Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005 Computed model cutoff of 6.466292862966689 Angstroms Computed isolated atomic energy of 0.0 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -11.392565 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.898594127595427, total energy = -11.392564658339516 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: -11.392565 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.898594142845833, total energy = -11.392564658339495 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: -11.392565 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8985941245686266, total energy = -11.392564658339513 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: -11.392565 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8985941489227107, total energy = -11.392564658339477 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: -11.392565 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.898594159632921, total energy = -11.392564658339511 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: -11.392565 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8985941551014553, total energy = -11.392564658339522 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: -11.392565 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.8985941492021086, total energy = -11.39256465833949 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: -11.392565 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8985941293532957, total energy = -11.392564658339522 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: -11.392565 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8985941596329208, total energy = -11.392564658339504 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: -11.392565 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.898594157304615, total energy = -11.392564658339511 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: -11.392565 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.898594143090303, total energy = -11.392564658339476 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: -11.392565 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8985941551625722, total energy = -11.39256465833951 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: -11.392565 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.89859412908554, total energy = -11.392564658339495 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: -11.392565 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.898594161123036, total energy = -11.392564658339486 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: -11.392565 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8985941343125887, total energy = -11.392564658339507 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: -11.392565 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8985941210761634, total energy = -11.392564658339483 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: -11.392565 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.898594129085539, total energy = -11.392564658339483 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: -11.392565 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8985941293532975, total energy = -11.392564658339515 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: -11.392565 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8985941432416418, total energy = -11.392564658339477 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: -11.392565 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8985941443243064, total energy = -11.392564658339527 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: -11.392565 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8985941249877176, total energy = -11.392564658339495 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: -11.392565 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.898594137048348, total energy = -11.39256465833949 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: -11.392565 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.898594150692226, total energy = -11.392564658339484 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: -11.392565 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.898594167796543, total energy = -11.392564658339492 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: -11.392565 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.8985941307619214, total energy = -11.392564658339476 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 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 = 6.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392565 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.898594092577694, total energy = -11.392564658339442 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392565 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.898594169877463, total energy = -11.392564658339483 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 3.7867075333406786 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.883265759881427, c = 4.781798969548438, total energy = -11.396239718904823 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 4.023376754174471 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 72 Function evaluations: 159 Results for this minimization: a = 2.8832657181890466, c = 4.781798982085819, total energy = -11.396239718904843 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 4.260045975008264 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.883265729469193, c = 4.781799004782844, total energy = -11.396239718904827 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 4.496715195842056 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.8832657340901267, c = 4.781799003474667, total energy = -11.396239718904829 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 4.7333844166758485 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.883265690894672, c = 4.781798922355642, total energy = -11.3962397189048 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 4.970053637509642 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 67 Function evaluations: 143 Results for this minimization: a = 2.8832657775105277, c = 4.781798916338911, total energy = -11.396239718904805 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 5.206722858343435 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.8832657519520146, c = 4.781798903627102, total energy = -11.396239718904834 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 5.443392079177227 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 2.8832657175296874, c = 4.781799066317605, total energy = -11.396239718904836 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859414] Angstroms and c = 5.680061300011019 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 73 Function evaluations: 154 Results for this minimization: a = 2.8832657356805518, c = 4.781799041664359, total energy = -11.396239718904807 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8832657181890466 Angstroms, c = 4.781798982085819 Angstroms, c/a = 1.658466 Total energy: -11.396239718904843 eV Cohesive energy: -2.8490599297262107 eV/atom ============================================================================== ==============================================================================