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Delta factor

As well as 'EvsLC', a similar functionality is provided as

  MD.Type                     DF
by which OpenMX automatically calculates the total energy of the system with volumes of -6, -4, -2, 0, 2, 4, and 6 %, where the original structure given in the input file is taken to be the reference. The regulation of volume is simply performed by considering uniform change of lattice vectors, a-, b-, and c-axes. The volume and the corresponding total energy are output to a file '*.DF'. The data can be used to calculate the delta factor proposed in Ref. [27].

t-ozaki 2013-05-22