From e847777e43d424470ece7ea6e1affd86b39085ee Mon Sep 17 00:00:00 2001 From: Mary Alice Cusentino Date: Wed, 18 Sep 2019 14:34:20 -0600 Subject: [PATCH] Added W-Be example to example/snap folder --- examples/snap/WBe_Wood_PRB2019.snap | 1 + examples/snap/WBe_Wood_PRB2019.snapcoeff | 1 + examples/snap/WBe_Wood_PRB2019.snapparam | 1 + examples/snap/in.snap.WBe.PRB2019 | 48 ++++++ examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 | 154 +++++++++++++++++++ examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 | 154 +++++++++++++++++++ potentials/WBe_Wood_PRB2019.snap | 15 ++ potentials/WBe_Wood_PRB2019.snapcoeff | 117 ++++++++++++++ potentials/WBe_Wood_PRB2019.snapparam | 11 ++ 9 files changed, 502 insertions(+) create mode 120000 examples/snap/WBe_Wood_PRB2019.snap create mode 120000 examples/snap/WBe_Wood_PRB2019.snapcoeff create mode 120000 examples/snap/WBe_Wood_PRB2019.snapparam create mode 100644 examples/snap/in.snap.WBe.PRB2019 create mode 100644 examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 create mode 100644 examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 create mode 100644 potentials/WBe_Wood_PRB2019.snap create mode 100644 potentials/WBe_Wood_PRB2019.snapcoeff create mode 100644 potentials/WBe_Wood_PRB2019.snapparam diff --git a/examples/snap/WBe_Wood_PRB2019.snap b/examples/snap/WBe_Wood_PRB2019.snap new file mode 120000 index 0000000000..35454e3eb8 --- /dev/null +++ b/examples/snap/WBe_Wood_PRB2019.snap @@ -0,0 +1 @@ +../../potentials/WBe_Wood_PRB2019.snap \ No newline at end of file diff --git a/examples/snap/WBe_Wood_PRB2019.snapcoeff b/examples/snap/WBe_Wood_PRB2019.snapcoeff new file mode 120000 index 0000000000..b734e52610 --- /dev/null +++ b/examples/snap/WBe_Wood_PRB2019.snapcoeff @@ -0,0 +1 @@ +../../potentials/WBe_Wood_PRB2019.snapcoeff \ No newline at end of file diff --git a/examples/snap/WBe_Wood_PRB2019.snapparam b/examples/snap/WBe_Wood_PRB2019.snapparam new file mode 120000 index 0000000000..8f3530ffd6 --- /dev/null +++ b/examples/snap/WBe_Wood_PRB2019.snapparam @@ -0,0 +1 @@ +../../potentials/WBe_Wood_PRB2019.snapparam \ No newline at end of file diff --git a/examples/snap/in.snap.WBe.PRB2019 b/examples/snap/in.snap.WBe.PRB2019 new file mode 100644 index 0000000000..1e25bbb6a6 --- /dev/null +++ b/examples/snap/in.snap.WBe.PRB2019 @@ -0,0 +1,48 @@ +# Demonstrate SNAP W-Be potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 1 box +mass 1 183.84 +mass 2 9.012182 + +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He +group tungsten type 1 +group beryllium type 2 +# choose potential + +include WBe_Wood_PRB2019.snap + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} + diff --git a/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 new file mode 100644 index 0000000000..2b889e036b --- /dev/null +++ b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (7 Aug 2019) +# Demonstrate SNAP W-Be potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.1803 +Lattice spacing in x,y,z = 3.1803 3.1803 3.1803 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000234842 secs +mass 1 183.84 +mass 2 9.012182 + +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He + 5 settings made for type/fraction +group tungsten type 1 +123 atoms in group tungsten +group beryllium type 2 +5 atoms in group beryllium +# choose potential + +include WBe_Wood_PRB2019.snap +# Definition of SNAP+ZBL potential. