Element = Lattice = Model = Element: V Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_V__MO_683890323730_002 Computed model cutoff of 4.099993937015574 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: -20.747879 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7452100098133125, total energy = -20.7478792451004 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: -20.747879 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.7452100209891794, total energy = -20.74787924510039 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: -20.747879 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.74520999728702, total energy = -20.747879245100382 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: -20.747879 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7452100259484786, total energy = -20.74787924510036 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: -20.747879 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.745210009813311, total energy = -20.747879245100403 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: -20.747879 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.745210011210294, total energy = -20.747879245100403 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: -20.747879 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.745210008136928, total energy = -20.747879245100386 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: -20.747879 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.745210014283657, total energy = -20.7478792451004 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: -20.747879 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7452100098133108, total energy = -20.747879245100393 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: -20.747879 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.7452100031077875, total energy = -20.74787924510039 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: -20.747879 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.7452100067399448, total energy = -20.747879245100382 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: -20.747879 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.745210019982186, total energy = -20.74787924510037 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: -20.747879 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.7452100086957216, total energy = -20.74787924510037 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: -20.747879 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.7452100061811513, total energy = -20.747879245100386 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: -20.747879 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.745210006739944, total energy = -20.747879245100382 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: -20.747879 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7452099972637374, total energy = -20.74787924510038 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: -20.747879 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7452100098133077, total energy = -20.74787924510041 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: -20.747879 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7452100173104554, total energy = -20.74787924510039 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: -20.747879 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.745210017263889, total energy = -20.747879245100368 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: -20.747879 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7452100139693347, total energy = -20.747879245100393 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: -20.747879 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.7452100081369273, total energy = -20.747879245100375 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: -20.747879 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.7452100308786593, total energy = -20.747879245100346 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: -20.747879 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7452100072987378, total energy = -20.747879245100396 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: -20.747879 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7452100170776212, total energy = -20.747879245100375 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: -20.747879 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.7452099889516823, total energy = -20.747879245100368 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: -20.747879 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7452100036665814, total energy = -20.74787924510039 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 3.586327339105816 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.7452100047145915, c = 4.4829091379049135, total energy = -20.747879245100382 Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 3.8104727977999295 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.745210014734697, c = 4.482909178749856, total energy = -20.747879245100382 Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 4.034618256494043 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 70 Function evaluations: 147 Results for this minimization: a = 2.7452100009920115, c = 4.482909190143847, total energy = -20.747879245100382 Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 4.258763715188156 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 66 Function evaluations: 141 Results for this minimization: a = 2.7452100074733474, c = 4.482909144320711, total energy = -20.74787924510037 Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 4.48290917388227 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.7452100097912773, c = 4.482909174017131, total energy = -20.747879245100382 Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 4.707054632576384 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 72 Function evaluations: 146 Results for this minimization: a = 2.74520997626131, c = 4.482909146260236, total energy = -20.74787924510038 Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 4.9312000912704965 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 73 Function evaluations: 150 Results for this minimization: a = 2.745209995641334, c = 4.482909191814684, total energy = -20.747879245100382 Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 5.1553455499646095 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.745210003437492, c = 4.482909181438527, total energy = -20.74787924510038 Attempting to perform relaxation using initial lattice constant guess of a = [2.74521001] Angstroms and c = 5.379491008658723 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -20.747879 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.7452100018484558, c = 4.48290916363567, total energy = -20.747879245100375 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.74521001] Angstroms, c = [4.48290917] Angstroms, c/a = 1.632993 Total energy: -20.74787924510041 eV Cohesive energy: -5.186969811275103 eV/atom ============================================================================== ============================================================================== Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23