Browsing School of Materials Engineering (Articles) by Subject "2D-optimize"
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Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize) (Elsevier B.V., 2013-04-05)A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron ...