Element = Lattice = Model = Element: Si Lattice: hcp Model: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 Computed model cutoff of 3.9999803829193117 Angstroms Computed isolated atomic energy of -2.1001409907262314 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: -76.100490 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 1.5919605858624002, total energy = -76.10049016443111 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: -11.173908 Iterations: 69 Function evaluations: 165 Results for this minimization: a = 1.7364065148867671, total energy = -11.173907706656138 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: -76.100490 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 1.5919605903327465, total energy = -76.10049016431776 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: -76.100490 Iterations: 41 Function evaluations: 93 Results for this minimization: a = 1.5919605870381939, total energy = -76.10049016443133 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: -76.100490 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 1.5919605998700723, total energy = -76.10049016441573 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: -76.100490 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 1.5919605901464817, total energy = -76.10049016439467 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: -11.173908 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 1.7364065283676609, total energy = -11.173907706589375 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: -10.786025 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.1907396396854892, total energy = -10.786024560703368 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: -10.786025 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.1907396323978903, total energy = -10.786024560703794 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: -11.089174 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7198312147986146, total energy = -11.08917374261847 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: -11.089174 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.7198311822488908, total energy = -11.08917374261847 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: -11.089174 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 2.719831177592277, total energy = -11.089173742618442 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: -11.089174 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.719831218943, total energy = -11.08917374261847 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: -11.089174 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.719831202924252, total energy = -11.08917374261847 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: -11.089174 Iterations: 32 Function evaluations: 72 Results for this minimization: a = 2.719831198966131, total energy = -11.089173742618499 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: -11.089174 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 2.7198311689193364, total energy = -11.089173742618442 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: -9.112597 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 3.154215395450593, total energy = -9.11259727722637 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: -11.089174 Iterations: 34 Function evaluations: 78 Results for this minimization: a = 2.719831168651581, total energy = -11.089173742618414 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: -11.089174 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.719831228558905, total energy = -11.08917374261847 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: -9.112597 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.1542153999209406, total energy = -9.11259727722637 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: -11.089174 Iterations: 35 Function evaluations: 81 Results for this minimization: a = 2.71983127593994, total energy = -11.089173742618414 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: -11.089174 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.7198311984539014, total energy = -11.089173742618499 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: -11.089174 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.7198311928659678, total energy = -11.089173742618442 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: -11.089174 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.7198312014341326, total energy = -11.089173742618499 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: 0.000000 Iterations: 32 Function evaluations: 94 Results for this minimization: a = 4.2, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [1.59196059] Angstroms and c = 2.0797286020614094 = ([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 = [1.59196059] Angstroms and c = 2.2097116396902474 = ([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 = [1.59196059] Angstroms and c = 2.3396946773190854 = ([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 = [1.59196059] Angstroms and c = 2.4696777149479234 = ([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 = [1.59196059] Angstroms and c = 2.5996607525767614 = ([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 = [1.59196059] Angstroms and c = 2.7296437902055994 = ([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 = [1.59196059] Angstroms and c = 2.8596268278344374 = ([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 = [1.59196059] Angstroms and c = 2.9896098654632755 = ([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 = [1.59196059] Angstroms and c = 3.1195929030921135 = ([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 = [1.59196059] Angstroms, c = [2.59966075] Angstroms, c/a = 1.632993 Total energy: -76.10049016443133 eV Cohesive energy: -19.025122541107834 eV/atom ============================================================================== ==============================================================================