Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 Computed model cutoff of 6.302360169999338 Angstroms Computed isolated atomic energy of -0.01713608898 eV for species Co ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -1567.377537 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 1.48214441165328, total energy = -1567.3775370759197 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: -1567.377537 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 1.4821444161236283, total energy = -1567.3775370759558 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)) Optimization terminated successfully. Current function value: -1567.377537 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.4821444218745452, total energy = -1567.377537075954 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)) Optimization terminated successfully. Current function value: -17.484128 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.506876018643381, total energy = -17.484127803269732 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: -17.484128 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5068759935849814, total energy = -17.484127803269743 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: -17.484128 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.506876012310386, total energy = -17.484127803269725 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: -17.484128 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5068760167050645, total energy = -17.484127803269708 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: -17.484128 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.5068760197609663, total energy = -17.484127803269722 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: -17.484128 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.506875957548619, total energy = -17.484127803269686 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: -17.484128 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 2.5068760186433785, total energy = -17.48412780326974 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: -17.484128 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.506875992566346, total energy = -17.484127803269722 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: -17.484128 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.506876015523448, total energy = -17.48412780326972 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: -17.484128 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5068760197609663, total energy = -17.484127803269722 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: -17.484128 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.506876020133495, total energy = -17.484127803269686 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 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 = 3.5 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 = 3.5 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 = 3.625 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 = 3.625 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 = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.484128 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5068759843707085, total energy = -17.484127803269722 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: -17.484128 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.506876004487272, total energy = -17.48412780326976 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: -17.484128 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5068760186433785, total energy = -17.484127803269747 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: -17.484128 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.506875983811917, total energy = -17.484127803269732 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: -17.484128 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.506875965383366, total energy = -17.4841278032697 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: -17.484128 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.506875976352603, total energy = -17.484127803269764 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 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 = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.484128 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.506875989801481, total energy = -17.484127803269754 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: -17.484128 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5068759772228097, total energy = -17.484127803269736 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: Attempted to evaluate energy at a = -0.4875000000000078 Angstroms and c = -0.7960841664045456 Angstroms; the model cutoff was estimated to be 6.302360169999338 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 = 5.0 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: Attempted to evaluate energy at a = -0.5 Angstroms and c = -0.816496580927726 Angstroms; the model cutoff was estimated to be 6.302360169999338 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 = 5.125 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: Attempted to evaluate energy at a = -0.5125000000000117 Angstroms and c = -0.8369089954509383 Angstroms; the model cutoff was estimated to be 6.302360169999338 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 = 5.25 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: Attempted to evaluate energy at a = -0.5250000000000039 Angstroms and c = -0.8573214099741188 Angstroms; the model cutoff was estimated to be 6.302360169999338 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 = 5.375 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 6.302360169999338 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 6.302360169999338 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 6.302360169999338 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 6.302360169999338 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 6.302360169999338 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 6.302360169999338 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 6.302360169999338 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)) Optimization terminated successfully. Current function value: -17.484128 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.5068760001158807, total energy = -17.48412780326973 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: -17.484128 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5068759765650594, total energy = -17.48412780326972 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 1.9362653571297015 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -1611.927345 Iterations: 127 Function evaluations: 251 Results for this minimization: a = 2.1646749265561853, c = 1.1347985777375007, total energy = -1611.9273450300602 Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 2.0572819419503077 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -1611.927345 Iterations: 123 Function evaluations: 248 Results for this minimization: a = 2.1646751579060703, c = 1.1347983481720512, total energy = -1611.9273450300163 Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 2.178298526770914 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -1611.927345 Iterations: 156 Function evaluations: 301 Results for this minimization: a = 2.16467517426826, c = 1.1347983249959652, total energy = -1611.9273450300582 Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 2.29931511159152 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -1611.927345 Iterations: 147 Function evaluations: 293 Results for this minimization: a = 2.164674882896325, c = 1.1347986170849642, total energy = -1611.9273450300404 Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 2.420331696412126 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -1629.172898 Iterations: 120 Function evaluations: 246 Results for this minimization: a = 1.1618964702089418, c = 3.973649674817926, total energy = -1629.1728980896223 Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 2.5413482812327324 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -1629.172898 Iterations: 91 Function evaluations: 193 Results for this minimization: a = 1.1618964602818593, c = 3.9736497483183113, total energy = -1629.1728980895916 Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 2.6623648660533386 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -1629.172898 Iterations: 100 Function evaluations: 208 Results for this minimization: a = 1.161896466732193, c = 3.973649688347291, total energy = -1629.172898089609 Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 2.7833814508739447 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -1629.172898 Iterations: 95 Function evaluations: 201 Results for this minimization: a = 1.161896479301339, c = 3.973649606656252, total energy = -1629.172898089616 Attempting to perform relaxation using initial lattice constant guess of a = [1.48214442] Angstroms and c = 2.904398035694551 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -1629.172898 Iterations: 92 Function evaluations: 186 Results for this minimization: a = 1.1618964453833462, c = 3.973649879054929, total energy = -1629.1728980896107 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 1.1618964702089418 Angstroms, c = 3.973649674817926 Angstroms, c/a = 3.419969 Total energy: -1629.1728980896223 eV Cohesive energy: -407.2932245224056 eV/atom ============================================================================== ==============================================================================