title(max 50 char.)= CHD3+Pt111 500K **** GENERAL ************************************************************************************************************* 1 500 Number of first and last trajectory to be generated 6. Initial distance of center of mass from the surface (Ang) **** VIBRATION *********************************************************************************************************** .true. 500.0 1.5 Use Boltzmann sampling of vibrational levels, Nozzle temperature (K) and maximum relative vibrational energy considered (eV) ; Below (column by column): [i] Normal Mode is quasi-classical (if false, Q and VQ for that normal mode are set to Qmin and 0) / [ii] if true, number of quanta in vibration: .TRUE. 0 ! v1 ( eigenstat. 1 in VASP ) CH stretch .TRUE. 0 ! v2 ( eigenstat. 4 in VASP ) CD stretch .TRUE. 0 ! v3 ( eigenstat. 9 in VASP ) CD deformation .TRUE. 0 ! v4_1 ( eigenstat. 2 in VASP ) CD stretch .TRUE. 0 ! v4_2 ( eigenstat. 3 in VASP ) " .TRUE. 0 ! v5_1 ( eigenstat. 5 in VASP ) CH bend .TRUE. 0 ! v5_2 ( eigenstat. 6 in VASP ) " .TRUE. 0 ! v6_1 ( eigenstat. 7 in VASP ) CD deformation .TRUE. 0 ! v6_2 ( eigenstat. 8 in VASP ) " **** TRANSLATION ********************************************************************************************************* .true. Use a Velocity distribution for normal translational energy. Parameters for velocitty distribution on the following line. 3157.00 270.00 2.5D0 Stream Velocity (m/s), velocity width (m/s), Maximum translational energy considered (eV) .false. 0.00 Shift velocity distribution. If true, by how much (eV) 0.0 If do not use Velocity distribution, initial normal translational energy of the molecule (eV) **** ROTATION ************************************************************************************************************ 0 0 0 Rotational state of the molecule: (J, M, K) .true. if J=0, sample orientation of CHD3 isotropically (if .false. next line for euler angles that specify orientation ) 0.0 0.0 0.0 Euler angles phi, theta, phi (Deg) [see definition of angles in Rotation_ZYZ function in RotationalState.f90] **** IMPACT SITE ********************************************************************************************************* .true. Assign Random impact parameter 0.0 A1 impact parameter (direct coordinate) 0.0 A2 impact parameter (direct coordinate) 8.4643155370304 Surface lattice constant (Ang) 1 10 0 999 Nsurfa Nsurfb Nframea Nframeb - Choose initial conditions of the surface by choosing one random number in [Nsurfa;Nsurfb], which represents the surface number, and one in [Nframea;Nframeb], which represents the frame number. **************************************************************************************************************************