Element = Lattice = Model = Element: He Lattice: hcp Model: EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 Computed model cutoff of 2.9999652916193225 Angstroms Computed isolated atomic energy of 0.0 eV for species He ============================================================================== ============================================================================== 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: -4.277780 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 1.6100341886281981, total energy = -4.277780056685298 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: -4.277780 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 1.610034184344113, total energy = -4.277780056685299 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: -4.277780 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.6100341826677322, total energy = -4.277780056685295 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: -4.277780 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 1.6100341878365734, total energy = -4.277780056685302 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: -4.277780 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 1.6100341843441126, total energy = -4.2777800566853 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: -4.277780 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 1.610034184344113, total energy = -4.277780056685299 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: -4.277780 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 1.6100341847399247, total energy = -4.2777800566853 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: -4.277780 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 1.6100341826677322, total energy = -4.277780056685294 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: 37 Function evaluations: 81 Results for this minimization: a = 3.0006196895614297, total energy = -1.6523016790961893e-11 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: 36 Function evaluations: 103 Results for this minimization: a = 3.293750000000002, 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: 36 Function evaluations: 104 Results for this minimization: a = 3.0375000000000005, 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: 36 Function evaluations: 104 Results for this minimization: a = 3.206249999999998, 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: 36 Function evaluations: 78 Results for this minimization: a = 3.0006196895847097, total energy = -1.6523016790961867e-11 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: 34 Function evaluations: 99 Results for this minimization: a = 3.0187500000000007, 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: 33 Function evaluations: 96 Results for this minimization: a = 3.0250000000000004, 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: 33 Function evaluations: 73 Results for this minimization: a = 3.000619689567248, total energy = -1.652301679096189e-11 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: 32 Function evaluations: 71 Results for this minimization: a = 3.0006196895381434, total energy = -1.6523016790961877e-11 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: 32 Function evaluations: 95 Results for this minimization: a = 3.125, 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: 32 Function evaluations: 95 Results for this minimization: a = 3.25, 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: 32 Function evaluations: 95 Results for this minimization: a = 3.375, 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: 32 Function evaluations: 95 Results for this minimization: a = 3.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 2.103339855272497 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 67 Function evaluations: 139 Results for this minimization: a = 1.6099628432734572, c = 2.6294088709243564, total energy = -4.277780913661324 Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 2.234798596227028 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 71 Function evaluations: 146 Results for this minimization: a = 1.6099628375950252, c = 2.6294088693807613, total energy = -4.277780913661328 Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 2.3662573371815587 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 70 Function evaluations: 145 Results for this minimization: a = 1.6099628385721156, c = 2.6294088801464257, total energy = -4.277780913661326 Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 2.4977160781360896 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 67 Function evaluations: 136 Results for this minimization: a = 1.6099628345971073, c = 2.6294088757338994, total energy = -4.277780913661326 Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 2.6291748190906206 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 62 Function evaluations: 136 Results for this minimization: a = 1.6099628319876773, c = 2.629408876213188, total energy = -4.277780913661325 Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 2.7606335600451515 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 68 Function evaluations: 140 Results for this minimization: a = 1.6099628349893893, c = 2.629408877935761, total energy = -4.277780913661325 Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 2.8920923009996824 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 1.609962834887165, c = 2.629408872221305, total energy = -4.277780913661329 Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 3.0235510419542133 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 75 Function evaluations: 156 Results for this minimization: a = 1.60996284097802, c = 2.629408872194073, total energy = -4.277780913661328 Attempting to perform relaxation using initial lattice constant guess of a = [1.61003419] Angstroms and c = 3.1550097829087442 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -4.277781 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 1.6099628372016983, c = 2.6294088831008886, total energy = -4.277780913661329 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 1.609962834887165 Angstroms, c = 2.629408872221305 Angstroms, c/a = 1.633211 Total energy: -4.277780913661329 eV Cohesive energy: -1.0694452284153322 eV/atom ============================================================================== ==============================================================================