Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 Computed model cutoff of 5.672290770709521 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== 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)) 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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: -16.882356 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.548233890533449, total energy = -16.88235559937744 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: -16.882356 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.548233950161376, total energy = -16.882355599377522 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: -16.882356 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5482339616399257, total energy = -16.882355599377508 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: -16.882356 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.5482339407317336, total energy = -16.882355599377522 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: -16.882356 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.548233953304589, total energy = -16.882355599377547 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: -16.882356 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.548233890533447, total energy = -16.88235559937743 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: -16.882356 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5482339363545177, total energy = -16.882355599377533 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: -16.882356 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.548233941430225, total energy = -16.88235559937755 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: -16.882356 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5482339564710843, total energy = -16.88235559937751 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: -16.882356 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5482339423615485, total energy = -16.882355599377515 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: -16.882356 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.548233961174264, total energy = -16.882355599377505 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: -16.882356 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5482339691836366, total energy = -16.88235559937751 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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: -16.882356 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5482339675945695, total energy = -16.88235559937753 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: -16.882356 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.548233943950614, total energy = -16.882355599377522 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: -16.882356 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5482339497655624, total energy = -16.882355599377505 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: -16.882356 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5482338979374632, total energy = -16.88235559937745 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: -16.882356 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.54823394026607, total energy = -16.882355599377533 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: -16.882356 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.548233946436085, total energy = -16.88235559937751 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: Attempted to evaluate energy at a = -0.5125000000000117 Angstroms and c = -0.8369089954509383 Angstroms; the model cutoff was estimated to be 5.672290770709521 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 5.672290770709521 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 5.672290770709521 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 5.672290770709521 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 5.672290770709521 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 5.672290770709521 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 3.3289988809308193 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.5546006379777353, c = 4.144668866814126, total energy = -16.883069384666346 Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 3.5370613109889955 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 68 Function evaluations: 144 Results for this minimization: a = 2.5546006863052515, c = 4.144668863717565, total energy = -16.88306938466631 Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 3.7451237410471716 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.554600634057193, c = 4.1446689258052904, total energy = -16.8830693846663 Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 3.9531861711053478 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.5546006623756607, c = 4.144668849600197, total energy = -16.883069384666303 Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 4.161248601163524 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.5546006688798526, c = 4.144668951292366, total energy = -16.883069384666324 Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 4.3693110312217005 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.554600647041517, c = 4.1446688526539575, total energy = -16.883069384666307 Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 4.577373461279876 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 75 Function evaluations: 157 Results for this minimization: a = 2.554600674139092, c = 4.144668861154715, total energy = -16.883069384666314 Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 4.785435891338052 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.5546006863279125, c = 4.144668825152829, total energy = -16.883069384666317 Attempting to perform relaxation using initial lattice constant guess of a = [2.54823394] Angstroms and c = 4.9934983213962285 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.883069 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.5546006281790357, c = 4.144668902290907, total energy = -16.8830693846663 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5546006379777353 Angstroms, c = 4.144668866814126 Angstroms, c/a = 1.622433 Total energy: -16.883069384666346 eV Cohesive energy: -4.220767346166586 eV/atom ============================================================================== ==============================================================================