Helllo everyone !
I want to use the parameters in papar (PHYSICAL REVIEW B 68, 144112 ~2003) for MEAM of second NN neighbours.
parameters given in this paper includes(Table 1)
Ec re B A b(0) b(1) b(2) b(3) t(1) t(2) t(3) Cmax Cmin d
Pt 5.77 2.770 2.884 0.90 4.92 2.2 6.0 2.2 3.94 22.20 3.84 2.80 1.53 0.05
But I meet some something that is not clear to me. ( I am using it for a single metal system for Pt)
firstly , I write a Pt.meam file contains :
nn2(1,1)=1
Cmax(1,1,1)= (value in the table)
Cmin(1,1,1) =(value in the table)
Ec(1,1)=(value in the table)
re(1,1)=(value in the table)
but the question is : firsly , should I write these b0 ,b1,b2,b3, t1,t2,t3 also in this file ? or modify the library.meam file?
if I should write these parameters into the file “library.meam”, what are the parameters not in the table (needed for 1NN MEAM) ?
secondly, how to use the parameters in the table “B”,“d” which are not used above?
thirdly , the potential formula selecting labels including ibar,augt1, attrac,repuls,erose_form,emb_lin_neg,bkgd_dyn.
I could find the ibar=3 according the literature above, but I am not sure how to set other paramters to be compatible with these paramters
In the paper above?
Thank you for any suggestions!