Element = Lattice = Model = Element: Pt Lattice: hcp Model: EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000 Computed model cutoff of 5.300000002458708 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)) Optimization terminated successfully. Current function value: -23.067311 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7728427529335047, total energy = -23.06731116516974 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: -23.067311 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.772842760407367, total energy = -23.067311165169762 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: -23.067311 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.7728427350521097, total energy = -23.06731116516968 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: -23.067311 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.772842758847398, total energy = -23.067311165169748 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: -23.067311 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.772842787206173, total energy = -23.06731116516976 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: -23.067311 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.772842785203829, total energy = -23.06731116516976 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: -23.067311 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.77284275139682, total energy = -23.06731116516979 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: -23.067311 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7728427873458714, total energy = -23.067311165169773 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: -23.067311 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.7728427557274697, total energy = -23.0673111651698 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: -23.067311 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7728427946567535, total energy = -23.067311165169773 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: -23.067311 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.772842803463573, total energy = -23.0673111651697 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: -23.067311 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7728427513968197, total energy = -23.067311165169798 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: -23.067311 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.772842773143201, total energy = -23.067311165169833 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: -23.067311 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.772842791778383, total energy = -23.067311165169766 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)) Optimization terminated successfully. Current function value: -23.067311 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.772842755913733, total energy = -23.067311165169794 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: -23.067311 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7728427513968215, total energy = -23.06731116516979 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: -23.067311 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.772842766344545, total energy = -23.06731116516975 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: -23.067311 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7728427946567535, total energy = -23.067311165169777 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: -23.067311 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.772842735052105, total energy = -23.06731116516976 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: -23.067311 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.7728428155183775, total energy = -23.06731116516968 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: -23.067311 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.772842800430954, total energy = -23.06731116516977 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: -23.067311 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.772842794004825, total energy = -23.06731116516982 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 3.6224266299545245 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 80 Function evaluations: 169 Results for this minimization: a = 2.7691135800776934, c = 4.540197000129088, total energy = -23.067608662259055 Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 3.8488282943266823 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 77 Function evaluations: 162 Results for this minimization: a = 2.7691136155613214, c = 4.540196968118877, total energy = -23.06760866225904 Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 4.07522995869884 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.76911353301431, c = 4.540197209659974, total energy = -23.067608662259026 Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 4.301631623070998 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 71 Function evaluations: 156 Results for this minimization: a = 2.769113592694454, c = 4.54019704079391, total energy = -23.06760866225907 Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 4.528033287443156 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.7691135853456603, c = 4.540197073998826, total energy = -23.06760866225905 Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 4.7544349518153135 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.7691135537508864, c = 4.5401971611197585, total energy = -23.06760866225905 Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 4.980836616187471 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.7691135924075754, c = 4.540197048638392, total energy = -23.067608662259072 Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 5.207238280559629 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 79 Function evaluations: 163 Results for this minimization: a = 2.769113559213346, c = 4.540197142384541, total energy = -23.067608662259065 Attempting to perform relaxation using initial lattice constant guess of a = [2.77284277] Angstroms and c = 5.433639944931787 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -23.067609 Iterations: 79 Function evaluations: 164 Results for this minimization: a = 2.7691135527548387, c = 4.540197033823422, total energy = -23.067608662259058 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.7691135924075754 Angstroms, c = 4.540197048638392 Angstroms, c/a = 1.639585 Total energy: -23.067608662259072 eV Cohesive energy: -5.766902165564768 eV/atom ============================================================================== ==============================================================================