# # mdrun configuration file # ## potential ## potential albe 14 6 cutoff 2.96 nnd 2.351 ## integration algorithm ## intalgo verlet timestep 1.0 ## simulation volume ## volume 48.861 48.861 48.861 pbc 1 1 1 ## temperature / pressure ## temperature 723 pressure 0.0 ## initial lattice ## lattice diamond #lattice zincblende element1 14 element2 6 fill lc 9 9 9 5.429 ## atom attributes ## aattr t h123 ## initial simulation run ## prerun 100 avgskip 0 ## system attributes, eg ensemble ctrl, equi ctrl, relaxation steps ## sattr pctrl 100.0 tctrl 100.0 prelax 1.0 trelax 1.0 rsteps 100 avgrst 1 ## more stages ## stage ins_atoms 10 1 14 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5 1.5 stage ins_atoms 1 1 6 1 vh123 rand -2.715 -2.715 -2.715 2.715 2.715 2.715 1.5 stage continue 10000 #stage anneal 723 -1.0 ## report / log / visualization / save files ## elog 10 tlog 10 plog 10 vlog 10 save 100 visualize 100