Element = Lattice = Model = Element: Pt Lattice: hcp Model: MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_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: -17.728732 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.4910388413816724, total energy = -17.728732087061736 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: -17.728732 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.4910388500895344, total energy = -17.728732087061744 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: -17.728732 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.491038844920695, total energy = -17.72873208706174 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: -17.728732 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4910388602409563, total energy = -17.728732087061733 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: -17.728732 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.4910388443619036, total energy = -17.728732087061744 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: -17.728732 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.4910388497635734, total energy = -17.72873208706174 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: -17.728732 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.491038858494722, total energy = -17.728732087061736 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: -17.728732 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.491038852953352, total energy = -17.72873208706174 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: -17.728732 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.491038847342135, total energy = -17.728732087061736 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: -17.728732 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.4910388464573776, total energy = -17.72873208706174 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: -17.728732 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.4910388540709394, total energy = -17.728732087061744 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: -17.728732 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.491038847900927, total energy = -17.728732087061754 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: -17.728732 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.4910388534190133, total energy = -17.728732087061747 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: -17.728732 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.491038848552853, total energy = -17.72873208706174 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: -17.728732 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.491038851533085, total energy = -17.72873208706174 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: -17.728732 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.491038841498084, total energy = -17.72873208706174 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: -17.728732 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.4910388611257064, total energy = -17.728732087061736 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: -17.728732 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.4910388427088037, total energy = -17.728732087061747 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: -17.728732 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4910388497635716, total energy = -17.72873208706174 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: -17.728732 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4910388622432933, total energy = -17.72873208706173 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: -17.728732 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4910388479009264, total energy = -17.72873208706175 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: -17.728732 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.491038850881157, total energy = -17.72873208706174 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: -17.728732 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.491038852953352, total energy = -17.72873208706174 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: -17.728732 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.4910388507414565, total energy = -17.72873208706174 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: -17.728732 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.491038852930068, total energy = -17.728732087061736 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: -17.728732 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.4910388489719497, total energy = -17.72873208706174 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: -17.728732 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.4910388559568646, total energy = -17.728732087061736 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: -17.728732 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4910388501011766, total energy = -17.728732087061744 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: -17.728732 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.4910388538613866, total energy = -17.72873208706174 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: -17.728732 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.491038847241724, total energy = -17.728732087061744 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49103885] Angstroms and c = 3.2542795236307978 = ([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 = [2.49103885] Angstroms and c = 3.4576719938577227 = ([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 = [2.49103885] Angstroms and c = 3.6610644640846477 = ([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 = [2.49103885] Angstroms and c = 3.8644569343115727 = ([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 = [2.49103885] Angstroms and c = 4.067849404538498 = ([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 = [2.49103885] Angstroms and c = 4.271241874765423 = ([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 = [2.49103885] Angstroms and c = 4.474634344992348 = ([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 = [2.49103885] Angstroms and c = 4.6780268152192725 = ([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 = [2.49103885] Angstroms and c = 4.8814192854461975 = ([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 = [2.49103885] Angstroms, c = [4.0678494] Angstroms, c/a = 1.632993 Total energy: -17.728732087061754 eV Cohesive energy: -4.4321830217654385 eV/atom ============================================================================== ==============================================================================