HESSEMAT

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HESSEMAT defines the Hesse matrix in Cartesian coordinates ( ) for the use in Thermodynamic integration with harmonic reference. For a system containing atoms, HESSEMAT has lines. The first line specifies potential energy (in eV) of the relaxed system for which is computed. The following lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of HESSEMAT consist of block of lines each. Each block contains information related to a single eigenmode of : the first line specified the eigenvalue (in eV/) and remaining and lines the eigenvector (in Cartesian coordinates) in a 3-column format.