Element = Lattice = Model = Element: Pt Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005 Computed model cutoff of 6.198192114792802 Angstroms Computed isolated atomic energy of 0.0 eV for species Pt ============================================================================== ============================================================================== 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: -22.996320 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.780682114511728, total energy = -22.996320180599827 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: -22.996320 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.780682128295301, total energy = -22.996320180599835 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: -22.996320 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.7806820888072252, total energy = -22.996320180599806 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: -22.996320 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.780682112136856, total energy = -22.996320180599838 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: -22.996320 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.7806821107864375, total energy = -22.996320180599795 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: -22.996320 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.7806821188423774, total energy = -22.996320180599785 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: -22.996320 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.780682098306715, total energy = -22.996320180599827 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: -22.996320 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.7806820900877938, total energy = -22.99632018059978 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: -22.996320 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.780682094022632, total energy = -22.99632018059983 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: -22.996320 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.780682117288233, total energy = -22.996320180599795 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: -22.996320 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.780682096816597, total energy = -22.99632018059974 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: -22.996320 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7806821178819496, total energy = -22.996320180599778 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 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 = 3.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -22.996320 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.78068213397637, total energy = -22.99632018059979 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: -22.996320 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.780682114511724, total energy = -22.99632018059981 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: -22.996320 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.780682116521347, total energy = -22.99632018059979 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: -22.996320 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.780682128295304, total energy = -22.9963201805998 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: -22.996320 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.7806821006815854, total energy = -22.996320180599835 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)) 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 3.632667899530609 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 75 Function evaluations: 160 Results for this minimization: a = 2.7419103121812434, c = 4.6817522376845195, total energy = -23.039711584940278 Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 3.8597096432512723 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 71 Function evaluations: 147 Results for this minimization: a = 2.741910307219186, c = 4.681752215915204, total energy = -23.03971158494032 Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 4.086751386971935 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 67 Function evaluations: 147 Results for this minimization: a = 2.741910255784619, c = 4.6817523640780445, total energy = -23.039711584940303 Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 4.3137931306925985 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 65 Function evaluations: 140 Results for this minimization: a = 2.7419102567104097, c = 4.681752322980992, total energy = -23.03971158494032 Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 4.540834874413262 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 63 Function evaluations: 140 Results for this minimization: a = 2.7419102815998526, c = 4.6817522989353835, total energy = -23.039711584940306 Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 4.767876618133925 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 67 Function evaluations: 143 Results for this minimization: a = 2.741910254806435, c = 4.681752342537283, total energy = -23.039711584940324 Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 4.994918361854587 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 68 Function evaluations: 143 Results for this minimization: a = 2.741910326749082, c = 4.681752282433824, total energy = -23.03971158494026 Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 5.221960105575251 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.7419102694285793, c = 4.681752250249698, total energy = -23.039711584940278 Attempting to perform relaxation using initial lattice constant guess of a = [2.78068211] Angstroms and c = 5.4490018492959145 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 78 Function evaluations: 158 Results for this minimization: a = 2.7419102530455377, c = 4.681752268978576, total energy = -23.039711584940285 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.741910254806435 Angstroms, c = 4.681752342537283 Angstroms, c/a = 1.707478 Total energy: -23.039711584940324 eV Cohesive energy: -5.759927896235081 eV/atom ============================================================================== ==============================================================================