HESSEMAT

HESSEMAT defines the Hesse matrix in Cartesian coordinates (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \underline{\mathbf{H}}^\mathbf{x}} ) for the use in Thermodynamic integration with harmonic reference. For a system containing Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): N atoms, HESSEMAT has Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle (3N+1)(N+1)} lines. The first line specifies potential energy Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V_{0,\mathbf{x}}(\mathbf{x}_0)} (in eV) of the relaxed system for which Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \underline{\mathbf{H}}^\mathbf{x}} is computed. The following Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): 3N 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.