# -*-shell-script-*-
#Potential data file for Molybdenum (Mo-42):
d = 4.114825D0
A = 1.887117D0
beta = 0.D0
c = 3.25D0
c0 = 43.4475218D0
c1 = -31.9332978D0
c2 = 6.0804249D0
#Parameters for Modified version
B = 1223.0D0
alpha = 3.9D0
b0 = 2.7255D0




#--------------------------------------------------------
#The following parameters can be calculated from the code.
#--------------------------------------------------------
#Fitted parameters:
#			      .					My results:
#Lattice constant 	a    (A)		3.1472		3.147200
#Cohesive energy		Utot (eV)		6.82		6.8200
#  (The following are in the units of 100 GPa)
#Elastic constants:  
#			C11 			4.647
#			C12			1.615
#			C44			1.089
#			C'			1.516
#			B			2.626
#			Pc			0.263
#
# Calculated parameters:
#
#Vacancy formation energy (unrelaxed)	Ev (eV)		2.58	2.5795
#			 (relaxed)				2.5492
#					   2			
#Surface energy				gama ( mJ/m )	2112
#
#
#Dislocation self energy (per atomic distance, here we use sqrt(6)/6*a):
#	8.394 eV  (my result, derived using a 12x24x12 cell.)
#
	

