# s4.txt
# mbfit: a sample data for CBED simulation 
# AlN
# Comment lines:  # or % or COMMENT{  }COMMENT
# ----------------------------------------------------------------------
# job type
# SIM_MODE: CBED simulations
# ----------
SIM_MODE
# ----------------------------------------------------------------------
# For changing internal control parameters
EPS_CONTROL_PARAMETERS{
}EPS_CONTROL_PARAMETERS
# ----------------------------------------------------------------------
# Crystal structural data block
CRYSTAL_STRUCTURE_DATA{
#
LATTICE{
186     # space group number
# lattice parameter [in Angstrom units]
3.11    # a
3.11    # b
4.98    # c
90.0    # alpha
90.0    # beta
120.0    # gamma
}LATTICE
#
ATOM{
2  # Number of independent sites.
##
SITE{
AL
0.0    # x (fractional coordinate)
0.0    # y
0.0    # z
ISO    # ISO: isotropic-B / ANISO: anisotropic-B
0.3    # B [A^{2}]
1.0    # occupancy [0.0-1.0]
0      # f table (0:Mott+BK, 1:BK+BK)
}SITE
##
SITE{
N
0.0    # x (fractional coordinate)
0.0    # y
0.3821 # z
ISO    # ISO: isotropic-B / ANISO: anisotropic-B
0.4    # B [A^{2}]
1.0    # occupancy [0.0-1.0]
0      # f table (0:Mott+BK, 1:BK+BK)
}SITE
}ATOM
#
LOW_ORDER_FG{
0    # number of low-order g
}LOW_ORDER_FG
}CRYSTAL_STRUCTURE_DATA
# ----------------------------------------------------------------------
# ----------------------------------------------------------------------
# Simulation: calculation condition block
SIM_CALCULATION_CONDITION{
#
INCIDENT_BEAM{
0   0   1    # Incidence	(upward)
0   0   1    # Surface normal (upward)
1   0   0    # ZOLZ base vector
0.0          # H tilt
0.0          # G tilt
100.0        # Accelerating Voltage [kV]
}INCIDENT_BEAM
#
CALC_KXY_RANGE{
0    # cal_range_flag  [dummy: always 0]
2    # Calc. type [0:0D, 1:1D, 2:2D disk, 3:2D square]
81   # numh: number of calc. points  > 5  (total~sq(numh))
-1.0  1.0    # hbgn, hend
-1.0  1.0    # gbgn, gend
}CALC_KXY_RANGE
#
BEAM_SEARCH{
# Automatic beam search
2                    # Beam search method [0:manual, 1:auto[wg], 2:[sg]]
400  4.0  0  0       # num_g_limit, g_max[A^{-1}], lz_min, lz_max
0.02   0.03  1e+11   # sg_exact_max,  sg_bethe_max,  xi_g_max
}BEAM_SEARCH
#
OUTPUT_REFLEX{
0  # Number of reflections to be calculated (0:all)
# indices hkl
#
}OUTPUT_REFLEX
OUTPUT_THICKNESS{
# Number of thicknesses for output
8
# thicknesses (in Angstrom units)
250
500
750
1000
1250
1500
1750
2000
}OUTPUT_THICKNESS
}SIM_CALCULATION_CONDITION
