Element = Lattice = Model = Element: Pt Lattice: hcp Model: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 Computed model cutoff of 3.299999991878882 Angstroms Computed isolated atomic energy of 0.0 eV for species Pt ============================================================================== ============================================================================== 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: -23.134911 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.769316387176517, total energy = -23.134910752429096 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: -23.134911 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7693163946270936, total energy = -23.1349107524291 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: -23.134911 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.769316394813359, total energy = -23.134910752429096 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: -23.134911 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.769316399097449, total energy = -23.1349107524291 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: -23.134911 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.769316390086899, total energy = -23.13491075242909 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: -23.134911 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.769316402892585, total energy = -23.134910752429096 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: -23.134911 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.769316396303476, total energy = -23.134910752429104 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: -23.134911 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.769316390505992, total energy = -23.134910752429096 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: -23.134911 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7693163983523856, total energy = -23.134910752429104 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: -23.134911 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.769316407130102, total energy = -23.1349107524291 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: -23.134911 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.769316401227843, total energy = -23.1349107524291 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: -23.134911 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7693163911637377, total energy = -23.13491075242909 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: -23.134911 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.7693163976073265, total energy = -23.134910752429096 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: -23.134911 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.769316409016029, total energy = -23.134910752429093 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: -23.134911 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.769316390901804, total energy = -23.134910752429093 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: -23.134911 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.76931640477851, total energy = -23.134910752429096 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: -23.134911 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7693164035677897, total energy = -23.134910752429093 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: -23.134911 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7693164069205523, total energy = -23.134910752429096 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: -23.134911 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.769316389877349, total energy = -23.1349107524291 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: -23.134911 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.769316396146314, total energy = -23.1349107524291 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 = [2.7693164] Angstroms and c = 3.617819790542208 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.7804428819759006, c = 4.486639498096334, total energy = -23.137861996558378 Attempting to perform relaxation using initial lattice constant guess of a = [2.7693164] Angstroms and c = 3.843933527451096 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 74 Function evaluations: 161 Results for this minimization: a = 2.7804429000063675, c = 4.486639433727203, total energy = -23.13786199655837 Attempting to perform relaxation using initial lattice constant guess of a = [2.7693164] Angstroms and c = 4.070047264359983 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 66 Function evaluations: 141 Results for this minimization: a = 2.780442891769255, c = 4.486639494228612, total energy = -23.137861996558378 Attempting to perform relaxation using initial lattice constant guess of a = [2.7693164] Angstroms and c = 4.296161001268872 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 66 Function evaluations: 144 Results for this minimization: a = 2.780442892102059, c = 4.486639490138721, total energy = -23.13786199655838 Attempting to perform relaxation using initial lattice constant guess of a = [2.7693164] Angstroms and c = 4.52227473817776 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 68 Function evaluations: 144 Results for this minimization: a = 2.7804429035567573, c = 4.486639435806277, total energy = -23.13786199655838 Attempting to perform relaxation using initial lattice constant guess of a = [2.7693164] Angstroms and c = 4.748388475086648 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 73 Function evaluations: 150 Results for this minimization: a = 2.780442895187237, c = 4.486639473350577, total energy = -23.137861996558378 Attempting to perform relaxation using initial lattice constant guess of a = [2.7693164] Angstroms and c = 4.974502211995535 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 79 Function evaluations: 166 Results for this minimization: a = 2.7804428978027067, c = 4.486639429179858, total energy = -23.137861996558367 Attempting to perform relaxation using initial lattice constant guess of a = [2.7693164] Angstroms and c = 5.2006159489044235 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 71 Function evaluations: 149 Results for this minimization: a = 2.780442899660623, c = 4.486639454739022, total energy = -23.13786199655837 Attempting to perform relaxation using initial lattice constant guess of a = [2.7693164] Angstroms and c = 5.426729685813312 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -23.137862 Iterations: 78 Function evaluations: 165 Results for this minimization: a = 2.780442896821103, c = 4.486639495786036, total energy = -23.137861996558378 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.780442892102059 Angstroms, c = 4.486639490138721 Angstroms, c/a = 1.613642 Total energy: -23.13786199655838 eV Cohesive energy: -5.784465499139595 eV/atom ============================================================================== ==============================================================================