soft:siman:calculation
Description of Calculation() object
Fields:
cl.time - time in seconds of calculation cl.maxforce_list - list of maximum forces acting on atoms during relaxation [(atom_number, max_force), ...]. atom number is from zero, force in meV/A cl.maxforce - the final force in meV/A at the end of relaxtion
Methods:
soft/siman/calculation.txt · Last modified: 2025/03/27 19:12 by admin