Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 Computed model cutoff of 5.999487336725038 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5775796376168745, total energy = -16.101914665294508 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5775796212255964, total energy = -16.10191466529444 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.577579599514138, total energy = -16.101914665294434 Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.577579670771958, total energy = -16.101914665294373 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5775796563364564, total energy = -16.101914665294366 Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5775796751957385, total energy = -16.101914665294395 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5775795939000092, total energy = -16.101914665294476 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.577579587697983, total energy = -16.101914665294363 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 32 Function evaluations: 72 Results for this minimization: a = 2.5775796266854742, total energy = -16.101914665294352 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5775796212255955, total energy = -16.101914665294398 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.577579586952924, total energy = -16.101914665294366 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5775796753354356, total energy = -16.101914665294434 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.57757960120216, total energy = -16.101914665294455 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.577579610375686, total energy = -16.101914665294366 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.577579632028937, total energy = -16.101914665294366 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.5775796212255946, total energy = -16.10191466529439 Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 37 Function evaluations: 83 Results for this minimization: a = 2.577579663693903, total energy = -16.10191466529432 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.577579599514138, total energy = -16.101914665294412 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5775796402012894, total energy = -16.1019146652944 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.577579675614833, total energy = -16.101914665294384 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.577579637616874, total energy = -16.101914665294505 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5775796412955936, total energy = -16.10191466529443 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5775796212255955, total energy = -16.10191466529441 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5775796188972846, total energy = -16.10191466529448 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.5775796430039906, total energy = -16.10191466529437 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5775796376168745, total energy = -16.101914665294473 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5775796150788635, total energy = -16.101914665294373 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.577579607721418, total energy = -16.101914665294334 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.577579591237003, total energy = -16.101914665294327 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.101915 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.577579592471009, total energy = -16.10191466529445 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.300000000000001, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 3.3673359378929684 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 73 Function evaluations: 150 Results for this minimization: a = 2.593339252791303, c = 4.165298009544921, total energy = -16.104680866023706 Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 3.577794434011279 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.5933391524135923, c = 4.165298222534615, total energy = -16.104680866023738 Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 3.7882529301295893 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.593339162072943, c = 4.165298135360757, total energy = -16.10468086602372 Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 3.9987114262478998 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 2.5933391513946376, c = 4.165298207360749, total energy = -16.10468086602368 Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 4.20916992236621 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 63 Function evaluations: 138 Results for this minimization: a = 2.593339177980126, c = 4.16529790719997, total energy = -16.1046808660236 Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 4.419628418484521 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.593339177254464, c = 4.165298114796251, total energy = -16.10468086602373 Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 4.630086914602831 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 66 Function evaluations: 149 Results for this minimization: a = 2.5933391293625165, c = 4.16529823604574, total energy = -16.104680866023678 Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 4.840545410721141 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.593339216562193, c = 4.165298062955895, total energy = -16.104680866023664 Attempting to perform relaxation using initial lattice constant guess of a = [2.57757964] Angstroms and c = 5.051003906839452 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.104681 Iterations: 80 Function evaluations: 167 Results for this minimization: a = 2.593339170881068, c = 4.165298077767188, total energy = -16.104680866023656 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5933391524135923 Angstroms, c = 4.165298222534615 Angstroms, c/a = 1.606153 Total energy: -16.104680866023738 eV Cohesive energy: -4.0261702165059345 eV/atom ============================================================================== ==============================================================================