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz1 equal 74 +variable zblz2 equal 4 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 4.8 snap +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 1 zbl 74 ${zblz1} +pair_coeff 1 1 zbl 74 74 +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 1 2 zbl 74 ${zblz2} +pair_coeff 1 2 zbl 74 4 +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff 2 2 zbl 4 ${zblz2} +pair_coeff 2 2 zbl 4 4 +pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be +SNAP Element = W, Radius 0.5, Weight 1 +SNAP Element = Be, Radius 0.417932, Weight 0.959049 +SNAP keyword rcutfac 4.8123 +SNAP keyword twojmax 8 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 1 +SNAP keyword quadraticflag 0 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8123 + ghost atom cutoff = 5.8123 + binsize = 2.90615, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair snap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -8.5980876 0 -8.5596125 -35284.855 + 10 299.29029 -8.5979965 0 -8.5596125 -35299.259 + 20 288.99334 -8.5966759 0 -8.5596124 -35004.093 + 30 269.91027 -8.5942284 0 -8.5596123 -34447.077 + 40 243.57361 -8.5908505 0 -8.5596121 -33687.105 + 50 212.21385 -8.5868284 0 -8.5596119 -32821.864 + 60 178.77144 -8.5825391 0 -8.5596116 -31971.17 + 70 146.71854 -8.578428 0 -8.5596113 -31245.51 + 80 119.50956 -8.5749383 0 -8.5596111 -30724.137 + 90 99.872785 -8.5724197 0 -8.559611 -30440.244 + 100 89.604584 -8.5711027 0 -8.5596109 -30392.805 +Loop time of 3.16831 on 1 procs for 100 steps with 128 atoms + +Performance: 1.364 ns/day, 17.602 hours/ns, 31.563 timesteps/s +199.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.1672 | 3.1672 | 3.1672 | 0.0 | 99.97 +Neigh | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 +Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 +Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 +Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 +Other | | 0.0001433 | | | 0.00 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3710 ave 3710 max 3710 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7420 ave 7420 max 7420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7420 +Ave neighs/atom = 57.9688 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 new file mode 100644 index 0000000000..d8cdae6810 --- /dev/null +++ b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (7 Aug 2019) +# Demonstrate SNAP W-Be potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.1803 +Lattice spacing in x,y,z = 3.1803 3.1803 3.1803 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000317097 secs +mass 1 183.84 +mass 2 9.012182 + +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He + 5 settings made for type/fraction +group tungsten type 1 +123 atoms in group tungsten +group beryllium type 2 +5 atoms in group beryllium +# choose potential + +include WBe_Wood_PRB2019.snap +# Definition of SNAP+ZBL potential. