User Tools

Site Tools


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

Donate Powered by PHP Valid HTML5 Valid CSS Driven by DokuWiki