Element = Lattice = Model = Element: V Lattice: hcp Model: MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000 Computed model cutoff of 5.000000004544876 Angstroms Computed isolated atomic energy of 0.0 eV for species V ============================================================================== ============================================================================== 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: -20.933354 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.7060007557272945, total energy = -20.93335365553126 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: -20.933354 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7060007454012522, total energy = -20.933353655531253 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: -20.933354 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.7060007452964783, total energy = -20.933353655531246 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: -20.933354 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7060007462743734, total energy = -20.933353655531246 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: -20.933354 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.706000764295461, total energy = -20.93335365553125 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: -20.933354 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.7060007549822345, total energy = -20.933353655531256 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: -20.933354 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.70600075821858, total energy = -20.933353655531246 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: -20.933354 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.706000766425859, total energy = -20.933353655531253 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: -20.933354 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7060007549822354, total energy = -20.933353655531253 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: -20.933354 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.706000757310541, total energy = -20.933353655531246 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: -20.933354 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.706000746972859, total energy = -20.93335365553125 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: -20.933354 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 2.7060007674619557, total energy = -20.93335365553125 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: -20.933354 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.7060007601976395, total energy = -20.933353655531253 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: -20.933354 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.7060007665306327, total energy = -20.933353655531256 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: -20.933354 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.7060007560066874, total energy = -20.933353655531253 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: -20.933354 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.706000783666968, total energy = -20.933353655531242 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: -20.933354 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.7060007452964774, total energy = -20.933353655531242 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: -20.933354 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.706000766484067, total energy = -20.933353655531246 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: -20.933354 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.706000745296478, total energy = -20.933353655531242 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: -20.933354 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.70600076583214, total energy = -20.933353655531253 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: -20.933354 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7060007586260313, total energy = -20.933353655531246 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: -20.933354 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7060007608728465, total energy = -20.933353655531253 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: -20.933354 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.7060007550753653, total energy = -20.933353655531256 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: -20.933354 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7060007503489003, total energy = -20.933353655531256 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: -20.933354 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7060007564723483, total energy = -20.933353655531253 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: -20.933354 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.706000756646973, total energy = -20.933353655531256 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: -20.933354 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.7060007501859196, total energy = -20.93335365553125 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: -20.933354 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.7060007513937308, total energy = -20.93335365553125 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: -20.933354 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.706000772118564, total energy = -20.93335365553125 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: -20.933354 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7060007648251467, total energy = -20.93335365553126 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: -20.933354 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.7060007780790345, total energy = -20.933353655531242 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: -20.933354 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.70600074518297, total energy = -20.933353655531246 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: -20.933354 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.7060007601976395, total energy = -20.93335365553125 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: -20.933354 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.7060007623862425, total energy = -20.93335365553125 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 3.5351045840626862 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.72036417657008, c = 4.372573147611458, total energy = -20.934842572098287 Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 3.756048620566604 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 66 Function evaluations: 145 Results for this minimization: a = 2.720364217549406, c = 4.372573017268147, total energy = -20.934842572098297 Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 3.976992657070522 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.7203642004979827, c = 4.372573069116012, total energy = -20.934842572098287 Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 4.19793669357444 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 71 Function evaluations: 148 Results for this minimization: a = 2.7203642209200085, c = 4.37257299734997, total energy = -20.934842572098294 Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 4.418880730078358 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 72 Function evaluations: 146 Results for this minimization: a = 2.720364236658028, c = 4.372573002871224, total energy = -20.93484257209829 Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 4.639824766582276 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.7203642278765474, c = 4.372572991970078, total energy = -20.934842572098294 Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 4.860768803086193 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 77 Function evaluations: 158 Results for this minimization: a = 2.720364202058974, c = 4.372573089392319, total energy = -20.934842572098283 Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 5.081712839590112 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 73 Function evaluations: 163 Results for this minimization: a = 2.7203642275665754, c = 4.372572961548865, total energy = -20.934842572098287 Attempting to perform relaxation using initial lattice constant guess of a = [2.70600076] Angstroms and c = 5.30265687609403 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -20.934843 Iterations: 77 Function evaluations: 162 Results for this minimization: a = 2.72036420782017, c = 4.372573036247611, total energy = -20.934842572098294 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.720364217549406 Angstroms, c = 4.372573017268147 Angstroms, c/a = 1.607348 Total energy: -20.934842572098297 eV Cohesive energy: -5.233710643024574 eV/atom ============================================================================== ==============================================================================