Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 Computed model cutoff of 6.679999991580872 Angstroms Computed isolated atomic energy of 0.0 eV for species Mg ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 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 = 2.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 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 = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.25 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 = 2.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.375 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 = 2.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.5 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 = 2.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -6.039677 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.1893865074031074, total energy = -6.039677328362532 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: -6.039677 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 3.189386513829233, total energy = -6.039677328362527 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: -6.039677 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.189386536681559, total energy = -6.039677328362522 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: -6.039677 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 3.1893865349935373, total energy = -6.039677328362518 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: -6.039677 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 3.1893865391612053, total energy = -6.039677328362512 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: -6.039677 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.189386549335904, total energy = -6.039677328362518 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: -6.039677 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.1893865428864956, total energy = -6.039677328362518 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: -6.039677 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 3.1893865375546735, total energy = -6.039677328362521 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: -6.039677 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.18938653115183, total energy = -6.039677328362525 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: -6.039677 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.1893865750171244, total energy = -6.039677328362508 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: -6.039677 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.18938654256053, total energy = -6.039677328362521 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: -6.039677 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.1893865346908563, total energy = -6.039677328362516 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: -6.039677 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.1893865138292323, total energy = -6.03967732836252 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: -6.039677 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.1893865037709457, total energy = -6.039677328362519 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)) Optimization terminated successfully. Current function value: -6.039677 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.1893865218386015, total energy = -6.039677328362529 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: -6.039677 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.189386530933551, total energy = -6.039677328362519 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: -6.039677 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.1893865221180038, total energy = -6.039677328362522 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: -6.039677 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.1893865466117823, total energy = -6.039677328362515 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: -6.039677 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.189386537647806, total energy = -6.039677328362521 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 5.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 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 = 5.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -0.306556 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 6.293658567499371, total energy = -0.3065563609722291 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -0.306556 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 6.293658567301463, total energy = -0.30655636097222916 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: -0.306556 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 6.293658569948457, total energy = -0.30655636097222916 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -0.306556 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 6.293658557953313, total energy = -0.30655636097222905 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: -0.306556 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 6.2936585730873045, total energy = -0.3065563609722291 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 4.166597085682654 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 3.1959999351868724, c = 5.1871109547939716, total energy = -6.0400046485946 Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 4.42700940353782 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 3.195999919727175, c = 5.187110934499589, total energy = -6.040004648594599 Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 4.687421721392986 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 3.1959999364267095, c = 5.187110861473838, total energy = -6.040004648594608 Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 4.947834039248152 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 65 Function evaluations: 139 Results for this minimization: a = 3.1959999579135294, c = 5.187110926161747, total energy = -6.040004648594598 Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 5.2082463571033175 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 70 Function evaluations: 145 Results for this minimization: a = 3.195999933944605, c = 5.1871108368665215, total energy = -6.040004648594603 Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 5.468658674958483 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 76 Function evaluations: 155 Results for this minimization: a = 3.1959999299326878, c = 5.187110939720022, total energy = -6.040004648594597 Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 5.729070992813649 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 77 Function evaluations: 159 Results for this minimization: a = 3.1959999479971275, c = 5.187110916781597, total energy = -6.040004648594601 Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 5.989483310668815 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 3.1959999640987604, c = 5.187110841829096, total energy = -6.040004648594597 Attempting to perform relaxation using initial lattice constant guess of a = [3.18938651] Angstroms and c = 6.249895628523981 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -6.040005 Iterations: 75 Function evaluations: 163 Results for this minimization: a = 3.195999921111504, c = 5.187110904978407, total energy = -6.0400046485946 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.1959999364267095 Angstroms, c = 5.187110861473838 Angstroms, c/a = 1.623001 Total energy: -6.040004648594608 eV Cohesive energy: -1.510001162148652 eV/atom ============================================================================== ==============================================================================