Merge remote-tracking branch 'origin/ml_chem_snap'

# DATE: 2020-04-04 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 

# Definition of SNAP potential Ta_Cand06A

# Assumes 1 LAMMPS atom type

variable zblcutinner equal 4

variable zblcutouter equal 4.8

variable zblz equal 73

# Specify hybrid with SNAP, ZBL

pair_style hybrid/overlay &

zbl ${zblcutinner} ${zblcutouter} &

mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor

pair_coeff 1 1 zbl ${zblz} ${zblz}

pair_coeff * * mliap Ta

# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 

# LAMMPS SNAP parameters for Ta_Cand06A

# required

rcutfac 4.67637

twojmax 6

# elements

nelems 1

elems Ta 

radelems 0.5

welems 1

# optional

rfac0 0.99363

rmin0 0

bzeroflag 0

# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 

# LAMMPS SNAP coefficients for Ta_Cand06A

# nelements ncoeff

1 31

-2.92477

-0.01137

-0.00775

-0.04907

-0.15047

0.09157

0.05590

0.05785

-0.11615

-0.17122

-0.10583

0.03941

-0.11284

0.03939

-0.07331

-0.06582

-0.09341

-0.10587

-0.15497

0.04820

0.00205

0.00060

-0.04898

-0.05084

-0.03371

-0.01441

-0.01501

-0.00599

-0.06373

0.03965

0.01072

# Definition of SNAP+ZBL potential.

variable zblcutinner equal 4

variable zblcutouter equal 4.8

variable zblz equal 74

# Specify hybrid with SNAP and ZBL

pair_style hybrid/overlay &

zbl ${zblcutinner} ${zblcutouter} &

mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor 

pair_coeff 1 1 zbl ${zblz} ${zblz}

pair_coeff * * mliap W

# required

rcutfac 4.73442

twojmax 6

# elements

nelems 1

elems W 

radelems 0.5

welems 1

# optional

rfac0 0.99363

rmin0 0

bzeroflag 1