Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 Computed model cutoff of 6.049670462124091 Angstroms Computed isolated atomic energy of 0.0 eV for species Au ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -15.694611 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.871361905988305, total energy = -15.6946110033558 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: -15.694611 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8713618582696654, total energy = -15.6946110033558 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: -15.694611 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8713618516922024, total energy = -15.694611003355789 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: -15.694611 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8713618690148013, total energy = -15.694611003355805 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: -15.694611 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8713618883048193, total energy = -15.69461100335577 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: -15.694611 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8713618846668387, total energy = -15.694611003355819 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: -15.694611 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8713618516921997, total energy = -15.69461100335578 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: -15.694611 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8713618792593474, total energy = -15.694611003355787 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: -15.694611 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.8713618926238267, total energy = -15.694611003355805 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: -15.694611 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8713618713896722, total energy = -15.694611003355762 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: -15.694611 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8713618591427803, total energy = -15.694611003355764 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: -15.694611 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.871361868456006, total energy = -15.69461100335578 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: -15.694611 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8713618591427803, total energy = -15.694611003355766 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: -15.694611 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8713618760462842, total energy = -15.69461100335574 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: -15.694611 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.871361907944082, total energy = -15.694611003355739 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: -15.694611 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.871361869387327, total energy = -15.694611003355739 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: -15.694611 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8713618584442884, total energy = -15.694611003355782 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: -15.694611 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8713618926238236, total energy = -15.694611003355801 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: -15.694611 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.871361851692199, total energy = -15.69461100335577 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: -15.694611 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.87136183679104, total energy = -15.694611003355703 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: -15.694611 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8713618911802747, total energy = -15.694611003355753 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: -15.694611 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.871361859375611, total energy = -15.694611003355776 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: -15.694611 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.8713618936482774, total energy = -15.694611003355798 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: -15.694611 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8713618487119668, total energy = -15.69461100335576 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: -15.694611 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.871361884777436, total energy = -15.694611003355762 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: -15.694611 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8713618591427768, total energy = -15.69461100335576 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: -15.694611 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8713618516921997, total energy = -15.69461100335577 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: -15.694611 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.871361879352475, total energy = -15.694611003355757 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -15.694611 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8713618745357907, total energy = -15.694611003355746 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: -15.694611 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8713618536479766, total energy = -15.694611003355753 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: -15.694611 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.871361859142773, total energy = -15.694611003355739 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: -15.694611 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.871361861331385, total energy = -15.694611003355739 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 3.751131458298665 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.870561911961277, c = 4.691743310942254, total energy = -15.69462097759099 Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 3.9855771744423314 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 71 Function evaluations: 156 Results for this minimization: a = 2.8705619204885755, c = 4.691743361179963, total energy = -15.694620977590978 Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 4.220022890585998 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 65 Function evaluations: 145 Results for this minimization: a = 2.8705619498262145, c = 4.691743361111106, total energy = -15.694620977590965 Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 4.454468606729664 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.8705619336396437, c = 4.691743335410183, total energy = -15.694620977590963 Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 4.688914322873331 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.8705618729553404, c = 4.691743583594986, total energy = -15.69462097759094 Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 4.923360039016998 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 65 Function evaluations: 146 Results for this minimization: a = 2.870561886019668, c = 4.691743613958981, total energy = -15.694620977590933 Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 5.157805755160664 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 74 Function evaluations: 152 Results for this minimization: a = 2.870561897942064, c = 4.69174347575024, total energy = -15.694620977590958 Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 5.392251471304331 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.87056188549162, c = 4.691743364977146, total energy = -15.694620977590944 Attempting to perform relaxation using initial lattice constant guess of a = [2.87136188] Angstroms and c = 5.626697187447998 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.694621 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 2.870561900854725, c = 4.691743379993984, total energy = -15.694620977590965 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.870561911961277 Angstroms, c = 4.691743310942254 Angstroms, c/a = 1.634434 Total energy: -15.69462097759099 eV Cohesive energy: -3.9236552443977475 eV/atom ============================================================================== ==============================================================================