Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 Computed model cutoff of 6.5012958812341415 Angstroms Computed isolated atomic energy of 0.0 eV for species Al ============================================================================== ============================================================================== 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 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 = 1.75 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 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 = 2.0 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 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 = 2.125 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.25 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 = 2.25 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... 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: -13.147791 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.85771017797524, total energy = -13.147791190829876 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: -13.147791 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8577101449482143, total energy = -13.147791190829912 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: -13.147791 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8577102224342528, total energy = -13.147791190829851 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: -13.147791 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.857710150443018, total energy = -13.147791190829851 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: -13.147791 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.8577101573348047, total energy = -13.147791190829938 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: -13.147791 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8577101696282616, total energy = -13.147791190829889 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: -13.147791 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8577101696282625, total energy = -13.147791190829908 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: -13.147791 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.857710131024941, total energy = -13.147791190829881 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: -13.147791 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8577101282775392, total energy = -13.147791190829874 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: -13.147791 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.857710101827978, total energy = -13.147791190829864 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: -13.147791 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8577101454138742, total energy = -13.14779119082989 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: -13.147791 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8577101891860366, total energy = -13.147791190829864 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: -13.147791 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.85771014075726, total energy = -13.147791190829869 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 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 = 4.0 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.125 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 = 4.125 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.25 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 = 4.25 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.4375 Angstroms and c = -0.7144345083117603 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... 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: Attempted to evaluate energy at a = -0.4500000000000117 Angstroms and c = -0.7348469228349725 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... 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: -13.147791 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.857710128277539, total energy = -13.147791190829876 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.147791 Iterations: 38 Function evaluations: 85 Results for this minimization: a = 2.8577101781964314, total energy = -13.147791190829892 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.147791 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.857710193376986, total energy = -13.147791190829869 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.147791 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.857710137963295, total energy = -13.147791190829892 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.147791 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8577101786620864, total energy = -13.147791190829915 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.147791 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.85771022243425, total energy = -13.14779119082984 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: Attempted to evaluate energy at a = -0.5374999999999961 Angstroms and c = -0.8777338244972991 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... 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: Attempted to evaluate energy at a = -0.5500000000000078 Angstroms and c = -0.8981462390205114 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.5625 Angstroms and c = -0.9185586535436918 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 5.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.5750000000000117 Angstroms and c = -0.9389710680669041 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 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 = 5.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.5875000000000039 Angstroms and c = -0.9593834825900844 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.6000000000000156 Angstroms and c = -0.9797958971132967 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.6125000000000078 Angstroms and c = -1.000208311636477 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 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 = 6.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.625 Angstroms and c = -1.0206207261596576 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.6937500000000005, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.6500000000000128 Angstroms and c = -1.0614455552060647 Angstroms; the model cutoff was estimated to be 6.5012958812341415 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 6.625, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 3.7332969163940835 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 75 Function evaluations: 157 Results for this minimization: a = 2.8404952219449306, c = 4.731511671447446, total energy = -13.152358357038414 Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 3.9666279736687136 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 78 Function evaluations: 166 Results for this minimization: a = 2.840495239744509, c = 4.731511565561426, total energy = -13.152358357038352 Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 4.199959030943344 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 2.840495189682856, c = 4.731511739585642, total energy = -13.15235835703839 Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 4.433290088217974 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 66 Function evaluations: 141 Results for this minimization: a = 2.8404952137223853, c = 4.7315116934541015, total energy = -13.152358357038379 Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 4.666621145492604 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.8404952039932865, c = 4.731511640947986, total energy = -13.152358357038375 Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 4.899952202767234 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.8404951730666825, c = 4.7315117324162195, total energy = -13.152358357038377 Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 5.133283260041864 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 2.8404952110571786, c = 4.731511699674504, total energy = -13.15235835703838 Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 5.366614317316494 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 2.8404952477692036, c = 4.731511736929812, total energy = -13.152358357038349 Attempting to perform relaxation using initial lattice constant guess of a = [2.85771016] Angstroms and c = 5.599945374591124 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.152358 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.840495184954472, c = 4.731511668891427, total energy = -13.152358357038379 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8404952219449306 Angstroms, c = 4.731511671447446 Angstroms, c/a = 1.665735 Total energy: -13.152358357038414 eV Cohesive energy: -3.2880895892596036 eV/atom ============================================================================== ==============================================================================