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Renamed InP files and tweaked

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This commit is contained in:
Aidan Thompson
2020-06-12 17:58:33 -06:00
parent 574f6307e7
commit ebcc68f2cf
4 changed files with 2 additions and 8 deletions
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9
examples/snap/InP_Cusentino_PRB2020.snap → examples/snap/InP.PRB2020.snap
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@ -1,21 +1,16 @@
# DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) # DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019)
# Definition of SNAP+ZBL potential. # Definition of SNAP+ZBL potential.
set type 1 charge 1e-08
set type 2 charge -1e-08
variable zblcutinner equal 4 variable zblcutinner equal 4
variable zblcutouter equal 4.2 variable zblcutouter equal 4.2
variable zblz1 equal 49 variable zblz1 equal 49
variable zblz2 equal 15 variable zblz2 equal 15
variable rcoul equal 10
# Specify hybrid with SNAP, ZBL, and long-range Coulomb # Specify hybrid with SNAP, ZBL, and long-range Coulomb
pair_style hybrid/overlay coul/long ${rcoul} & pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} & zbl ${zblcutinner} ${zblcutouter} &
snap snap
pair_coeff * * coul/long
pair_coeff 1 1 zbl ${zblz1} ${zblz1} pair_coeff 1 1 zbl ${zblz1} ${zblz1}
pair_coeff 1 2 zbl ${zblz1} ${zblz2} pair_coeff 1 2 zbl ${zblz1} ${zblz2}
pair_coeff 2 2 zbl ${zblz2} ${zblz2} pair_coeff 2 2 zbl ${zblz2} ${zblz2}
pair_coeff * * snap InP_Cusentino_PRB2020.snapcoeff InP_Cusentino_PRB2020.snapparam In P pair_coeff * * snap InP_Cusentino_PRB2020.snapcoeff InP_Cusentino_PRB2020.snapparam In P
kspace_style ewald 1.0e-5

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examples/snap/InP_Cusentino_PRB2020.snapcoeff → examples/snap/InP.PRB2020.snapcoeff
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examples/snap/InP_Cusentino_PRB2020.snapparam → examples/snap/InP.PRB2020.snapparam
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examples/snap/in.snap.InP.PRB2020
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@ -6,7 +6,6 @@ variable nsteps index 100
variable nrep equal 4 variable nrep equal 4
variable a equal 5.83 variable a equal 5.83
units metal units metal
atom_style charge
# generate the box and atom positions using a FCC lattice # generate the box and atom positions using a FCC lattice