# ds1.txt
# mbfit: a sample data for CBED simulation 
# Comment lines:  # or % or COMMENT{  }COMMENT
# ----------------------------------------------------------------------
# job type
#  DISPSURF_MODE: dispersion surface
# ----------
DISPSURF_MODE
# ----------------------------------------------------------------------
# For changing internal control parameters
EPS_CONTROL_PARAMETERS{
}EPS_CONTROL_PARAMETERS
# ----------------------------------------------------------------------
# ----------------------------------------------------------------------
# Crystal structural data block
CRYSTAL_STRUCTURE_DATA{
#
LATTICE{
227     # Number of space group
# lattice parameter [in Angstrom units]
5.43    # a
5.43    # b
5.43    # c
90.0    # alpha
90.0    # beta
90.0    # gamma
}LATTICE
#
ATOM{
1  # Number of independent sites.
##
SITE{
SI
0.0    # x (fractional coordinate)
0.0    # y
0.0    # z
ISO    # ISO: isotropic-B / ANISO: anisotropic-B
0.5    # 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
DISPSURF_CALCULATION_CONDITION{
#
INCIDENT_BEAM{
1   1   1    # Incidence (upward)
1   1   1    # Surface normal (upward)
2   -2  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]
1    # Calc. type [should be 1 for DISPSURF_MODE]
81   # numh: number of calc. points  > 5  (total~sq(numh))
-2.0  2.0    # hbgn, hend
0.0  1.0     # gbgn, gend
}CALC_KXY_RANGE
#
BEAM_SEARCH{
# Automatic beam search
2                  # Beam search [0:manual, 1:automatic-wg, 2:automatic-sg]
200  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_BRANCH{
1  7    # Number of branches to be calculated (begin, end)
}OUTPUT_BRANCH
#
OUTPUT_REFLEX{
2       # Number of reflections (0 means no output of epsCg and intensities)
# indices hkl
0 0 0
2  -2  0
}OUTPUT_REFLEX
#
OUTPUT_THICKNESS{
2    # Number of thicknesses for output # (0: no intensity output)
# thicknesses (Angstrom)
250
500
}OUTPUT_THICKNESS
}DISPSURF_CALCULATION_CONDITION
