plot_dispersion = .true.
#--- Method, Temperature, and mass ---------------
method = 'md'
GPa = -0.15
kelvin = 30
mass_amu = 38.24
Q_Nose = 0.1

#--- System geometry -----------------------------
bulk_or_film = 'bulk'
L = 64 64 64

#--- Elastic Constants ---------------------------
B11 = 126.731671475652
B12 =  41.7582963902598
B44 =  49.2408864348646

#--- From perovskite-optcell2-p.gp ---------------
B1xx = -185.347187551195 [eV/Angstrom^2]
B1yy = -3.28092949275457 [eV/Angstrom^2]
B4yz = -14.5501738943852 [eV/Angstrom^2]
P_k1 = -267.98013991724 [eV/Angstrom^6]
P_k2 = 197.500718362573 [eV/Angstrom^6]
P_k3 = 830.199979293529 [eV/Angstrom^6]
P_k4 = 641.968099408642 [eV/Angstrom^8]
P_alpha = 78.9866142426818 [eV/Angstrom^4]
P_gamma = -115.484148812672 [eV/Angstrom^4]
#kappa = -1.51821042113588 [eV/Angstrom^2]
#(- 8.1460516421 (- (/  -3.812330 2) -1.51821042113588)) =>  8.53400622096412 new P_kappa2

#--- Time step -----------------------------------
dt = 0.002 [pico second]
n_thermalize = 1
n_average    = 1
n_coord_freq = 3

#--- From eigenvalues2j --------------------------
# original  P_kappa2 =    8.1460516421 [eV/Angstrom^2] =    0.0838298622 [Hartree/Bohr^2]
P_kappa2 = 8.53400622096412
j =  -2.08403 -1.12904  0.68946 -0.61134  0.00000  0.27690  0.00000    [eV/Angstrom^2]
a0	  =   3.98597    [Angstrom]
Z_star      =  10.33000
epsilon_inf =   6.86915

#--- Initial dipole configrations ----------------
init_dipo_avg = 0.0   0.0   0.0    [Angstrom]  # Average   of initial dipole displacements
init_dipo_dev = 0.03  0.03  0.03   [Angstrom]  # Deviation of initial dipole displacements
