Commit 39d24ab7 authored by Jaap Kroes's avatar Jaap Kroes
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ExTeP potential file header update

parent 5770a20e
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+38 −52
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# B and N mixture, parameterized for Tersoff potential
# values are from Albe et.al - Rad. Eff. Def. Sol. 141 (1997) 85.                                                                                                     
                                                                                                                                                                      
#values are calculated from Albe et. al from                                                                                                                          
# m = 3                                                                                                                                                               
# gamma = 1                                                                                                                                                           
# c = c, d=d                                                                                                                                                          
# cos(thetat0) = h                                                                                                                                                    
# n = n                                                                                                                                                               
# beta = gamma_albe                                                                                                                                                   
# lambda1=beta_albe*sqrt(2*S_albe)                                                                                                                                    
# lambda2=beta_albe*sqrt(2/S_albe)                                                                                                                                    
# lambda3=lambda3                                                                                                                                                     
# A=D0/(S-1)*exp(lambda1*r0)                                                                                                                                          
# B=S*D0/(S-1)*exp(lambda2*r0)                                                                                                                                        
# R = R, D=D                                                                                                                                                          
# values are from Los et al. PhysRevB.96.184108 (2017)

# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs