Element = Lattice = Model = Element: Cd Lattice: hcp Model: EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 Computed model cutoff of 8.999999877214453 Angstroms Computed isolated atomic energy of 0.3416119115395167 eV for species Cd ============================================================================== ============================================================================== 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: 38.689016 Iterations: 39 Function evaluations: 80 Results for this minimization: a = 2.234820403158668, total energy = 38.689016284377246 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: -4.372991 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.1668850958347305, total energy = -4.372991107382057 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: -4.372991 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.1668850481510162, total energy = -4.372991107382057 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: 38.689016 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.2348204047244544, total energy = 38.68901628437722 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: -4.372991 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.1668850958347354, total energy = -4.37299110738206 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: 38.689016 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.234820405411303, total energy = 38.68901628437719 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: 38.689016 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.2348204039968556, total energy = 38.68901628437729 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: 38.689016 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.2348204044392332, total energy = 38.68901628437716 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: 38.689016 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 2.2348204031586643, total energy = 38.68901628437725 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: 38.689016 Iterations: 31 Function evaluations: 66 Results for this minimization: a = 2.2348204055801038, total energy = 38.68901628437723 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: 38.689016 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.2348204039502884, total energy = 38.689016284377296 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: -4.372991 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 3.1668850481510153, total energy = -4.372991107382058 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: -4.372991 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.1668850481510162, total energy = -4.372991107382059 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: -4.372991 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.1668850818823566, total energy = -4.37299110738206 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: -4.372991 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.166885109245779, total energy = -4.372991107382055 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: -4.372991 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.166885063715746, total energy = -4.372991107382062 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: -4.372991 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.166885096114129, total energy = -4.372991107382059 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: -4.372991 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 3.1668850721325725, total energy = -4.372991107382063 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: -4.372991 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.1668850658810705, total energy = -4.37299110738206 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: -4.372991 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.1668850955204104, total energy = -4.372991107382062 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: -4.372991 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.166885079722851, total energy = -4.372991107382062 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: -4.372991 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.166885074134915, total energy = -4.372991107382062 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: -4.372991 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.1668850667774677, total energy = -4.37299110738206 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: -4.372991 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.166885064169762, total energy = -4.372991107382057 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: -4.372991 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.166885064542293, total energy = -4.372991107382057 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: -4.372991 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.166885073133744, total energy = -4.372991107382061 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: -4.372991 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.166885102353989, total energy = -4.372991107382058 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: -4.372991 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.1668850833084434, total energy = -4.372991107382058 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: -4.372991 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.1668850953108594, total energy = -4.37299110738206 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: -4.372991 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.166885101003571, total energy = -4.37299110738206 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: -4.372991 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.166885048151018, total energy = -4.372991107382057 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: -4.372991 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.166885090246794, total energy = -4.372991107382059 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: -4.372991 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.1668850481510162, total energy = -4.372991107382058 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: -0.438090 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 5.54716318306746, total energy = -0.4380898768700725 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: -0.438090 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 5.547163185907993, total energy = -0.4380898768700727 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: -0.438090 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 5.547163191158325, total energy = -0.4380898768700724 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: -0.438090 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 5.547163183614611, total energy = -0.4380898768700725 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.438090 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 5.547163178678602, total energy = -0.4380898768700727 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: -0.438090 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 5.547163186268881, total energy = -0.4380898768700726 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: -0.438090 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 5.547163182497025, total energy = -0.4380898768700725 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: -4.372991 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 3.1668850871734247, total energy = -4.372991107382065 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -4.372991 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.166885087545958, total energy = -4.372991107382063 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 7.102296352386475, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 7.102296325564384, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 7.102296340465546, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 7.102296337485315, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 7.102296379208564, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 7.102296367287636, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 7.102296400070189, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 7.102296356856822, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 7.102296364307402, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 7.102296346426009, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 7.102296352386475, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 7.102296322584152, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 7.102296349406242, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 7.102296379208562, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 7.102296352386475, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 7.102296359837055, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 7.102296334505083, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.076297 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 7.102296334505078, total energy = -0.07629679463117234 Attempting to perform relaxation using initial lattice constant guess of a = 8.5 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 = 9.350000000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 100 Results for this minimization: a = 9.05625, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 100 Results for this minimization: a = 9.1875, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 100 Results for this minimization: a = 9.31875, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 101 Results for this minimization: a = 9.0, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 4.137201353388968 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 77 Function evaluations: 162 Results for this minimization: a = 3.090545109689958, c = 5.516245572653437, total energy = -4.390580831426007 Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 4.395776437975779 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 81 Function evaluations: 168 Results for this minimization: a = 3.0905451219936557, c = 5.5162454661654206, total energy = -4.390580831426008 Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 4.65435152256259 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 3.0905451419576915, c = 5.516245478764627, total energy = -4.39058083142601 Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 4.912926607149401 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 77 Function evaluations: 163 Results for this minimization: a = 3.0905451564441653, c = 5.516245357939267, total energy = -4.39058083142601 Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 5.1715016917362115 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 3.090545140650926, c = 5.516245410625033, total energy = -4.390580831426007 Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 5.430076776323022 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 3.090545149414393, c = 5.51624536487148, total energy = -4.390580831426008 Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 5.688651860909833 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 76 Function evaluations: 161 Results for this minimization: a = 3.0905451413300202, c = 5.516245375891234, total energy = -4.390580831426006 Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 5.947226945496644 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 74 Function evaluations: 160 Results for this minimization: a = 3.090545136009584, c = 5.5162454524021785, total energy = -4.390580831426008 Attempting to perform relaxation using initial lattice constant guess of a = [3.16688509] Angstroms and c = 6.205802030083455 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -4.390581 Iterations: 79 Function evaluations: 164 Results for this minimization: a = 3.090545141847829, c = 5.516245322435866, total energy = -4.3905808314260115 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.090545141847829 Angstroms, c = 5.516245322435866 Angstroms, c/a = 1.784878 Total energy: -4.3905808314260115 eV Cohesive energy: -1.0976452078565029 eV/atom ============================================================================== ==============================================================================