keeeto / dlpoly_eam Goto Github PK

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STEP 1:  Compile all .f files and rename executables:
	 cross_pair.f -> cross_pair.exe
	 density.f    -> density.exe
	 embedding.f  -> embedding.exe
	 morse.f      -> morse.exe

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STEP 2: To create the TABEAM file you will need files with input
   	parameters for each potential.
	
	There are inputs for Pair, Density and Embedding potentials.
	There must be one of each of these for each atom type considered.
	They are named:
			morse_mod.dat.$N
			embed_mod.dat.$N
			dens_mod.dat.$N

		Where $N = 1,2,3 .... Number of atom types.

	The Format of the files (examples of each type for Ag are included):

	morse_mod :
Line 1:            Atom Symbol (This must be a character of max length 2)
Line 2:		   lower limit, upper limit (These are the cutoffs for the potential, must be real numbers)
Line 3:		   A, alpha, r_eq, kappa  (Named as in Acta Mater. 49 (2001) 4005 - 4015)
Line 4:		   B, beta, lambda        (Names as above)
Line 5:		   grid density 	  (The gap between points on the mesh, a real number, in Angstrom)


	embed_mod :
Line 1:            Atom Symbol (This must be a character of max length 2)
Line 2:		   lower limit, upper limit (These are the cutoffs for the potential, must be real numbers)
Line 3:		   F_n1, F_n2, F_n3, F_1, F_2, F_3, F_e  (Named as in Acta Mater. 49 (2001) 4005 - 4015)
Line 4: 	   F_n0,F_0				 (Named as above)
Line 5:		   rho_e,eta				 (Named as above)
Line 6:		   grid density 	  (The gap between points on the mesh, a real number, in Angstrom)


	dens_mod :
Line 1:            Atom Symbol (This must be a character of max length 2)
Line 2:		   lower limit, upper limit (These are the cutoffs for the potential, must be real numbers)
Line 3:		   f_e,beta,r_e,lambda
Line 6:		   grid density 	  (The gap between points on the mesh, a real number, in Angstrom)


**************NOTE: When constructing cross pair potentials it is VERY IMPORTANT that the lower limit, 
	            upper limit and grid density be the same in the morse_mod file of all species.

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STEP 3: Run the code. Just type ./Make_Alloy_EAMS.csh $N   [In this case $N = number of different atoms + 1]*

* Yes, there is a +1, due to my horrible programing practice, but I just don't like zero as an index.


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Examples:

There are example input files for Ag and Pb in the Elements folder.
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