Element = Lattice = Model = Element: Ti Lattice: hcp Model: MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 Computed model cutoff of 5.000000004544876 Angstroms Computed isolated atomic energy of 0.0 eV for species Ti ============================================================================== ============================================================================== 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: -19.463702 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.90612575579435, total energy = -19.463702476117493 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: -19.463702 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.9061257712543, total energy = -19.46370247611749 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: -19.463702 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.9061257620342076, total energy = -19.4637024761175 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: -19.463702 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9061257485300365, total energy = -19.463702476117493 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: -19.463702 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.906125739961866, total energy = -19.46370247611749 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: -19.463702 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9061257764697093, total energy = -19.463702476117483 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: -19.463702 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9061257493216557, total energy = -19.463702476117497 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: -19.463702 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.906125766923651, total energy = -19.46370247611749 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: -19.463702 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.9061257528141162, total energy = -19.463702476117493 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: -19.463702 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.9061257547233263, total energy = -19.463702476117497 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: -19.463702 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9061257712543007, total energy = -19.463702476117493 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: -19.463702 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.906125749647616, total energy = -19.46370247611749 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: -19.463702 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.9061257615685463, total energy = -19.46370247611749 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: -19.463702 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.906125746876933, total energy = -19.463702476117483 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: -19.463702 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.9061257485300303, total energy = -19.463702476117497 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: -19.463702 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.906125771254301, total energy = -19.463702476117497 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: -19.463702 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.9061257734894745, total energy = -19.463702476117486 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: -19.463702 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9061257670400664, total energy = -19.463702476117493 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: -19.463702 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9061257577035575, total energy = -19.46370247611749 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: -19.463702 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.9061257666442524, total energy = -19.46370247611749 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: -19.463702 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.9061257750727236, total energy = -19.46370247611749 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: -19.463702 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.906125762220471, total energy = -19.46370247611749 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: -19.463702 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.9061257452704012, total energy = -19.463702476117483 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: -19.463702 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9061257624940455, total energy = -19.4637024761175 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: -19.463702 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.906125757098197, total energy = -19.463702476117486 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: -19.463702 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.9061257506749834, total energy = -19.46370247611748 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: -19.463702 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.90612575036939, total energy = -19.46370247611749 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: -19.463702 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9061257620342076, total energy = -19.46370247611749 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: -19.463702 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9061257643392264, total energy = -19.463702476117497 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: -19.463702 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9061257589026344, total energy = -19.463702476117497 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: -19.463702 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9061257495923214, total energy = -19.46370247611749 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: -19.463702 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9061257631517923, total energy = -19.463702476117486 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: -19.463702 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.9061257620342076, total energy = -19.46370247611749 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: -19.463702 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.9061257462250016, total energy = -19.463702476117483 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 3.796546797515061 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 78 Function evaluations: 163 Results for this minimization: a = 2.921960649568515, c = 4.693398944427743, total energy = -19.468465861095197 Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 4.033830972359752 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 73 Function evaluations: 160 Results for this minimization: a = 2.9219606327345966, c = 4.69339893349878, total energy = -19.468465861095186 Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 4.271115147204442 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 65 Function evaluations: 143 Results for this minimization: a = 2.921960630867635, c = 4.693398957827332, total energy = -19.46846586109519 Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 4.508399322049134 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 65 Function evaluations: 138 Results for this minimization: a = 2.9219606457480833, c = 4.69339894696491, total energy = -19.468465861095186 Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 4.745683496893825 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 67 Function evaluations: 142 Results for this minimization: a = 2.9219606588713085, c = 4.693398907439372, total energy = -19.468465861095183 Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 4.982967671738516 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 64 Function evaluations: 140 Results for this minimization: a = 2.921960632195304, c = 4.693398955261696, total energy = -19.468465861095183 Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 5.220251846583206 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 73 Function evaluations: 157 Results for this minimization: a = 2.921960618331326, c = 4.693398928912268, total energy = -19.46846586109518 Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 5.457536021427898 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 71 Function evaluations: 156 Results for this minimization: a = 2.9219606322156677, c = 4.693398946585171, total energy = -19.468465861095186 Attempting to perform relaxation using initial lattice constant guess of a = [2.90612576] Angstroms and c = 5.694820196272589 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -19.468466 Iterations: 71 Function evaluations: 157 Results for this minimization: a = 2.9219606438832297, c = 4.693398877252593, total energy = -19.468465861095183 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.921960649568515 Angstroms, c = 4.693398944427743 Angstroms, c/a = 1.606250 Total energy: -19.468465861095197 eV Cohesive energy: -4.867116465273799 eV/atom ============================================================================== ==============================================================================