in_em.fcc

variable		ax equal ${A}
##-----Initialisation------------------------------------------------------------------
units 					metal 
boundary				p p p 

lattice					fcc ${A}
region 					whole block  -10 10 -10 10 -10 10
create_box 				1 whole								

pair_style              eam/alloy
pair_coeff              * * FeNiCr_Bonny_2013_ptDef.eam.alloy Ni 
neighbor                2.0 bin
neigh_modify            delay 5 check yes one 100000 page 100000000
read_dump				${Siabox} 0 x y z add yes box no format xyz
#------------------------------定义间隙--------------------------------
variable		dis equal 0.27
variable		dx atom "x/v_ax - floor(x/v_ax)"
variable		dy atom "y/v_ax - floor(y/v_ax)"
variable		dz atom "z/v_ax - floor(z/v_ax)"
variable		SIAs atom 	" sqrt((v_dx)^2+(v_dy)^2+(v_dz)^2) > v_dis  && &
									   sqrt((v_dx-0.5)^2+(v_dy)^2+(v_dz-0.5)^2) > v_dis && &
									   sqrt((v_dx-0.5)^2+(v_dy-0.5)^2+(v_dz)^2) > v_dis && &
									   sqrt((v_dx)^2+(v_dy-0.5)^2+(v_dz-0.5)^2) > v_dis && &
									   sqrt((v_dx-1)^2+(v_dy-0.5)^2+(v_dz-0.5)^2) > v_dis && &
									   sqrt((v_dx-0.5)^2+(v_dy-1)^2+(v_dz-0.5)^2) > v_dis && &
									   sqrt((v_dx-0.5)^2+(v_dy-0.5)^2+(v_dz-1)^2) > v_dis && &
									   sqrt((v_dx)^2+(v_dy)^2+(v_dz-1)^2) > v_dis && &
									   sqrt((v_dx)^2+(v_dy-1)^2+(v_dz)^2) > v_dis && &
									   sqrt((v_dx-1)^2+(v_dy)^2+(v_dz)^2) > v_dis && &
									   sqrt((v_dx)^2+(v_dy-1)^2+(v_dz-1)^2) > v_dis && &
									   sqrt((v_dx-1)^2+(v_dy-1)^2+(v_dz)^2) > v_dis && &
									   sqrt((v_dx-1)^2+(v_dy)^2+(v_dz-1)^2) > v_dis && &
									   sqrt((v_dx-1)^2+(v_dy-1)^2+(v_dz-1)^2) > v_dis"									   
#-------------------------------输出间隙--------------------------------
group			SIAs dynamic all var SIAs every 100
variable		numSIAs equal count(SIAs)
##--Minimization-------------------------------
log                     log.em.T${Temp}.G${n}
thermo					1
thermo_style			custom step time temp dt pe ke etotal press vol v_numSIAs lx
dump					mini all xyz 1 minall.${n}.*.xyz
min_style 				cg
minimize 				1e-24 1e-24 ${ministep} 1000
#undump					mini
reset_timestep			0