INPUT

### Post-processing and plotting
# Read previous calculation for plotting
# Will look for output files and plot them, then exit.
PLOT_BANDS    = 0 # plot the dispersion
PLOT_SLICE    = 0 # plot a q-slice
Q_SLICE_INDEX = 2 # the q-point to plot (starts from 0 thanks to python slicing...)

### Do Lorentz fitting
LORENTZ      = 0  # whether to fit peaks
NUM_GUESSES  = 2  # Number of guesses for peak centers
PEAK_GUESSES = 956 1400  # Index of peak center from 'plot_slice' plot. Enter as many as there are NUM_GUESSES

### Options ...
DEBUG      = 0 # this will only average one block. Keep as 0 for production
COMPRESS   = 0 # this will compress the velocity file and exit. Set to 0 to calculate SED.

### Phonon SED calculation
NUM_ATOMS = 512     # number of atoms in structure
NUM_STEPS = 2097152 # MD simulation steps
TIME_STEP = 0.75    # femtoseconds

### Divide up the data for averaging
STRIDE     = 32 # data only printed every 32 steps in the LAMMPS simulation, see the input file.
NUM_SPLITS = 2  # number of blocks to average. If DEBUG = 1, this is overridden as 1.

### Crystal lattice
LAT_PARAMS = 5.431 5.431 5.431  # crystal lattice constants. 
PRIM_VECS  = 1.0 0.0 0.0  0.0 1.0 0.0  0.0 0.0 1.0 # primitive lattice vectors.

### Q-points
NUM_QPATHS  = 1  # number of dispersion paths to include
NUM_QPOINTS = 8  # number of q-points in the disperion paths
QSYM_POINTS = 0.0 0.0 0.0  0.5 0.0 0.0  # end points of the dispersion path in red. reciprocal coords.

### Input and output files 
OUT_PREFIX   = 'si-example'
LATTICE_FILE = 'lattice.dat'
VELS_FILE    = 'vels.dat' 
POS_FILE     = 'pos.dat'
FILE_FORMAT  = 'lammps' # leave this alone unless you know what you are doing! :)

### Eigenvectors, currently manually disabled inside the code... its broken
# WITH_EIGS    = 0 
# EIGVECS_FILE = 'band.yaml' 
# BAND_TO_PLOT = 0