Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 Computed model cutoff of 5.363363166153446 Angstroms Computed isolated atomic energy of 0.0 eV for species H ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -7.043821 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.3212779134511994, total energy = -7.043820839991809 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: -7.043821 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.3212779086083186, total energy = -7.0438208399918105 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: -7.043821 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3212779019027954, total energy = -7.043820839991816 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: -7.043821 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.321277866419405, total energy = -7.043820839991793 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: -7.043821 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.3212779136374593, total energy = -7.043820839991807 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: -7.043821 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.321277917176486, total energy = -7.043820839991798 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: -7.043821 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.3212779136374597, total energy = -7.0438208399918 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: -7.043821 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.32127790581435, total energy = -7.043820839991801 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: -7.043821 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.3212779035791753, total energy = -7.043820839991794 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: -7.043821 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.3212778829038143, total energy = -7.043820839991801 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: -7.043821 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3212779050460095, total energy = -7.043820839991811 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: -7.043821 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.3212778970599173, total energy = -7.043820839991797 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: -7.043821 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.321277880249544, total energy = -7.043820839991805 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: -7.043821 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.321277916431425, total energy = -7.043820839991789 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: -7.043821 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.3212778798188083, total energy = -7.043820839991796 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: -7.043821 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.321277900692074, total energy = -7.04382083999181 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: -7.043821 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.321277880249544, total energy = -7.043820839991805 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: -7.043821 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3212778957560656, total energy = -7.043820839991802 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: -7.043821 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.3212778752844287, total energy = -7.043820839991802 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: -7.043821 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.321277884300798, total energy = -7.0438208399918025 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: -7.043821 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.321277883579019, total energy = -7.043820839991803 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: -7.043821 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.321277889609336, total energy = -7.043820839991805 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: -7.043821 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.3212778933462705, total energy = -7.043820839991805 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 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 = 4.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) Optimization terminated successfully. Current function value: -7.043821 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.3212778961751566, total energy = -7.043820839991798 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: -7.043821 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3212778828747096, total energy = -7.043820839991799 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: -7.043821 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.321277903634474, total energy = -7.043820839991805 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: -7.043821 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.3212779019027914, total energy = -7.043820839991801 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: -7.043821 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3212778833694756, total energy = -7.0438208399917945 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: -7.043821 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3212778830900724, total energy = -7.043820839991804 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: -7.043821 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.321277886955066, total energy = -7.043820839991805 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: -7.043821 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.321277878992263, total energy = -7.043820839991796 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.032504752458749 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 70 Function evaluations: 154 Results for this minimization: a = 2.3033310029946112, c = 3.8518581222901336, total energy = -7.050759594115032 Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.2220362994874208 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 2.30333099153443, c = 3.8518581325163206, total energy = -7.050759594115029 Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.4115678465160926 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 65 Function evaluations: 141 Results for this minimization: a = 2.303330992748136, c = 3.8518580776858897, total energy = -7.050759594115028 Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.6010993935447644 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 71 Function evaluations: 147 Results for this minimization: a = 2.3033309952932894, c = 3.851858101896399, total energy = -7.050759594115031 Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.790630940573436 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 63 Function evaluations: 139 Results for this minimization: a = 2.3033309977203564, c = 3.8518581039567077, total energy = -7.050759594115034 Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.980162487602108 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.303330974467743, c = 3.851858149252691, total energy = -7.050759594115031 Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 4.16969403463078 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.3033309971060962, c = 3.8518581375052032, total energy = -7.050759594115025 Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 4.359225581659452 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.3033309839113585, c = 3.8518581380047854, total energy = -7.050759594115026 Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 4.548757128688123 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -7.050760 Iterations: 75 Function evaluations: 157 Results for this minimization: a = 2.3033309925599266, c = 3.8518580765619177, total energy = -7.050759594115033 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.3033309977203564 Angstroms, c = 3.8518581039567077 Angstroms, c/a = 1.672299 Total energy: -7.050759594115034 eV Cohesive energy: -1.7626898985287585 eV/atom ============================================================================== ==============================================================================