I’d like to use an eam-potential I found on Interatomic Potentials Repository Project
[
Interatomic Potentials Repository ProjectInteratomic Potentials Repository Project
](https://www.ctcms.nist.gov/potentials/Al.html)
This one:Zhakhovskii, V. V., N. A. Inogamov, Y. V. Petrov, S. I. Ashitkov, and K. Nishihara (2009), Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials, Applied Surface Science, 255(24), 9592–9596. DOI: 10.1016/j.apsusc.2009.04.082
The description says its in setfl format. And actually lammps doesn’t complain as well
Hower, it really doesn’t look like all the other eam.alloy potentials in my lammps folders.
According to http://lammps.sandia.gov/doc/pair_eam.html there should be 3 sections for a single-element potential.
Following the three header lines are three arrays of tabulated values:
- embedding function F(rho) (Nrho values)
- effective charge function Z® (Nr values)
- density function rho® (Nr values)
But the potential has only a single section with 5 columns…here is how it looks
! EAM potential for Al from the original analytical potential in file Al-EAM-Zhak1 of 2 October 2007.
! Vasily V. Zhakhovsky: [email protected]... The potential is fitted by stress-matching method upto compression V/V0=0.3
! bulk modulus B=81.57 GPa at (P=0,T=0). See details in Appl. Surf. Sci., vol.255, pp. 9592-9596 (2009)
1 Al 3.36069 ! cohesive energy [eV] to check
8193 6.7138671875E-04 8193 8.392333984375E-04 6.875
13 26.9815384 4.032 fcc
0.0000000000000000E+00 -6.3980610815881616E-03 -1.2780087746439362E-02 -1.9146131609598164E-02 -2.5496244064162111E-02
-3.1830476282473409E-02 -3.8148879217302950E-02 -4.4451503603026750E-02 -5.0738399956794779E-02 -5.7009618579692320E-02
-6.3265209557893928E-02 -6.9505222763809896E-02 -7.5729707857225548E-02 -8.1938714286432998E-02 -8.8132291289356054E-02
-9.4310487894667575E-02 -1.0047335292289995E-01 -1.0662093498754849E-01 -1.1275328249616762E-01 -1.1887044365146048E-01
-1.2497246645236110E-01 -1.3105939869511032E-01 -1.3713128797432445E-01 -1.4318818168405720E-01 -1.4923012701885524E-01
-1.5525717097480685E-01 -1.6126936035058384E-01 -1.6726674174847725E-01 -1.7324936157542620E-01 -1.7921726604404065E-01
-1.8517050117361730E-01 -1.9110911279114950E-01 -1.9703314653233064E-01 -2.0294264784255128E-01 -2.0883766197789014E-01
-2.1471823400609871E-01 -2.2058440880758026E-01 -2.2643623107636177E-01 -2.3227374532106085E-01 -2.3809699586584576E-01
-2.4390602685139035E-01 -2.4970088223582243E-01 -2.5548160579566631E-01 -2.6124824112677997E-01 -2.6700083164528560E-01
-2.7273942058849571E-01 -2.7846405101583172E-01 -2.8417476580973894E-01 -2.8987160767659403E-01 -2.9555461914760800E-01
-3.0122384257972362E-01 -3.0687932015650665E-01 -3.1252109388903221E-01 -3.1814920561676563E-01 -3.2376369700843777E-01
Is this really a setfl-format potential? If so, what do the columns correspond to?
Best regards,
frank.