Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 Computed model cutoff of 5.460555810481323 Angstroms Computed isolated atomic energy of 0.0 eV for species W ============================================================================== ============================================================================== 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)) 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. Continuing... 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: -34.111615 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8028309985995294, total energy = -34.11161489281386 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: -34.111615 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8028310238383694, total energy = -34.1116148928139 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: -34.111615 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.8028309942455962, total energy = -34.111614892813876 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: -34.111615 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.802830918203108, total energy = -34.11161489281394 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: -34.111615 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.802830922603608, total energy = -34.11161489281386 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: -34.111615 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8028309576213357, total energy = -34.111614892813975 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: -34.111615 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.802831016480922, total energy = -34.111614892813904 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: -34.111615 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8028310080844676, total energy = -34.11161489281385 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: -34.111615 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8028309404850007, total energy = -34.11161489281381 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: -34.111615 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8028309674293252, total energy = -34.1116148928139 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: -34.111615 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.802830922603606, total energy = -34.11161489281387 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: -34.111615 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.802830940147394, total energy = -34.11161489281396 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: -34.111615 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.8028310164809227, total energy = -34.11161489281387 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 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 = 3.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. Continuing... 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: -34.111615 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 2.8028310168883763, total energy = -34.11161489281392 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -34.111615 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.802830998599525, total energy = -34.111614892813904 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: -34.111615 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8028309951070685, total energy = -34.11161489281394 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: -34.111615 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.802831025607884, total energy = -34.11161489281387 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: 0.000000 Iterations: 35 Function evaluations: 102 Results for this minimization: a = 5.606250000000001, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.5, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.637500000000001, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.5125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.64375, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 3.661603030105928 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -34.241886 Iterations: 84 Function evaluations: 172 Results for this minimization: a = 2.689565337925057, c = 4.640107769270527, total energy = -34.24188556902264 Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 3.8904532194875485 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -34.241886 Iterations: 73 Function evaluations: 161 Results for this minimization: a = 2.6895653437719975, c = 4.640107667591211, total energy = -34.241885569022486 Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 4.119303408869169 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -34.241886 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 2.6895653173694103, c = 4.640107826851114, total energy = -34.24188556902255 Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 4.348153598250789 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -34.241886 Iterations: 69 Function evaluations: 151 Results for this minimization: a = 2.6895653376767545, c = 4.640107814158843, total energy = -34.241885569022564 Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 4.57700378763241 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -34.241886 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.689565394067058, c = 4.640107778729396, total energy = -34.241885569022415 Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 4.805853977014031 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -34.241886 Iterations: 74 Function evaluations: 155 Results for this minimization: a = 2.6895653104549098, c = 4.640107907848695, total energy = -34.241885569022514 Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 5.0347041663956515 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -34.241886 Iterations: 78 Function evaluations: 163 Results for this minimization: a = 2.6895653135674316, c = 4.640107798916313, total energy = -34.24188556902254 Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 5.263554355777272 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -34.241886 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 2.6895653700931015, c = 4.640107819234925, total energy = -34.24188556902263 Attempting to perform relaxation using initial lattice constant guess of a = [2.80283096] Angstroms and c = 5.492404545158893 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -34.120122 Iterations: 68 Function evaluations: 153 Results for this minimization: a = 2.900130480265898, c = 4.5631004848343855, total energy = -34.120122305889865 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.689565337925057 Angstroms, c = 4.640107769270527 Angstroms, c/a = 1.725226 Total energy: -34.24188556902264 eV Cohesive energy: -8.56047139225566 eV/atom ============================================================================== ==============================================================================