Model name: model_name=EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.6583648324012783 cohesive_energy=4.002359338938538 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=60.0 Max. denominator: max_denominator=8 Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5 Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.018474402436980817 Energy: 0.2816523256805834 Energy: -0.6552124584849794 Energy: 0.2816734752844558 Energy: 0.018474402436980817 Energy: 0.28165232568155574 Energy: 0.2762628886069198 Energy: 0.1356545627471203 Energy: -0.4524464656206833 Energy: 0.04286056870783189 Energy: -0.4547590261291296 Energy: 0.1356545627451756 Energy: -0.4524464656839675 Energy: 0.04286056870733184 Energy: 0.01847440243623074 Energy: 0.2816523256808334 Energy: -1.0719268337526477 Energy: 0.2816734752844558 Energy: 0.01847440243673079 Energy: 0.28165232568155574 Energy: 0.2762628886071421 Energy: 0.1356545627471203 Energy: -0.45244646549458706 Energy: 0.04286056870783189 Energy: -0.4547590261054328 Energy: 0.1356545627456479 Energy: -0.4524464655493149 Energy: 0.04286056870733184 Energy: 0.01847440243575847 Energy: 0.2816523256805834 Energy: 0.2762628886076421 Energy: 0.2816734752847059 Energy: 0.01847440243623074 Energy: 0.28165232568130566 Energy: 0.27626288860836445 Energy: 0.1356545627471203 Energy: -0.4524464656761334 Energy: 0.04286056870758187 Energy: -0.45475902615063185 Energy: 0.1356545627449256 Energy: -0.45244646562140556 Energy: 0.04286056870733184 minimum gb energy = -1.0719268337526477 eV minimum distance = 2.56485414055959 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: -3.3776577641854564 Energy: -3.4048789930155956 Energy: -3.6941891267047797 Energy: -3.342600276052797 Energy: -3.3806777658100295 Energy: -3.3975629656198647 Energy: -3.7058281484167894 Energy: -3.4292582124820026 Energy: -3.4394134669733867 Energy: -3.9399585941848883 Energy: -3.8650515633339944 Energy: -3.4292581769415085 Energy: -3.433486468189836 Energy: -3.9395006549095144 Energy: -3.2838595468959033 Energy: -3.4086993557694316 Energy: -3.117363352424631 Energy: -3.4367384679034676 Energy: -3.2906728577141973 Energy: -3.4086996048187035 Energy: -3.115132814052234 Energy: -3.270360058910789 Energy: -3.818308526892592 Energy: -3.173817611939391 Energy: -3.7546926971005554 Energy: -3.2720824679770937 Energy: 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======================================== theta = 46.82644889274107 ======================================== Energy: -0.9779091929481821 Energy: -0.7962656709497001 Energy: -1.5082611745305117 Energy: -0.8342765187351917 Energy: -0.977909192944256 Energy: -0.7962656709424089 Energy: -1.508261174528829 Energy: -0.8798918166503836 Energy: -1.7347760118686124 Energy: -1.3563982015188571 Energy: -1.4706655538588695 Energy: -0.8798918158369453 Energy: -1.7290552455643589 Energy: -1.3563982015166143 Energy: -1.0149411635545487 Energy: -1.0022368001352324 Energy: -1.2449257316794198 Energy: -0.9756831904893453 Energy: -1.014941163549501 Energy: -1.0022368047882328 Energy: -1.244925731678859 Energy: -1.3891339950278885 Energy: -1.6218294304011043 Energy: -1.2120700248145153 Energy: -1.1640336162712943 Energy: -1.3891339956798783 Energy: -1.591689001018811 Energy: -1.212070024817294 Energy: -1.5792998015778543 Energy: -1.1495076015795167 Energy: -1.4716644257996443 Energy: -1.3713440087276143 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======================================== Energy: -0.8063628459972768 Energy: -1.4311578267868077 Energy: -1.9935308255065445 Energy: -1.4311577686639292 Energy: -0.8063628459937483 Energy: -1.431157872276518 Energy: -2.1135286698031392 Energy: -0.806362845996571 Energy: -1.4311577174335843 Energy: -1.4921132619128579 Energy: -1.4311578057832586 Energy: -0.8063628459972768 Energy: -1.4311577890008593 Energy: -1.4921132584521235 Energy: -0.806362845996571 Energy: -1.4311577006533343 Energy: -1.8106388655242185 Energy: -1.4311581061210308 Energy: -0.8063628459951597 Energy: -1.4311578110413712 Energy: -1.913208753413444 Energy: -0.8063628459979826 Energy: -1.431157826776222 Energy: -2.411196562702894 Energy: -1.4311576397207826 Energy: -0.806362845996571 Energy: -1.4311578355148293 Energy: -2.3241087866339196 Energy: -0.8063628459972768 Energy: -1.4311577800513373 Energy: -0.948555391776906 Energy: -1.4311581540697986 Energy: -0.8063628459972768 Energy: -1.4311577180437773 Energy: 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2.34396951151776 Angstroms sigma value = 23