{"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 randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_907592504706_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_907592504706_001).  A plane-wave basis with an energy cutoff of 250 eV was used.  A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points)."
 "domain" "openkim.org"
 "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3"
 "properties" ["tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed"]
 "short-id" "RD_217023270771_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_217023270771_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_217023270771_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_217023270771_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_217023270771_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_217023270771_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_217023270771_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_217023270771_000g"
                      "recordtype" "article"
                      "title" "Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]"
                      "volume" "78"
                      "year" "1997"}]
 "species" ["Si"]}