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz1 equal 74 +variable zblz2 equal 4 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 4.8 snap +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 1 zbl 74 ${zblz1} +pair_coeff 1 1 zbl 74 74 +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 1 2 zbl 74 ${zblz2} +pair_coeff 1 2 zbl 74 4 +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff 2 2 zbl 4 ${zblz2} +pair_coeff 2 2 zbl 4 4 +pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be +SNAP Element = W, Radius 0.5, Weight 1 +SNAP Element = Be, Radius 0.417932, Weight 0.959049 +SNAP keyword rcutfac 4.8123 +SNAP keyword twojmax 8 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 1 +SNAP keyword quadraticflag 0 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8123 + ghost atom cutoff = 5.8123 + binsize = 2.90615, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair snap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.167 | 4.167 | 4.167 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -8.5980876 0 -8.5596125 -35284.855 + 10 296.24946 -8.5976065 0 -8.5596124 -35140.29 + 20 282.27904 -8.5958147 0 -8.5596123 -34710.3 + 30 259.54978 -8.5928995 0 -8.5596121 -34060.43 + 40 230.41412 -8.5891626 0 -8.5596119 -33258.275 + 50 197.85135 -8.5849861 0 -8.5596116 -32389.527 + 60 165.21732 -8.5808005 0 -8.5596113 -31550.426 + 70 135.94024 -8.5770455 0 -8.5596111 -30839.006 + 80 113.06617 -8.5741117 0 -8.5596109 -30339.177 + 90 98.542347 -8.572249 0 -8.5596109 -30094.29 + 100 92.524343 -8.5714774 0 -8.5596111 -30091.988 +Loop time of 0.813674 on 4 procs for 100 steps with 128 atoms + +Performance: 5.309 ns/day, 4.520 hours/ns, 122.899 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.79079 | 0.79788 | 0.80888 | 0.8 | 98.06 +Neigh | 7.1049e-05 | 8.0049e-05 | 9.2983e-05 | 0.0 | 0.01 +Comm | 0.0041246 | 0.01515 | 0.022235 | 5.5 | 1.86 +Output | 0.000144 | 0.00017095 | 0.00024796 | 0.0 | 0.02 +Modify | 4.4823e-05 | 5.8889e-05 | 7.2718e-05 | 0.0 | 0.01 +Other | | 0.000338 | | | 0.04 + +Nlocal: 32 ave 37 max 28 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 431 ave 435 max 426 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 927 ave 1071 max 821 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +FullNghs: 1854 ave 2144 max 1624 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 7416 +Ave neighs/atom = 57.9375 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/potentials/WBe_Wood_PRB2019.snap b/potentials/WBe_Wood_PRB2019.snap new file mode 100644 index 0000000000..6c32256a19 --- /dev/null +++ b/potentials/WBe_Wood_PRB2019.snap @@ -0,0 +1,15 @@ +# 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. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz1 equal 74 +variable zblz2 equal 4 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be + diff --git a/potentials/WBe_Wood_PRB2019.snapcoeff b/potentials/WBe_Wood_PRB2019.snapcoeff new file mode 100644 index 0000000000..c72baabd74 --- /dev/null +++ b/potentials/WBe_Wood_PRB2019.snapcoeff @@ -0,0 +1,117 @@ +# LAMMPS SNAP coefficients for WBe + +2 56 +W 0.5 1 + -0.000000000000 # B[0] + -0.001487061994 # B[1, 0, 0, 0] + 0.075808306870 # B[2, 1, 0, 1] + 0.538735683870 # B[3, 1, 1, 2] + -0.074148039366 # B[4, 2, 0, 2] + 0.602629813770 # B[5, 2, 1, 3] + -0.147022424344 # B[6, 2, 2, 2] + 0.117756828488 # B[7, 2, 2, 4] + -0.026490439049 # B[8, 3, 0, 3] + -0.035162708767 # B[9, 3, 1, 4] + 0.064315385091 # B[10, 3, 2, 3] + -0.131936948089 # B[11, 3, 2, 5] + -0.021272860272 # B[12, 3, 3, 4] + -0.091171134054 # B[13, 3, 3, 6] + -0.024396224398 # B[14, 4, 0, 4] + -0.059813132803 # B[15, 4, 1, 5] + 0.069585393203 # B[16, 4, 2, 4] + -0.085344044181 # B[17, 4, 2, 6] + -0.155425254597 # B[18, 4, 3, 5] + -0.117031758367 # B[19, 4, 3, 7] + -0.040956258020 # B[20, 4, 4, 4] + -0.084465000389 # B[21, 4, 4, 6] + -0.020367513630 # B[22, 4, 