Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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 = -11.383243579535316 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 = 2.8863356940448317, total energy = -11.383243579535375 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 = -11.383243579535314 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 = -11.38324357953538 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 = -11.38324357953537 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 = -11.383243579535389 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 = -11.38324357953537 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: 33 Function evaluations: 72 Results for this minimization: a = 2.88633569466183, total energy = -11.383243579535362 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: 33 Function evaluations: 71 Results for this minimization: a = 2.8863357297610492, total energy = -11.38324357953535 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: 33 Function evaluations: 72 Results for this minimization: a = 2.8863357022404665, total energy = -11.383243579535359 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: 33 Function evaluations: 70 Results for this minimization: a = 2.8863356984220445, total energy = -11.383243579535355 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 = -11.383243579535373 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: 34 Function evaluations: 72 Results for this minimization: a = 2.8863357022404657, total energy = -11.383243579535359 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 = -11.383243579535355 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 = -11.383243579535314 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: 78 Results for this minimization: a = 2.8863357603549957, total energy = -11.383243579535312 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: 76 Results for this minimization: a = 2.8863357089227044, total energy = -11.383243579535373 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: 75 Results for this minimization: a = 2.886335703730583, total energy = -11.383243579535359 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: 37 Function evaluations: 80 Results for this minimization: a = 2.8863357204012576, total energy = -11.383243579535375 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 = -11.383243579535314 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 = 2.8863356970250607, total energy = -11.383243579535366 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 = -11.38324357953536 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: 82 Results for this minimization: a = 2.8863356895744783, total energy = -11.38324357953535 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: 38 Function evaluations: 83 Results for this minimization: a = 2.8863357023801672, total energy = -11.383243579535362 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: 86 Results for this minimization: a = 2.8863357030786543, total energy = -11.383243579535376 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: 80 Results for this minimization: a = 2.8863356970250607, total energy = -11.383243579535364 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 = -11.383243579535357 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 5.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 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 = 5.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== 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: 73 Function evaluations: 155 Results for this minimization: a = 2.8963721891664216, c = 4.679272452855042, total energy = -11.384646454791836 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: 69 Function evaluations: 153 Results for this minimization: a = 2.896372169311495, c = 4.6792725086241616, total energy = -11.384646454791824 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: 146 Results for this minimization: a = 2.8963722190649612, c = 4.67927248250525, total energy = -11.384646454791824 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: 69 Function evaluations: 148 Results for this minimization: a = 2.896372195165595, c = 4.679272428515022, total energy = -11.384646454791842 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 = 2.896372177690838, c = 4.679272509183883, total energy = -11.384646454791834 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: 73 Function evaluations: 154 Results for this minimization: a = 2.8963721924337724, c = 4.679272325538055, total energy = -11.384646454791808 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: 74 Function evaluations: 153 Results for this minimization: a = 2.8963721764956767, c = 4.67927243033671, total energy = -11.384646454791843 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: 153 Results for this minimization: a = 2.8963721854005167, c = 4.679272451408927, total energy = -11.38464645479184 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: 72 Function evaluations: 157 Results for this minimization: a = 2.896372206761546, c = 4.679272264010433, total energy = -11.384646454791786 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8963721764956767 Angstroms, c = 4.67927243033671 Angstroms, c/a = 1.615563 Total energy: -11.384646454791843 eV Cohesive energy: -2.846161613697961 eV/atom ============================================================================== ==============================================================================