Element = Lattice = Model = Element: Pt Lattice: hcp Model: MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002 Computed model cutoff of 4.5000000042096095 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: -14.103286 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5560664027929336, total energy = -14.103286494666754 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: -14.103286 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5560664029791953, total energy = -14.103286494666749 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: -14.103286 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.556066397577524, total energy = -14.103286494666753 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: -14.103286 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5560663975775295, total energy = -14.103286494666749 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: -14.103286 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5560664057731657, total energy = -14.10328649466675 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: -14.103286 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.556066397018733, total energy = -14.103286494666754 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: -14.103286 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5560663957148804, total energy = -14.103286494666749 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: -14.103286 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5560663887299597, total energy = -14.103286494666749 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: -14.103286 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.556066398322584, total energy = -14.10328649466675 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: -14.103286 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.556066387146713, total energy = -14.103286494666746 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: -14.103286 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5560664042364802, total energy = -14.10328649466675 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: -14.103286 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.556066397577524, total energy = -14.103286494666753 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: -14.103286 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5560663958312944, total energy = -14.10328649466675 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: -14.103286 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5560663962038244, total energy = -14.103286494666749 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: -14.103286 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.556066393479705, total energy = -14.103286494666754 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: -14.103286 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5560663996497164, total energy = -14.10328649466675 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: -14.103286 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.556066405773162, total energy = -14.103286494666746 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: -14.103286 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.55606639693724, total energy = -14.10328649466675 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: -14.103286 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5560663939919324, total energy = -14.103286494666753 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: -14.103286 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.556066400045528, total energy = -14.10328649466675 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: -14.103286 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5560663937591013, total energy = -14.103286494666749 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: -14.103286 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5560664018616057, total energy = -14.10328649466675 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: -14.103286 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5560663901269436, total energy = -14.103286494666746 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: -14.103286 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.556066396104867, total energy = -14.103286494666749 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: -14.103286 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5560663938522326, total energy = -14.10328649466675 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: -14.103286 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.556066399722478, total energy = -14.103286494666747 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: -14.103286 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5560663966461994, total energy = -14.10328649466675 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: -14.103286 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.55606639724283, total energy = -14.10328649466675 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: -14.103286 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5560663912445265, total energy = -14.10328649466675 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: -14.103286 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.556066395396191, total energy = -14.103286494666753 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.5560664] Angstroms and c = 3.3392311656074596 = ([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 = 4.625 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 = [2.5560664] Angstroms and c = 3.5479331134579257 = ([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 = 4.625 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 = [2.5560664] Angstroms and c = 3.756635061308392 = ([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 = 4.625 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 = [2.5560664] Angstroms and c = 3.965337009158858 = ([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 = 4.625 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 = [2.5560664] Angstroms and c = 4.174038957009325 = ([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 = 4.625 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 = [2.5560664] Angstroms and c = 4.382740904859791 = ([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 = 4.625 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 = [2.5560664] Angstroms and c = 4.591442852710257 = ([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 = 4.625 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 = [2.5560664] Angstroms and c = 4.800144800560723 = ([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 = 4.625 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 = [2.5560664] Angstroms and c = 5.008846748411189 = ([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 = 4.625 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 = [2.5560664] Angstroms, c = [4.17403896] Angstroms, c/a = 1.632993 Total energy: -14.103286494666754 eV Cohesive energy: -3.5258216236666886 eV/atom ============================================================================== ==============================================================================