Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 Computed model cutoff of 5.29996838420631 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== 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: -16.017760 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.584979808330539, total energy = -16.017759609106427 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: -16.017760 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5849798635696057, total energy = -16.017759609106445 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: -16.017760 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5849798480048776, total energy = -16.01775960910651 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: -16.017760 Iterations: 37 Function evaluations: 83 Results for this minimization: a = 2.584979963302618, total energy = -16.017759609106342 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: -16.017760 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5849798589944863, total energy = -16.017759609106477 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: -16.017760 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.584979897807354, total energy = -16.01775960910645 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: -16.017760 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.584979810938239, total energy = -16.017759609106417 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: -16.017760 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.584979921579361, total energy = -16.017759609106434 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: -16.017760 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5849798083305373, total energy = -16.017759609106385 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: -16.017760 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5849798716604715, total energy = -16.017759609106513 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: -16.017760 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.584979863464833, total energy = -16.017759609106456 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: -16.017760 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5849798843264575, total energy = -16.017759609106466 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: -16.017760 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5849798480048776, total energy = -16.0177596091065 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: -16.017760 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5849798363633454, total energy = -16.01775960910643 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: -16.017760 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.584979859832674, total energy = -16.01775960910649 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: -16.017760 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.584979896247386, total energy = -16.01775960910647 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: -16.017760 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5849798589944832, total energy = -16.01775960910647 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: -16.017760 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5849798507988453, total energy = -16.017759609106456 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: -16.017760 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.584979897807351, total energy = -16.017759609106452 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: -16.017760 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.584979971591382, total energy = -16.017759609106257 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: -16.017760 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.584979808330534, total energy = -16.01775960910639 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: -16.017760 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5849798016250114, total energy = -16.017759609106438 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: -16.017760 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.584979921579361, total energy = -16.017759609106456 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: -16.017760 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5849798454903037, total energy = -16.01775960910645 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: -16.017760 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5849798083305346, total energy = -16.0177596091064 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: -16.017760 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5849798216077042, total energy = -16.017759609106378 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: -16.017760 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.584979871660468, total energy = -16.0177596091065 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: -16.017760 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.584979902014311, total energy = -16.017759609106445 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: -16.017760 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5849798635696013, total energy = -16.017759609106438 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: -16.017760 Iterations: 39 Function evaluations: 87 Results for this minimization: a = 2.584979813231619, total energy = -16.017759609106456 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: -16.017760 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.584979811887025, total energy = -16.017759609106474 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: -16.017760 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.584979883694902, total energy = -16.01775960910649 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: -16.017760 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.5849798480048776, total energy = -16.017759609106484 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: -16.017760 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5849798373179462, total energy = -16.017759609106477 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.017760 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.584979898825985, total energy = -16.01775960910636 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.017760 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.584979850798847, total energy = -16.017759609106445 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 3.3770035631644273 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 72 Function evaluations: 155 Results for this minimization: a = 2.620636558810653, c = 4.145280452297531, total energy = -16.019708118143768 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 3.588066285862204 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.620636413350887, c = 4.145280450124136, total energy = -16.019708118143758 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 3.799129008559981 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 64 Function evaluations: 143 Results for this minimization: a = 2.620636499401015, c = 4.145280319669142, total energy = -16.019708118143754 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.010191731257757 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 65 Function evaluations: 150 Results for this minimization: a = 2.620636392778875, c = 4.145280600295932, total energy = -16.019708118143754 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.221254453955535 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 76 Function evaluations: 158 Results for this minimization: a = 2.6206365025904983, c = 4.145280451205885, total energy = -16.019708118143775 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.432317176653312 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 70 Function evaluations: 157 Results for this minimization: a = 2.6206364201308494, c = 4.145280345779615, total energy = -16.019708118143786 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.643379899351088 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 69 Function evaluations: 152 Results for this minimization: a = 2.620636495602937, c = 4.145280245661598, total energy = -16.019708118143782 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.854442622048865 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 73 Function evaluations: 158 Results for this minimization: a = 2.620636345677638, c = 4.145280655209282, total energy = -16.01970811814373 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 5.065505344746642 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 76 Function evaluations: 166 Results for this minimization: a = 2.620636501265153, c = 4.145280392867685, total energy = -16.01970811814378 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.6206364201308494 Angstroms, c = 4.145280345779615 Angstroms, c/a = 1.581784 Total energy: -16.019708118143786 eV Cohesive energy: -4.0049270295359465 eV/atom ============================================================================== ============================================================================== Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26