Browsing School of Materials Engineering (Articles) by Subject "New package"
Now showing items 1-1 of 1
-
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 ...