Model name: model_name=EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.311687663197519 cohesive_energy=3.8792944251854573 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 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: 0.02029430334341841 Energy: -1.0599244623740383 Energy: -1.059924462286234 Energy: 0.02029430334341841 Energy: -1.0599244623671489 Energy: -1.059924462348202 Energy: 0.02029430334341841 Energy: -1.0599244622707324 Energy: -1.0599244623344226 Energy: 0.02029430334341841 Energy: -0.7773545152071426 Energy: 0.00544556577798662 Energy: -1.09095951008288 Energy: -0.7773545152088651 Energy: 0.00544556577970904 Energy: -1.0909591630762636 Energy: -0.7773545152123099 Energy: 0.00544556577970904 Energy: -1.0909579498409487 Energy: -0.7773545152088651 Energy: 0.3518794415312799 Energy: -7.346893727308348 Energy: -4.719969488271009 Energy: 0.35187944153640804 Energy: -0.5060728722141336 Energy: -0.3544171942819656 Energy: 0.3518794415312799 Energy: -0.0707357253248773 Energy: -0.35441719336951344 Energy: 0.3518794415329632 Energy: -0.7773545152071426 Energy: -1.0909556764651176 Energy: 0.00544556577798662 Energy: -0.7773545152105875 Energy: -1.0909597613482067 Energy: 0.005445565781431461 Energy: -0.7773545152054202 Energy: -1.090959579945937 Energy: 0.005445565781431461 Energy: -0.7773545152071426 Energy: 0.02029430334341841 Energy: -1.0599244624894015 Energy: -1.0599244623378674 Energy: 0.02029430334341841 Energy: -1.0599244624067252 Energy: -1.059924462368871 Energy: 0.02029430334341841 Energy: -1.0599244624153372 Energy: -1.0599244624067252 Energy: 0.02029430334341841 Energy: -0.7773545152140324 Energy: 0.005445565781431461 Energy: -1.0909572534725414 Energy: -0.7773545152123099 Energy: 0.005445565781431461 Energy: -1.090958482839772 Energy: -0.7773545152105875 Energy: 0.005445565781431461 Energy: -1.090955920885154 Energy: -0.7773545152088651 Energy: 0.3518794415329632 Energy: -0.3544171780949713 Energy: -0.5060728722175392 Energy: 0.3518794415312799 Energy: -0.35441719025158 Energy: -0.3190843668527724 Energy: 0.3518794415346856 Energy: -0.3190843668493276 Energy: -6.583077203174482 Energy: 0.3518794415346856 minimum gb energy = -7.346893727308348 eV minimum distance = 2.29924373587549 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -7.268162361441632 Energy: -8.703414676547398 Energy: -8.56159458768933 Energy: -7.486521748101853 Energy: -8.703416069759664 Energy: -8.426977236701603 Energy: -7.26816236100937 Energy: -8.703415775615774 Energy: -8.23588384631028 Energy: -7.601107643181367 Energy: -8.10824730493231 Energy: -7.772234271429025 Energy: -6.7110613720681425 Energy: -8.113384939427824 Energy: -7.643038453065671 Energy: -6.711072923425063 Energy: -8.104081492771684 Energy: -7.918204943330396 Energy: -6.711073498538437 Energy: -8.1040614378345 Energy: -7.678147265750532 Energy: -7.366678109317617 Energy: -7.561267543460305 Energy: -6.078612879316655 Energy: -7.365587113658272 Energy: -7.537490873126656 Energy: -7.394700650495891 Energy: -7.366413753139556 Energy: -7.8844808845559635 Energy: -6.427183815889217 Energy: -7.874465265522418 Energy: -7.407581710850255 Energy: -7.644907403841533 Energy: -7.874465265568751 Energy: -7.407581547422006 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======================================== theta = 34.04773236999154 ======================================== Energy: -4.895122177439075 Energy: -4.883127075002127 Energy: -4.766786199462382 Energy: -5.161202987650185 Energy: -4.883128678860662 Energy: -4.7667861994294425 Energy: -4.895122177546089 Energy: -4.883128550978367 Energy: -4.766786199816326 Energy: -5.160340965454791 Energy: -5.900609368121908 Energy: -3.5876793747516085 Energy: -5.6564459313350275 Energy: -5.90060963697188 Energy: -3.59208333769194 Energy: -5.825460199864969 Energy: -5.9006093812710745 Energy: -3.5918903596454874 Energy: -5.785560953814529 Energy: -5.900609658704046 Energy: -3.8907608970914267 Energy: -4.341485140955116 Energy: -4.872770418245231 Energy: -4.461675691525974 Energy: -4.323620073630108 Energy: -4.872770418253466 Energy: -3.9599676639321775 Energy: -4.383224248919577 Energy: -4.872770418234938 Energy: -4.4616756863404055 Energy: -4.9199351158717874 Energy: -5.178735687365606 Energy: 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minimum gb energy = -10.500676636801664 eV minimum distance = 2.22562800830759 Angstroms sigma value = 33