Element = Lattice = Model = Element: Pt Lattice: hcp Model: EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_001 Computed model cutoff of 5.300000002458708 Angstroms Computed isolated atomic energy of 0.0 eV for species Pt ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7727900503203315, total energy = -23.067719885768522 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.772790103405714, total energy = -23.06771988576855 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.7727900724858046, total energy = -23.067719885768547 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.772790080460261, total energy = -23.067719885768597 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.7727901156991743, total energy = -23.067719885768597 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: -23.067720 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.7727901022881287, total energy = -23.06771988576858 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: -23.067720 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.7727900329977277, total energy = -23.067719885768433 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: -23.067720 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7727900743484497, total energy = -23.067719885768515 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: -23.067720 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.772790049016478, total energy = -23.06771988576848 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: -23.067720 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7727900799945937, total energy = -23.067719885768597 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: -23.067720 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7727901034057147, total energy = -23.06771988576856 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: -23.067720 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.77279009548947, total energy = -23.067719885768568 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: -23.067720 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.7727900724858046, total energy = -23.067719885768557 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: -23.067720 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.7727901043836027, total energy = -23.06771988576856 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: -23.067720 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.7727901055593973, total energy = -23.067719885768586 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: -23.067720 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.77279010489583, total energy = -23.06771988576858 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: -23.067720 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.7727901156991708, total energy = -23.06771988576859 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: -23.067720 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7727900905301794, total energy = -23.0677198857686 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: -23.067720 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.772790102288126, total energy = -23.06771988576859 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: -23.067720 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7727900888945447, total energy = -23.067719885768568 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: -23.067720 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7727900511701584, total energy = -23.0677198857685 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: -23.067720 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7727900756057338, total energy = -23.067719885768515 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: -23.067720 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.7727900743484497, total energy = -23.06771988576852 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: -23.067720 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.772790099214759, total energy = -23.067719885768568 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: -23.067720 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.772790078818797, total energy = -23.06771988576858 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: -23.067720 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.772790093137883, total energy = -23.06771988576859 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: -23.067720 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.772790076729141, total energy = -23.067719885768593 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: -23.067720 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7727901043836027, total energy = -23.06771988576858 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.7727901034057103, total energy = -23.067719885768533 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7727900762256454, total energy = -23.06771988576854 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.772790070716292, total energy = -23.06771988576858 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.7727901022881234, total energy = -23.067719885768604 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -23.067720 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.7727900724858046, total energy = -23.067719885768554 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: -23.067720 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.772790076211091, total energy = -23.06771988576856 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: -23.067720 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.772790104383601, total energy = -23.067719885768557 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: -23.067720 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.772790099214764, total energy = -23.0677198857686 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 3.622357821037588 = ([1.30639453] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 3.8487551848524375 = ([1.38804419] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 4.075152548667287 = ([1.46969385] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 4.301549912482136 = ([1.5513435] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 4.5279472762969855 = ([1.63299316] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 4.754344640111835 = ([1.71464282] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 4.980742003926684 = ([1.79629248] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 5.207139367741533 = ([1.87794214] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.7727901] Angstroms and c = 5.433536731556383 = ([1.95959179] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.7727901] Angstroms, c = [4.52794728] Angstroms, c/a = 1.632993 Total energy: -23.067719885768604 eV Cohesive energy: -5.766929971442151 eV/atom ============================================================================== ==============================================================================