Added Vashishta potential
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examples/vashishta/InP.vashishta
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examples/vashishta/InP.vashishta
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# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002
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#
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# Vashishta potential file for InP, Branicio, Rino, Gan and Tsuzuki,
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# J. Phys Condensed Matter 21 (2009) 095002
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#
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# These entries are in LAMMPS "metal" units:
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# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
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# lambda1, lambda4, rc, r0, gamma = Angstroms;
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# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
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# other quantities are unitless
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# element1 element2 element3
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# H eta Zi Zj lambda1 D lambda4
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# W rc B gamma r0 C cos(theta)
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In In In 273.584 7 -1.21 -1.21 4.5 0.0 2.75
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0.0 6.0 0.0 0.0 0.0 0.0 0.0
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P P P 1813.06 7 1.21 1.21 4.5 52.7067 2.75
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0.0 6.0 0.0 0.0 0.0 0.0 -0.333333333333
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In P P 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
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270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333
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P In In 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
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270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333
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In In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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In P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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P In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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P P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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41
examples/vashishta/SiO.1990.vashishta
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examples/vashishta/SiO.1990.vashishta
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# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990).
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#
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# Vashishta potential file for SiO2, P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo,
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# Phys. Rev. B 41, 12197 (1990).
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#
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# These parameters, some inferred indirectly, give a good
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# match to the energy-volume curve for alpha-quartz in Fig. 2 of the paper.
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#
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# These entries are in LAMMPS "metal" units:
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# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
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# lambda1, lambda4, rc, r0, gamma = Angstroms;
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# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
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# other quantities are unitless
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#
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# element1 element2 element3
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# H eta Zi Zj lambda1 D lambda4
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# W rc B gamma r0 C cos(theta)
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Si Si Si 0.82023 11 1.6 1.6 999 0.0 4.43
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0.0 10.0 0.0 0.0 0.0 0.0 0.0
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O O O 743.848 7 -0.8 -0.8 999 22.1179 4.43
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0.0 10.0 0.0 0.0 0.0 0.0 0.0
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O Si Si 163.859 9 -0.8 1.6 999 44.2357 4.43
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0.0 10.0 20.146 1.0 2.60 0.0 -0.77714596
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Si O O 163.859 9 1.6 -0.8 999 44.2357 4.43
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0.0 10.0 5.0365 1.0 2.60 0.0 -0.333333333333
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Si O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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Si Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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O Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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O O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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26
examples/vashishta/data.quartz
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examples/vashishta/data.quartz
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# SiO2 alpha quartz
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9 atoms
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2 atom types
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0 4.913400 xlo xhi
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0 4.255129 ylo yhi
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0 5.405200 zlo zhi
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-2.456700 0.0 0.0 xy xz yz
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Masses
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1 28.0855
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2 15.9994
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Atoms
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1 1 2.308807 0.000000 3.603467
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2 1 -1.154403 1.999485 1.801733
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3 1 -1.154403 -1.999485 0.000000
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4 2 1.375998 1.140800 4.245244
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5 2 -1.675961 0.621249 7.848711
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6 2 0.299963 -1.762049 6.046977
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7 2 0.299963 1.762049 -4.245244
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8 2 -1.675961 -0.621249 -0.64177
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9 2 1.375998 -1.140800 -2.443511
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examples/vashishta/in.indiumphosphide
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examples/vashishta/in.indiumphosphide
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# calculate the energy volume curve for InP zincblende
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# define volume range and filename
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variable ndelta equal 100
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variable volatom_min equal 20.0
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variable volatom_max equal 29.0
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variable evsvolfile string evsvol.dat
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# set up cell
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units metal
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boundary p p p
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# setup loop variables for box volume
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variable amin equal ${volatom_min}^(1/3)*2
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variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
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variable scale equal (${delta}/v_volatom+1)^(1/3)
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# set up 8 atom InP zincblende unit cell
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lattice diamond ${amin}
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region box prism &
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0 1 &
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0 1 &
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0 1 &
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0 0 0
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create_box 2 box
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create_atoms 1 box &
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basis 5 2 &
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basis 6 2 &
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basis 7 2 &
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basis 8 2
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mass 1 114.76
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mass 2 30.98
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# choose potential
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pair_style vashishta
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pair_coeff * * InP.vashishta In P
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# setup neighbor style
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neighbor 1.0 nsq
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neigh_modify once no every 1 delay 0 check yes
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# setup output
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thermo_style custom step temp pe press vol
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thermo_modify norm no
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variable volatom equal vol/atoms
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variable eatom equal pe/atoms
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print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
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# loop over range of volumes
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label loop
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variable i loop ${ndelta}
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change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
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# calculate energy
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# no energy minimization needed for zincblende
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run 0
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print "${volatom} ${eatom}" append ${evsvolfile}
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next i
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jump SELF loop
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examples/vashishta/in.sio2
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examples/vashishta/in.sio2
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# test Vashishta potential for quartz
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units metal
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boundary p p p
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atom_style atomic
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read_data data.quartz
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replicate 4 4 4
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velocity all create 2000.0 277387 mom yes
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displace_atoms all move 0.05 0.9 0.4 units box
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pair_style vashishta
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pair_coeff * * SiO.1990.vashishta Si O
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neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 10
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timestep 0.001
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#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
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#dump_modify 1 element Si O
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run 100
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