4, 8] + -0.010730484318 # B[23, 5, 0, 5] + -0.054777575658 # B[24, 5, 1, 6] + 0.050742893747 # B[25, 5, 2, 5] + -0.004686334611 # B[26, 5, 2, 7] + -0.116372907121 # B[27, 5, 3, 6] + 0.005542497708 # B[28, 5, 3, 8] + -0.126526795635 # B[29, 5, 4, 5] + -0.080163926221 # B[30, 5, 4, 7] + -0.082426250179 # B[31, 5, 5, 6] + -0.010558777281 # B[32, 5, 5, 8] + -0.001939058038 # B[33, 6, 0, 6] + -0.027907949962 # B[34, 6, 1, 7] + 0.049483908476 # B[35, 6, 2, 6] + 0.005103754385 # B[36, 6, 2, 8] + -0.054751505141 # B[37, 6, 3, 7] + -0.055556071011 # B[38, 6, 4, 6] + -0.006026917619 # B[39, 6, 4, 8] + -0.060889030109 # B[40, 6, 5, 7] + -0.029977673973 # B[41, 6, 6, 6] + -0.014987527280 # B[42, 6, 6, 8] + -0.006697686658 # B[43, 7, 0, 7] + 0.017369624409 # B[44, 7, 1, 8] + 0.047864358817 # B[45, 7, 2, 7] + -0.001989812679 # B[46, 7, 3, 8] + 0.000153530925 # B[47, 7, 4, 7] + -0.003862356345 # B[48, 7, 5, 8] + -0.009754314198 # B[49, 7, 6, 7] + 0.000777958970 # B[50, 7, 7, 8] + -0.003031424287 # B[51, 8, 0, 8] + 0.015612715209 # B[52, 8, 2, 8] + 0.003210129646 # B[53, 8, 4, 8] + -0.013088799947 # B[54, 8, 6, 8] + 0.001465970755 # B[55, 8, 8, 8] +Be 0.417932 0.959049 + 0.000000000000 # B[0] + -0.000112143918 # B[1, 0, 0, 0] + 0.002449805180 # B[2, 1, 0, 1] + 0.189705916830 # B[3, 1, 1, 2] + -0.019967429692 # B[4, 2, 0, 2] + 0.286015704682 # B[5, 2, 1, 3] + 0.072864063124 # B[6, 2, 2, 2] + 0.108748154196 # B[7, 2, 2, 4] + -0.005203284351 # B[8, 3, 0, 3] + 0.043948598532 # B[9, 3, 1, 4] + 0.105425889093 # B[10, 3, 2, 3] + 0.060460134045 # B[11, 3, 2, 5] + -0.003406205141 # B[12, 3, 3, 4] + 0.002306765306 # B[13, 3, 3, 6] + -0.003845115174 # B[14, 4, 0, 4] + 0.029471162073 # B[15, 4, 1, 5] + 0.054901130330 # B[16, 4, 2, 4] + 0.010910192753 # B[17, 4, 2, 6] + 0.033885210622 # B[18, 4, 3, 5] + 0.008053439551 # B[19, 4, 3, 7] + -0.001432298168 # B[20, 4, 4, 4] + 0.017478027729 # B[21, 4, 4, 6] + -0.003402034990 # B[22, 4, 4, 8] + -0.002655339820 # B[23, 5, 0, 5] + 0.012668749892 # B[24, 5, 1, 6] + 0.037521561888 # B[25, 5, 2, 5] + -0.000682693314 # B[26, 5, 2, 7] + 0.008525913627 # B[27, 5, 3, 6] + 0.008977936348 # B[28, 5, 3, 8] + 0.006922732235 # B[29, 5, 4, 5] + 0.003031883044 # B[30, 5, 4, 7] + -0.000345577975 # B[31, 5, 5, 6] + -0.001041600679 # B[32, 5, 5, 8] + -0.001407625493 # B[33, 6, 0, 6] + 0.004211558640 # B[34, 6, 1, 7] + 0.014450875461 # B[35, 6, 2, 6] + -0.007033326252 # B[36, 6, 2, 8] + 0.004998742185 # B[37, 6, 3, 7] + -0.002824617682 # B[38, 6, 4, 6] + 0.003831871934 # B[39, 6, 4, 8] + -0.005700892700 # B[40, 6, 5, 7] + 0.000184422409 # B[41, 6, 6, 6] + 0.001592696824 # B[42, 6, 6, 8] + -0.000804927645 # B[43, 7, 0, 7] + 0.008465358642 # B[44, 7, 1, 8] + 0.005460531160 # B[45, 7, 2, 7] + -0.000639605094 # B[46, 7, 3, 8] + -0.002403948393 # B[47, 7, 4, 7] + -0.001267042453 # B[48, 7, 5, 8] + 0.003836940623 # B[49, 7, 6, 7] + 0.002333141437 # B[50, 7, 7, 8] + -0.000665360637 # B[51, 8, 0, 8] + -0.003460637865 # B[52, 8, 2, 8] + -0.001598726043 # B[53, 8, 4, 8] + 0.001478744304 # B[54, 8, 6, 8] + 0.000806643203 # B[55, 8, 8, 8] diff --git a/potentials/WBe_Wood_PRB2019.snapparam b/potentials/WBe_Wood_PRB2019.snapparam new file mode 100644 index 0000000000..e4fc4b4459 --- /dev/null +++ b/potentials/WBe_Wood_PRB2019.snapparam @@ -0,0 +1,11 @@ +# required +rcutfac 4.8123 +twojmax 8 + +# optional + +rfac0 0.99363 +rmin0 0 +bzeroflag 1 +quadraticflag 0 +