Element = Lattice = Model = Element: Sn Lattice: hcp Model: MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_001 Computed model cutoff of 4.79999999620023 Angstroms Computed isolated atomic energy of 0.0 eV for species Sn ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -12.339791 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.2757095279172113, total energy = -12.33979070977787 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.339791 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.275709537835791, total energy = -12.339790709777871 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.339791 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 3.27570953220129, total energy = -12.33979070977787 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.339791 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 3.2757095366716467, total energy = -12.33979070977787 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.339791 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 3.2757095351815266, total energy = -12.33979070977787 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.339791 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.275709538161756, total energy = -12.339790709777867 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: -12.339791 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.275709522841498, total energy = -12.339790709777871 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: -12.339791 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.2757095453271177, total energy = -12.339790709777867 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: -12.339791 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 3.275709526333962, total energy = -12.339790709777871 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: -12.339791 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.2757095243781817, total energy = -12.33979070977787 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: -12.339791 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.2757095290347946, total energy = -12.339790709777866 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: -12.339791 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.2757095285109212, total energy = -12.33979070977787 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: -12.339791 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.2757095264969394, total energy = -12.339790709777871 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: -12.339791 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 3.2757095173001303, total energy = -12.339790709777867 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: -12.339791 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.275709520280363, total energy = -12.339790709777867 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: -12.339791 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.2757095245644448, total energy = -12.339790709777871 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: -12.339791 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.2757095396518716, total energy = -12.339790709777873 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: -12.339791 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.275709522131365, total energy = -12.339790709777871 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: -12.339791 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.2757095308974384, total energy = -12.33979070977787 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: -12.339791 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.2757095332257453, total energy = -12.339790709777867 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: -12.339791 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.275709532946348, total energy = -12.33979070977787 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: -12.339791 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.275709533737972, total energy = -12.33979070977787 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: -12.339791 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.2757095410488546, total energy = -12.339790709777867 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: -12.339791 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.275709527754223, total energy = -12.339790709777871 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: -12.339791 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.2757095217704775, total energy = -12.33979070977787 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: -12.339791 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.275709526939319, total energy = -12.33979070977787 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: -12.339791 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.275709533877669, total energy = -12.339790709777871 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: -12.339791 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.275709527079016, total energy = -12.33979070977787 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: -12.339791 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.2757095374166942, total energy = -12.339790709777867 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: -12.339791 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.2757095250301056, total energy = -12.33979070977787 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: -12.339791 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.2757095229811966, total energy = -12.33979070977787 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: -12.339791 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.2757095356268087, total energy = -12.339790709777867 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 4.2793690227809424 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -12.572654 Iterations: 78 Function evaluations: 168 Results for this minimization: a = 4.483347383590939, c = 3.357040041352597, total energy = -12.572653603890375 Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 4.546829586704751 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -12.339901 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 3.277533715974932, c = 5.343231839545057, total energy = -12.339901156709974 Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 4.81429015062856 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -12.339901 Iterations: 69 Function evaluations: 145 Results for this minimization: a = 3.277533709816267, c = 5.343231827970151, total energy = -12.339901156709974 Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 5.081750714552369 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -12.339901 Iterations: 72 Function evaluations: 148 Results for this minimization: a = 3.277533713299383, c = 5.343231851644334, total energy = -12.339901156709972 Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 5.349211278476178 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -12.339901 Iterations: 69 Function evaluations: 145 Results for this minimization: a = 3.2775336950488274, c = 5.34323184840076, total energy = -12.339901156709972 Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 5.616671842399986 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -12.339901 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 3.277533723484124, c = 5.343231816886781, total energy = -12.339901156709972 Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 5.884132406323795 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -12.339901 Iterations: 80 Function evaluations: 166 Results for this minimization: a = 3.2775337126814694, c = 5.343231850245587, total energy = -12.339901156709972 Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 6.151592970247604 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -12.339901 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 3.277533717241587, c = 5.343231847458231, total energy = -12.339901156709974 Attempting to perform relaxation using initial lattice constant guess of a = [3.27570954] Angstroms and c = 6.419053534171413 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -12.339901 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 3.2775337199273644, c = 5.343231853217909, total energy = -12.339901156709974 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 4.483347383590939 Angstroms, c = 3.357040041352597 Angstroms, c/a = 0.748780 Total energy: -12.572653603890375 eV Cohesive energy: -3.1431634009725937 eV/atom ============================================================================== ==============================================================================