VarName	Values	Default Value	Description
JobName	string	no name	a name for the job
RanSeed	real(0,1)	0.5	A seed for the random number generator
ReadVel	logical	.false.	on/off reading velocity block
SCF	logical	.false.	on/off self consistent field method
VBias	real	0.0	bias factor
MaxOrbsPerAtom	integer	8	maximum number of orbitals per atom
Units	AU, eVA, SI, ARU	AU	system of units: atomic units(AU), electronVolt-Angstrom(eVA), International(SI), Rydberg Atomic Units(ARU)
BondType	Harrison, GSP	Harrison	bond type
Embedding	logical	.true.	on/off embedding method
Electrostatics	PointCharges, Multipoles	PointCharges	method use to compute electrostatic interaction
PrecomputeMultipoles	logical	.true.	on/off precompute multipoles
SCFType	TB+UJ, TB+UJO,TB+U, TB+UO	TB+UJ	SCF method TB+UJ is for average U and J (spin calculations only) TD+U average U for non-sp
SCFSteps	integer	100	maximum number of steps used for scf
SCFMix	real	0.85	mixing parameter
SCFTol	real	1e-8	convergence tolerance
SCFMixN	integer	4	number of iterations to mix
RunType	SinglePoint, BODynamics, Ehrenfest, EhrenfestDamped, Fit, GeometryOptimization, ForceTest,	SinglePoint	Type of calculation
HElThres	real	1e-10	hamiltionian element thresold. Any element smaller that the thresold is made zero.
CollinearSpins	logical	.false.	on/off collinear spins
MaxIt	integer	500	maximum number of iterations used to find Fermi level
ChargeTol	real	1e-10	charge tolerance used to find Fermi level
NetCharge	real	0.0	Net charge on the system
ElectronicTemperature	real	300.0	Electronic temperature, used to compute occupation numbers if you choose Fermi-Dirac method
ElectronicW	real	0.05	Electronic W, used to compute occupation numbers if you choose Methfessel-Paxton method
MPN	integer	2	the order of Hermite polynomials used to find Fermi level by Methfessel-Paxton method
ElectronicMu	real	0.0	chemical potential, used to compute occupation numbers if you choose constant method
DMOccTol	real	1e-10	density matrix occupation tolerance
SymRefRho	logical	.false.	on/off symmetric reference density matrix
Screened	logical	.false.	on/off bare Coulomb or screened electrostatic interaction
WriteAnimation	logical	.true.	on/off writing animation file
DeltaT	real	0.001	time step used to evolve equtions of motion
Nsteps	integer	100	number of steps used to evolve equtions of motion
VelScale	logical	.false.	on/off scaling velocities
IonicTemperature	real	300.0	Ionic temperature
BiasRampSteps	integer	0	for how many steps to apply bias
EulerSteps	integer	100	after each EulerSteps apply an Euler integration of equations of motions
Gamma	real	0.3	dumping factor for Ehrenfest equation
FitType	Simplex,SA, SimplexSA	Simplex	fitting method (Simplex, Simplex-Simulated Annealing, Simulated Annealing)
NoFitParams	integer	0	numbers of parameters to fit
FitTol	real	1.0e-4	the tolerance accepted in fit
RestartFit	logical	.false.	on/off restarting the fit from a previous point
FitNeps	integer	4	number of terms used to compute the termination criteria
SimplexMaxIter	integer	10000	maximum number of iterations in the simplex method
SAMaxFeval	integer	100000	maximum number of cost function evaluations in SA method
SACyscles	integer	20	maximum number of cycles in SA method
SAnBefRed	integer	5	number of iterations before temperature reduction in SA method
SATemp	real	100.0	iinitial temperature in SA method
SAStep	real	1.0	SA initial step
SAStepAdj	real	2.0	SA step adjustment
SATempRed	real	0.5	SA temperature reduction factor
SimplexMaxIter	integer	10000	maximum number of iterations in the simplex method
SATempRed	real	0.5	SA temperature reduction factor
SATemp	real	100.0	initial temperature in SA method
ForceTolerance	real	10E-10	force tolerance for geometry optimisation
GeomOptAlg	LBFGS, BFGS	LBFGS	Geometry Optimisation Algorithm Linear BFGS or BFGS (Broyden-Fletcher-Goldfarb-Shanno))
DerivStep	real	10E-3	step used for numercal derivatives