Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 Computed model cutoff of 6.395337100513314 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -14.136410 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.5689654960413475, total energy = -14.13640989460545 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: -14.136410 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5689654797315598, total energy = -14.136409894605496 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: -14.136410 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.568965495843442, total energy = -14.136409894605473 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: -14.136410 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5689655357855368, total energy = -14.136409894605409 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: -14.136410 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5689654797315606, total energy = -14.13640989460549 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: -14.136410 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5689655095338813, total energy = -14.136409894605448 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: -14.136410 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.5689654797315598, total energy = -14.136409894605494 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: -14.136410 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.5689654829620854, total energy = -14.136409894605427 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: -14.136410 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5689654895686536, total energy = -14.13640989460549 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: -14.136410 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5689655153080815, total energy = -14.136409894605462 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: -14.136410 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.568965448508969, total energy = -14.136409894605423 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: -14.136410 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.568965479149483, total energy = -14.136409894605494 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: -14.136410 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.568965459131868, total energy = -14.136409894605487 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: -14.136410 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5689654763787972, total energy = -14.136409894605453 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: -14.136410 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5689654227811833, total energy = -14.13640989460536 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: -14.136410 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5689654894173124, total energy = -14.136409894605444 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: -14.136410 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5689654797315598, total energy = -14.136409894605457 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: -14.136410 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5689654656685854, total energy = -14.136409894605437 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: -14.136410 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.568965493142604, total energy = -14.136409894605427 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: -14.136410 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5689654763788, total energy = -14.136409894605446 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: -14.136410 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.568965459195893, total energy = -14.136409894605459 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: -14.136410 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.568965489277616, total energy = -14.136409894605476 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) 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: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136410 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5689654794696253, total energy = -14.136409894605492 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136410 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5689654594811087, total energy = -14.136409894605418 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136410 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.568965508043764, total energy = -14.136409894605409 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136410 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.5689654794521557, total energy = -14.136409894605444 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136410 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.568965476422451, total energy = -14.136409894605455 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136410 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.568965479149483, total energy = -14.136409894605475 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136410 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.568965466023654, total energy = -14.136409894605434 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136410 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 2.568965469271636, total energy = -14.136409894605432 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 3.356082449155479 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 72 Function evaluations: 158 Results for this minimization: a = 2.545246575586561, c = 4.268810479327418, total energy = -14.14916858900446 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 3.5658376022276963 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 75 Function evaluations: 159 Results for this minimization: a = 2.5452465892676743, c = 4.268810439199989, total energy = -14.14916858900441 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 3.775592755299914 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 71 Function evaluations: 149 Results for this minimization: a = 2.5452466038607815, c = 4.268810462609782, total energy = -14.149168589004397 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 3.9853479083721313 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 69 Function evaluations: 151 Results for this minimization: a = 2.545246595386608, c = 4.268810352384776, total energy = -14.149168589004422 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 4.195103061444349 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 75 Function evaluations: 152 Results for this minimization: a = 2.545246569324175, c = 4.268810346877007, total energy = -14.149168589004455 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 4.404858214516566 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 71 Function evaluations: 147 Results for this minimization: a = 2.5452465537826985, c = 4.2688104118631784, total energy = -14.149168589004443 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 4.614613367588784 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 2.5452465879688884, c = 4.268810403918319, total energy = -14.149168589004432 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 4.824368520661001 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 72 Function evaluations: 158 Results for this minimization: a = 2.545246596263252, c = 4.268810442889441, total energy = -14.14916858900443 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896548] Angstroms and c = 5.034123673733219 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.149169 Iterations: 80 Function evaluations: 167 Results for this minimization: a = 2.545246552275557, c = 4.268810414259118, total energy = -14.149168589004429 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.545246575586561 Angstroms, c = 4.268810479327418 Angstroms, c/a = 1.677170 Total energy: -14.14916858900446 eV Cohesive energy: -3.537292147251115 eV/atom ============================================================================== ==============================================================================