" "recordkey" "RD_011810484347_000c" "recordtype" "article" "title" "Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements" "volume" "6" "year" "1994"} {"author" "Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias" "doi" "10.1103/PhysRevLett.77.3865" "issue" "18" "journal" "Phys. Rev. Lett." "month" "Oct" "pages" "3865--3868" "publisher" "American Physical Society" "recordkey" "RD_011810484347_000d" "recordtype" "article" "title" "Generalized Gradient Approximation Made Simple" "volume" "77" "year" "1996"} {"author" "Kresse, G. and Furthmüller, J." "doi" "10.1103/PhysRevB.54.11169" "issue" "16" "journal" "Phys. Rev. B" "month" "Oct" "pages" "11169--11186" "publisher" "American Physical Society" "recordkey" "RD_011810484347_000e" "recordtype" "article" "title" "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set" "volume" "54" "year" "1996"} {"author" "Vanderbilt, David" "doi" "10.1103/PhysRevB.41.7892" "issue" "11" "journal" "Phys. Rev. B" "month" "Apr" "pages" "7892--7895" "publisher" "American Physical Society" "recordkey" "RD_011810484347_000f" "recordtype" "article" "title" "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism" "volume" "41" "year" "1990"} {"author" "Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias" "doi" "10.1103/PhysRevLett.78.1396" "issue" "7" "journal" "Phys. Rev. Lett." "month" "Feb" "pages" "1396--1396" "publisher" "American Physical Society" "recordkey" "RD_011810484347_000g" "recordtype" "article" "title" "Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]" "volume" "78" "year" "1997"}] "species" ["Si"]}