Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 Computed model cutoff of 5.954144005179406 Angstroms Computed isolated atomic energy of 2.476466948175826e-12 eV for species Ni ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -17.754194 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.459428323060274, total energy = -17.754194013599385 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.754194 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.45942829066189, total energy = -17.754194013599406 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: -17.754194 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4594283007085336, total energy = -17.75419401359933 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: -17.754194 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.459428300708533, total energy = -17.75419401359934 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: -17.754194 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.4594283140264457, total energy = -17.75419401359947 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: -17.754194 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.459428304550238, total energy = -17.754194013599342 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: -17.754194 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.459428297355771, total energy = -17.75419401359939 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: -17.754194 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4594282716192537, total energy = -17.75419401359945 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: -17.754194 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4594283181824714, total energy = -17.75419401359933 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: -17.754194 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.459428221732377, total energy = -17.754194013599225 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: -17.754194 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.459428292512893, total energy = -17.754194013599424 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: -17.754194 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.459428296351689, total energy = -17.754194013599406 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: -17.754194 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.4594283163547512, total energy = -17.754194013599346 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 "kim_model.compute" failed. Continuing... 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: -17.754194 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.459428286552428, total energy = -17.75419401359932 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: -17.754194 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.459428299590943, total energy = -17.754194013599403 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: -17.754194 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4594282670877874, total energy = -17.754194013599392 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: -17.754194 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.4594282499980133, total energy = -17.75419401359941 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: -17.754194 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4594282925128925, total energy = -17.754194013599427 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: -17.754194 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.459428319334985, total energy = -17.754194013599285 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: -17.754194 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4594283007085296, total energy = -17.754194013599356 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: 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)) Optimization terminated successfully. Current function value: -17.754194 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.4594282431527907, total energy = -17.75419401359932 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.754194 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.459428318962453, total energy = -17.754194013599406 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.754194 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.4594283148646277, total energy = -17.754194013599363 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 3.2129836951030954 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 70 Function evaluations: 155 Results for this minimization: a = 2.430153831306531, c = 4.1399773380782765, total energy = -17.784854806741038 Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 3.413795176047039 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 75 Function evaluations: 162 Results for this minimization: a = 2.430153832417975, c = 4.1399770822832345, total energy = -17.78485480674109 Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 3.6146066569909827 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 65 Function evaluations: 147 Results for this minimization: a = 2.4301538348464997, c = 4.139977163399861, total energy = -17.78485480674111 Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 3.8154181379349263 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.4301538059556775, c = 4.13997717261261, total energy = -17.784854806741187 Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.01622961887887 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 64 Function evaluations: 145 Results for this minimization: a = 2.4301537524009813, c = 4.139977258686597, total energy = -17.784854806741034 Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.217041099822813 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.430153795184644, c = 4.13997734390451, total energy = -17.784854806741052 Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.417852580766757 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.430153786920867, c = 4.139977186720922, total energy = -17.784854806741045 Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.618664061710701 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 69 Function evaluations: 153 Results for this minimization: a = 2.4301538541630316, c = 4.139977071188362, total energy = -17.784854806741105 Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.8194755426546445 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.784855 Iterations: 75 Function evaluations: 161 Results for this minimization: a = 2.4301537732881857, c = 4.139977202650926, total energy = -17.784854806741098 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.4301538059556775 Angstroms, c = 4.13997717261261 Angstroms, c/a = 1.703586 Total energy: -17.784854806741187 eV Cohesive energy: -4.446213701685297 eV/atom ============================================================================== ==============================================================================