About meam potential format

Dear lammps users:

I’ve got a problem about meam potential.

As follow is my libaray.meam file of Zr,which is derived from PHYSICAL REVIEW B 74,014101(2006).

Zr libarary.meam:

‘Zr’ ‘hcp’ 12. 40 91.22
4.3993 2.45 1.0 3.00 2.0 3.20 6.36 0.68
1.0 6.3 -3.3 -10.0 1 3

and Zr.meam:

rc = 4.0
delr = 0.1
augt1 = 1
erose_form = 2
nn2(1,1) = 0
Ec(1,1) = 6.36
re(1,1) = 3.2
Cmin(1,1,1) = 1
Cmax(1,1,1) = 1.44

and my input script file is :

units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
neighbor 2.0 bin

---------- Create Atoms ---------------------

read_data dataNew.in (the dataNew.in is the unit cell of Zr which is the same lattices constants as paper)
mass 1 91.22

---------- Define Interatomic Potential --------------------- pair_style meam # ------------------------ FORCE FIELDS ------------------------------

###################################### pair_coeff * * library.meam Zr Zr.meam Zr
###################################### thermo 1
thermo_style custom step temp pe
run 0
The log file showed that the potential energy is -5.9619 eV/atom

Step Temp PotEng
0 0 -11.923885

But the potential energy of Zr showed by paper is -6.37 eV/atom.

There is a 6.259% discrepancy between paper and my result.

So,what’s the problem in my potential file? (libaray.meam or Zr.meam or both)

You can see if Greg Wagner has a suggestion (CCd), but
he is in transition with a move. Otherwise you will have
to look into the details of the MEAM pair style code
and do some debugging I imagine. E.g. figure out
the contributions of various terms.

Steve