Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 Computed model cutoff of 4.268887115120925 Angstroms Computed isolated atomic energy of 0.0 eV for species W ============================================================================== ============================================================================== 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: -35.390553 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8209736377000842, total energy = -35.3905527937937 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: -35.390553 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.8209736213088035, total energy = -35.390552793793645 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: -35.390553 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8209736472927034, total energy = -35.39055279379372 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: -35.390553 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8209736573277104, total energy = -35.390552793793645 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: -35.390553 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.820973634719852, total energy = -35.39055279379368 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: -35.390553 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.820973647385837, total energy = -35.390552793793645 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: -35.390553 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.8209736350807364, total energy = -35.390552793793674 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: -35.390553 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8209736347198486, total energy = -35.39055279379369 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: -35.390553 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.8209736408665798, total energy = -35.39055279379368 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: -35.390553 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8209736301039827, total energy = -35.39055279379365 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: -35.390553 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8209736447781335, total energy = -35.39055279379371 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: -35.390553 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.820973626401972, total energy = -35.39055279379365 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: -35.390553 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.820973638445139, total energy = -35.390552793793674 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: -35.390553 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8209736447781326, total energy = -35.3905527937937 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: -35.390553 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.820973656815477, total energy = -35.39055279379366 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: -35.390553 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.8209736411576163, total energy = -35.390552793793674 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: -35.390553 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.820973634161055, total energy = -35.390552793793645 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: -35.390553 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8209736477583647, total energy = -35.39055279379368 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: -35.390553 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.820973647385835, total energy = -35.39055279379365 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: -35.390553 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.820973644778132, total energy = -35.39055279379375 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: -35.390553 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8209736317396152, total energy = -35.390552793793645 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: -35.390553 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8209736367134584, total energy = -35.390552793793674 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: -35.390553 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.8209736320131924, total energy = -35.390552793793674 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: -35.390553 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.820973618142304, total energy = -35.39055279379356 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: -35.390553 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.820973634719847, total energy = -35.39055279379366 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: -35.390553 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.820973646122731, total energy = -35.39055279379369 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: -35.390553 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.820973642868919, total energy = -35.390552793793674 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: -35.390553 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.820973653375404, total energy = -35.390552793793674 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 3.685304537357713 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 68 Function evaluations: 150 Results for this minimization: a = 2.820973643831554, c = 4.60663067452092, total energy = -35.390552793793695 Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 3.91563607094257 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 2.8209736495961044, c = 4.6066306877835865, total energy = -35.39055279379369 Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 4.145967604527428 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.8209736471370537, c = 4.606630700841245, total energy = -35.39055279379369 Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 4.376299138112285 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.820973654735358, c = 4.606630735180575, total energy = -35.39055279379368 Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 4.6066306716971415 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 64 Function evaluations: 143 Results for this minimization: a = 2.820973644748266, c = 4.606630671751948, total energy = -35.39055279379377 Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 4.836962205281999 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 63 Function evaluations: 137 Results for this minimization: a = 2.820973686904495, c = 4.6066306548381935, total energy = -35.390552793793645 Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 5.067293738866857 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.8209736519835698, c = 4.6066306732529565, total energy = -35.39055279379372 Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 5.297625272451714 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 72 Function evaluations: 155 Results for this minimization: a = 2.8209736430909773, c = 4.606630676789234, total energy = -35.39055279379369 Attempting to perform relaxation using initial lattice constant guess of a = [2.82097364] Angstroms and c = 5.5279568060365705 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -35.390553 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.8209736298228423, c = 4.606630649305613, total energy = -35.390552793793674 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.820973644748266 Angstroms, c = 4.606630671751948 Angstroms, c/a = 1.632993 Total energy: -35.39055279379377 eV Cohesive energy: -8.847638198448443 eV/atom ============================================================================== ============================================================================== Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74