Section Geometries RealUnits

#lattice constant for aluminum at 0K first neighbor interaction
LET sqrt3 = 1.73205080756887729353
LET sqrt2 = 1.4142135623730950488
LET r0 = 4.0320*sqrt2/2
LET r1 = r0*sqrt3

LET L0 = 400*r0
LET L1 = 40*r1

LET rcut = 3.89461293159

LET factorX = 80
LET factorY = 12

LET WaveLength = 200
LET NBELEMX = 80
LET ELEMSIZE = 5*r0
LET LFEM0 = ELEMSIZE*NBELEMX
LET LFEM1 = L1

LET BSZ = 4
LET bridgingSize = BSZ*ELEMSIZE
LET boundarySize = 40.0*r0
LET epsilonX = r0/5
LET epsilonY = r0/5

########################
###### geometries ######
########################
# MD geom
GEOMETRY md       CUBE BBOX -L0/2-boundarySize L0/2+boundarySize -L1/2 L1/2
GEOMETRY inner-md CUBE BBOX -L0/2 L0/2 -L1/2 L1/2
GEOMETRY bound-md CUBE BBOX -L0/2+bridgingSize L0/2-bridgingSize -L1/2 L1/2

############ fe left geometries ##########
# FE zone on left
GEOMETRY fe-left  CUBE BBOX -LFEM0-L0/2+bridgingSize -L0/2+bridgingSize -L1/2 L1/2
# non overlap geom in fe-left
GEOMETRY non-overlap-fe-left CUBE BBOX -LFEM0-L0/2+bridgingSize -L0/2-boundarySize+epsilonX -L1/2-2*epsilonY L1/2+2*epsilonY

############ fe right geometries ##########
#FE geom on right
GEOMETRY fe-right CUBE BBOX L0/2-bridgingSize L0/2-bridgingSize+LFEM0 -L1/2 L1/2
# non overlap geom on right
GEOMETRY non-overlap-fe-right CUBE BBOX L0/2+boundarySize+epsilonX L0/2+LFEM0-bridgingSize -L1/2-epsilonY L1/2+epsilonY


############### coupling geometries #################
# boundary geoms
GEOMETRY coupling-boundary-left  CUBE BBOX -L0/2-boundarySize+epsilonX -L0/2-epsilonX -L1/2-epsilonY L1/2+epsilonY
GEOMETRY coupling-boundary-right CUBE BBOX L0/2+epsilonX L0/2+boundarySize -L1/2-epsilonY L1/2+epsilonY
# bridging geoms
GEOMETRY coupling-bridging-left CUBE BBOX -L0/2+epsilonX -L0/2+bridgingSize -L1/2-epsilonY L1/2+epsilonY
GEOMETRY coupling-bridging-right CUBE BBOX L0/2-bridgingSize L0/2-epsilonX -L1/2-epsilonY L1/2+epsilonY

endSection