Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000 Computed model cutoff of 6.128704555593471 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)) 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -34.387828 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.914828410721385, total energy = -34.38782774319996 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: -34.387828 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.9148284048074853, total energy = -34.387827743199956 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: -34.387828 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.914828383701386, total energy = -34.38782774319994 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: -34.387828 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.914828400593251, total energy = -34.38782774319993 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: -34.387828 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 2.9148283906281005, total energy = -34.38782774319994 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: -34.387828 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.9148284308612356, total energy = -34.38782774319991 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: -34.387828 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.914828390628099, total energy = -34.38782774319994 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: -34.387828 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.914828383922577, total energy = -34.3878277431999 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: -34.387828 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.9148283764516236, total energy = -34.38782774319998 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: -34.387828 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.914828417450189, total energy = -34.38782774319989 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: -34.387828 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.914828411146299, total energy = -34.38782774320002 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: -34.387828 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.914828403666615, total energy = -34.3878277432 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: -34.387828 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.914828391390618, total energy = -34.38782774319997 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: -34.387828 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9148284308612347, total energy = -34.38782774319991 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 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 = 3.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.0 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 = 4.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -34.387828 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9148284404655, total energy = -34.38782774320002 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: -34.387828 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9148284113150997, total energy = -34.38782774319998 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: -34.387828 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.9148283998365514, total energy = -34.38782774319996 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: -34.387828 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.9148284059599936, total energy = -34.38782774319996 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: -34.387828 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.9148284013383075, total energy = -34.38782774319997 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: -34.387828 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.914828383701389, total energy = -34.38782774319993 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 3.807915890707119 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 79 Function evaluations: 164 Results for this minimization: a = 2.914849135764535, c = 4.75982721436618, total energy = -34.387827756513374 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 4.045910633876314 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 2.9148490993644267, c = 4.759827166080058, total energy = -34.38782775651333 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 4.283905377045509 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 70 Function evaluations: 145 Results for this minimization: a = 2.914849163909591, c = 4.759827115484118, total energy = -34.387827756513325 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 4.521900120214704 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 65 Function evaluations: 139 Results for this minimization: a = 2.9148491594183907, c = 4.759827136970317, total energy = -34.38782775651338 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 4.7598948633838996 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.9148490600950137, c = 4.759827263752889, total energy = -34.387827756513396 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 4.997889606553095 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 77 Function evaluations: 156 Results for this minimization: a = 2.9148491410884176, c = 4.759827161420262, total energy = -34.38782775651332 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 5.23588434972229 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 76 Function evaluations: 162 Results for this minimization: a = 2.9148491127100886, c = 4.759827219355191, total energy = -34.38782775651344 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 5.473879092891485 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 2.9148491606217712, c = 4.759827201816167, total energy = -34.38782775651338 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482841] Angstroms and c = 5.71187383606068 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.9148491425417413, c = 4.759827145711986, total energy = -34.38782775651339 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9148491127100886 Angstroms, c = 4.759827219355191 Angstroms, c/a = 1.632958 Total energy: -34.38782775651344 eV Cohesive energy: -8.59695693912836 eV/atom ============================================================================== ==============================================================================