Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 Computed model cutoff of 5.993993946313858 Angstroms Computed isolated atomic energy of -5.854100000091123e-06 eV for species Ag ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -11.383244 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8863357022404665, total energy = -11.383243579518373 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: -11.383244 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8863357603549957, total energy = -11.383243579518334 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: -11.383244 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.886335700750354, total energy = -11.383243579518375 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: -11.383244 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8863357603549975, total energy = -11.383243579518327 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: -11.383244 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.886335695534945, total energy = -11.383243579518389 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: -11.383244 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.886335702601354, total energy = -11.383243579518377 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: -11.383244 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.886335707968101, total energy = -11.383243579518398 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: -11.383244 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8863357023627034, total energy = -11.383243579518387 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: -11.383244 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.886335694789887, total energy = -11.38324357951837 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: -11.383244 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8863357297610492, total energy = -11.383243579518373 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: -11.383244 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.8863357030786565, total energy = -11.383243579518382 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: -11.383244 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8863357030786574, total energy = -11.383243579518382 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: -11.383244 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8863357151858504, total energy = -11.38324357951838 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: -11.383244 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.886335703497751, total energy = -11.383243579518371 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: -11.383244 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8863357022404648, total energy = -11.383243579518368 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: -11.383244 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8863357603549944, total energy = -11.383243579518325 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: -11.383244 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8863357603549957, total energy = -11.383243579518329 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: -11.383244 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8863357089227044, total energy = -11.38324357951839 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: -11.383244 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.886335694044828, total energy = -11.383243579518371 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: -11.383244 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.886335748061539, total energy = -11.383243579518343 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: -11.383244 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.886335760354994, total energy = -11.383243579518323 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: -11.383244 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8863356972287875, total energy = -11.383243579518375 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: -11.383244 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8863356955349406, total energy = -11.383243579518378 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: -11.383244 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8863356895744783, total energy = -11.383243579518371 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: -11.383244 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.886335702380168, total energy = -11.383243579518371 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: -11.383244 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.8863357030786543, total energy = -11.383243579518382 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: -11.383244 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8863356970250607, total energy = -11.383243579518378 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: -11.383244 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.886335720427446, total energy = -11.383243579518375 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.383244 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.886335694725855, total energy = -11.383243579518373 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.383244 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.886335726128891, total energy = -11.383243579518359 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.383244 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.886335728690023, total energy = -11.38324357951838 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.383244 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.886335701495407, total energy = -11.383243579518354 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.383244 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.886335691064589, total energy = -11.383243579518384 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 3.7706931791448994 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 74 Function evaluations: 159 Results for this minimization: a = 2.8963721642936635, c = 4.679272469368017, total energy = -11.384646454739656 Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 4.006361502841456 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.896372229448467, c = 4.679272456793733, total energy = -11.384646454739682 Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 4.242029826538012 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 2.8963721695858715, c = 4.679272487412064, total energy = -11.384646454739665 Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 4.477698150234568 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 66 Function evaluations: 145 Results for this minimization: a = 2.8963722115398096, c = 4.679272433719428, total energy = -11.384646454739663 Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 4.713366473931124 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 69 Function evaluations: 146 Results for this minimization: a = 2.896372172943282, c = 4.679272508794339, total energy = -11.384646454739686 Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 4.9490347976276805 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 82 Function evaluations: 169 Results for this minimization: a = 2.8963721852636657, c = 4.679272481240954, total energy = -11.384646454739656 Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 5.184703121324237 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 76 Function evaluations: 165 Results for this minimization: a = 2.896372219165735, c = 4.679272375459391, total energy = -11.384646454739663 Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 5.420371445020793 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 2.8963721892051657, c = 4.6792724384873186, total energy = -11.384646454739661 Attempting to perform relaxation using initial lattice constant guess of a = [2.88633571] Angstroms and c = 5.656039768717349 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -11.384646 Iterations: 75 Function evaluations: 163 Results for this minimization: a = 2.89637220310735, c = 4.679272314480078, total energy = -11.38464645473963 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.896372172943282 Angstroms, c = 4.679272508794339 Angstroms, c/a = 1.615563 Total energy: -11.384646454739686 eV Cohesive energy: -2.8461616136849215 eV/atom ============================================================================== ==============================================================================