Element = Lattice = Model = Element: Si Lattice: hcp Model: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species Si ============================================================================== ============================================================================== 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: -16.659220 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.9682739034295125, total energy = -16.659220449092693 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: -16.659220 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.9682738952338688, total energy = -16.659220449092693 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: -16.659220 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.9682739061536267, total energy = -16.659220449092693 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: -16.659220 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.968273907527335, total energy = -16.659220449092693 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: -16.659220 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.9682739041745694, total energy = -16.659220449092693 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: -16.659220 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9682739038020394, total energy = -16.659220449092693 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: -16.659220 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9682739015668638, total energy = -16.65922044909269 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: -16.659220 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9682738902047276, total energy = -16.65922044909269 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: -16.659220 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.96827389597893, total energy = -16.65922044909269 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: -16.659220 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.968273900169881, total energy = -16.659220449092693 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: -16.659220 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.968273898586631, total energy = -16.659220449092693 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: -16.659220 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.9682739125564677, total energy = -16.65922044909269 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: -16.659220 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9682739074341953, total energy = -16.65922044909269 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: -16.659220 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.9682738963514566, total energy = -16.65922044909269 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: -16.659220 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.9682739024050537, total energy = -16.659220449092693 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: -16.659220 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.968273903476074, total energy = -16.65922044909269 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: -16.659220 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.968273892998695, total energy = -16.659220449092697 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: -16.659220 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.9682739076088183, total energy = -16.65922044909269 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: -16.659220 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.9682739062234753, total energy = -16.659220449092693 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: -16.659220 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.968273909168783, total energy = -16.659220449092693 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: -16.659220 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.9682739067822688, total energy = -16.659220449092693 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: -16.659220 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.9682739065960044, total energy = -16.659220449092693 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: -16.659220 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.968273897888139, total energy = -16.659220449092693 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: -16.659220 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9682739095762343, total energy = -16.65922044909269 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: -16.659220 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.9682739078998557, total energy = -16.65922044909269 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.96827389] Angstroms and c = 3.877736775824745 = ([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 = 4.0 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 = [2.96827389] Angstroms and c = 4.120095324313792 = ([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 = 4.0 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 = [2.96827389] Angstroms and c = 4.362453872802838 = ([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 = 4.0 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 = [2.96827389] Angstroms and c = 4.604812421291886 = ([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 = 4.0 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 = [2.96827389] Angstroms and c = 4.847170969780933 = ([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 = 4.0 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 = [2.96827389] Angstroms and c = 5.08952951826998 = ([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 = 4.0 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 = [2.96827389] Angstroms and c = 5.331888066759026 = ([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 = 4.0 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 = [2.96827389] Angstroms and c = 5.574246615248073 = ([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 = 4.0 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 = [2.96827389] Angstroms and c = 5.816605163737121 = ([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 = 4.0 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 = [2.96827389] Angstroms, c = [4.84717097] Angstroms, c/a = 1.632993 Total energy: -16.659220449092697 eV Cohesive energy: -4.164805112273174 eV/atom ============================================================================== ==============================================================================