Section Calculation Modes::Geometry Optimization
Default 1.0 amu
The Fire algorithm (GOMethod = fire) assumes that all degrees of freedom are comparable. All the velocities should be on the same scale, which for heteronuclear systems can be roughly achieved by setting all the atom masses equal, to the value specified by this variable. By default the mass of a proton is selected (1 amu). However, a selection of GOFireMass = 0.01 can, in manys systems, speed up the geometry optimization procedure. If GOFireMass <= 0, the masses of each species will be used.
main/geom_opt.F90 : 428
call parse_variable(sys%namespace, 'GOFireMass', M_ONE*unit_amu%factor, g_opt%fire_mass, unit = unit_amu)