Element = Lattice = Model = Element: O Lattice: hcp Model: MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_000 Computed model cutoff of 5.499999991804372 Angstroms Computed isolated atomic energy of 0.0 eV for species O ============================================================================== ============================================================================== 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: 26.208756 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 1.2868525370955473, total energy = 26.208756380437414 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: 26.208756 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 1.2868525452911856, total energy = 26.20875638043751 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: 26.208756 Iterations: 31 Function evaluations: 66 Results for this minimization: a = 1.2868525311350822, total energy = 26.20875638043753 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: 26.208756 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 1.2868525337427852, total energy = 26.208756380437496 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: 26.208756 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 1.2868525296449658, total energy = 26.208756380437503 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: 26.208756 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 1.286852539516985, total energy = 26.20875638043749 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: 26.208756 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 1.286852532252669, total energy = 26.208756380437478 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 6.28125, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 6.70000000000001, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 7.118750000000004, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 114 Results for this minimization: a = 5.737499999999999, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 114 Results for this minimization: a = 6.056249999999993, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 114 Results for this minimization: a = 6.375, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 5.643750000000005, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 5.912500000000014, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 6.1812499999999995, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 6.450000000000008, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 6.71875, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 109 Results for this minimization: a = 5.6875000000000036, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 109 Results for this minimization: a = 5.906250000000009, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 109 Results for this minimization: a = 6.125, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 5.618750000000004, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 5.8125, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 6.006250000000001, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 6.200000000000006, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 5.568749999999996, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 5.7375000000000025, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 107 Results for this minimization: a = 5.90625, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 5.625000000000001, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 5.781250000000003, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 5.937499999999997, total energy = 0.0 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: -0.000001 Iterations: 35 Function evaluations: 80 Results for this minimization: a = 5.499884397548158, total energy = -6.248759359269016e-07 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: -0.000001 Iterations: 34 Function evaluations: 79 Results for this minimization: a = 5.499884397571441, total energy = -6.248759359270149e-07 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 7.185018889783725 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: 0.000000 Iterations: 39 Function evaluations: 144 Results for this minimization: a = 5.981124282358947, c = 8.71183540386277, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 7.634082570395208 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -0.000118 Iterations: 190 Function evaluations: 380 Results for this minimization: a = 5.499999690769165, c = 8.976851380136788, total energy = -0.00011793155718660387 Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 8.08314625100669 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 136 Results for this minimization: a = 5.912375727389302, c = 8.689382219832193, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 8.532209931618173 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -0.000120 Iterations: 84 Function evaluations: 205 Results for this minimization: a = 5.498096672746819, c = 9.387737501933866, total energy = -0.00012049510953517951 Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 8.981273612229655 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -0.000120 Iterations: 88 Function evaluations: 213 Results for this minimization: a = 5.498096672759434, c = 9.411518195210727, total energy = -0.00012049510953517973 Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 9.430337292841138 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -0.000120 Iterations: 89 Function evaluations: 213 Results for this minimization: a = 5.4980966728474865, c = 9.782006437949212, total energy = -0.00012049510953517934 Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 9.87940097345262 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -0.000120 Iterations: 91 Function evaluations: 219 Results for this minimization: a = 5.498096672761987, c = 10.151071579373273, total energy = -0.0001204951095351796 Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 10.328464654064103 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -0.000120 Iterations: 85 Function evaluations: 214 Results for this minimization: a = 5.498096672770391, c = 10.597432644418916, total energy = -0.0001204951095351794 Attempting to perform relaxation using initial lattice constant guess of a = [5.4998844] Angstroms and c = 10.777528334675585 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -0.000120 Iterations: 93 Function evaluations: 220 Results for this minimization: a = 5.49809667284242, c = 10.895711978313782, total energy = -0.00012049510953517935