Element = Lattice = Model = Element: P Lattice: hcp Model: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 eV for species P ============================================================================== ============================================================================== 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: -8.899603 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7263340471312434, total energy = -8.899602991727486 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: -8.899603 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.72633404796943, total energy = -8.899602991727487 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: -8.899603 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.7263340438366868, total energy = -8.899602991727484 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: -8.899603 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.726334048435097, total energy = -8.899602991727484 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: -8.899603 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.726334064453844, total energy = -8.899602991727484 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: -8.899603 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.7263340586214335, total energy = -8.899602991727484 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: -8.899603 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.726334053277969, total energy = -8.899602991727484 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: -8.899603 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.7263340689241886, total energy = -8.89960299172748 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: -8.899603 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7263340532779714, total energy = -8.899602991727486 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: -8.899603 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.7263340473175055, total energy = -8.899602991727486 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: -8.899603 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7263340483885257, total energy = -8.899602991727487 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: -8.899603 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.726334038376808, total energy = -8.899602991727484 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: -8.899603 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7263340447098017, total energy = -8.899602991727484 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: -8.899603 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.726334053277969, total energy = -8.899602991727487 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: -8.899603 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.7263340422883626, total energy = -8.89960299172749 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: -8.899603 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.726334052949096, total energy = -8.899602991727487 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: -8.899603 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.726334044337272, total energy = -8.899602991727484 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: -8.899603 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.7263340423814952, total energy = -8.899602991727487 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: -8.899603 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7263340400066225, total energy = -8.899602991727486 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: -8.899603 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.726334050483999, total energy = -8.899602991727486 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: -8.899603 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.726334055885671, total energy = -8.899602991727487 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: -8.899603 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.7263340459205194, total energy = -8.899602991727486 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: -8.899603 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7263340521603823, total energy = -8.899602991727482 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: -8.899603 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7263340448029307, total energy = -8.899602991727484 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: -8.899603 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.7263340443372712, total energy = -8.899602991727487 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: -8.899603 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.726334053557368, total energy = -8.899602991727484 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: -1.782649 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 4.4771901653148225, total energy = -1.7826489822641916 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: -8.899603 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.726334046208649, total energy = -8.899602991727486 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: -8.899603 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.726334042102094, total energy = -8.899602991727487 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: -8.899603 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7263340523466453, total energy = -8.899602991727484 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.72633404] Angstroms and c = 3.5616678783925035 = ([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 = [2.72633404] Angstroms and c = 3.784272120792035 = ([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 = [2.72633404] Angstroms and c = 4.006876363191567 = ([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 = [2.72633404] Angstroms and c = 4.229480605591098 = ([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 = [2.72633404] Angstroms and c = 4.45208484799063 = ([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 = [2.72633404] Angstroms and c = 4.674689090390162 = ([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 = [2.72633404] Angstroms and c = 4.897293332789693 = ([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 = [2.72633404] Angstroms and c = 5.119897575189224 = ([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 = [2.72633404] Angstroms and c = 5.342501817588756 = ([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 = [2.72633404] Angstroms, c = [4.45208485] Angstroms, c/a = 1.632993 Total energy: -8.89960299172749 eV Cohesive energy: -2.2249007479318723 eV/atom ============================================================================== ==============================================================================