Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 Computed model cutoff of 5.46055313870312 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -34.101701 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.778017976880075, total energy = -34.10170081993541 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: -34.101701 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7780180523172007, total energy = -34.101700819935374 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: -34.101701 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.7780181728303432, total energy = -34.10170081993521 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: -34.101701 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.7780181133828585, total energy = -34.101700819935374 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: -34.101701 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.7780181348323816, total energy = -34.101700819935395 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: -34.101701 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7780180408881274, total energy = -34.101700819935594 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: -34.101701 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.7780180122237654, total energy = -34.10170081993551 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: -34.101701 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 2.778018079698086, total energy = -34.101700819935466 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: -34.101701 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.778018012642859, total energy = -34.101700819935395 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: -34.101701 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.7780179986730205, total energy = -34.101700819935374 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: -34.101701 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7780180763453233, total energy = -34.10170081993544 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: -34.101701 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.7780180421366807, total energy = -34.101700819935516 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: -34.101701 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7780180349072907, total energy = -34.10170081993541 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.25 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 = 4.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -34.101701 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 2.7780180050613126, total energy = -34.10170081993543 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: -34.101701 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.778017970174548, total energy = -34.101700819935466 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: -34.101701 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.778018037602304, total energy = -34.10170081993547 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: -34.101701 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.778018077035086, total energy = -34.101700819935395 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: 0.000000 Iterations: 35 Function evaluations: 102 Results for this minimization: a = 5.606250000000001, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.5, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.637500000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.5125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.64375, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 5.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 3.629187571425114 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -34.249424 Iterations: 79 Function evaluations: 164 Results for this minimization: a = 2.6854642785289515, c = 4.629050945481913, total energy = -34.24942382830508 Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 3.8560117946391834 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -34.249424 Iterations: 78 Function evaluations: 168 Results for this minimization: a = 2.6854643391567636, c = 4.629050891365701, total energy = -34.24942382830507 Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 4.0828360178532535 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -34.085062 Iterations: 67 Function evaluations: 150 Results for this minimization: a = 2.9104854240755156, c = 4.555578516184083, total energy = -34.08506206397738 Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 4.309660241067323 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -34.249424 Iterations: 72 Function evaluations: 159 Results for this minimization: a = 2.685464305292214, c = 4.629050864659325, total energy = -34.24942382830512 Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 4.536484464281392 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -34.249424 Iterations: 78 Function evaluations: 159 Results for this minimization: a = 2.6854643011835795, c = 4.629050803535954, total energy = -34.249423828305076 Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 4.763308687495462 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -34.249424 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.6854643050088587, c = 4.629050857834257, total energy = -34.249423828305126 Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 4.990132910709532 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -34.249424 Iterations: 87 Function evaluations: 175 Results for this minimization: a = 2.6854643183686635, c = 4.629050902795488, total energy = -34.24942382830503 Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 5.216957133923601 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -34.249424 Iterations: 92 Function evaluations: 193 Results for this minimization: a = 2.6854642937733457, c = 4.629050832094871, total energy = -34.249423828305034 Attempting to perform relaxation using initial lattice constant guess of a = [2.77801804] Angstroms and c = 5.44378135713767 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -34.085062 Iterations: 74 Function evaluations: 163 Results for this minimization: a = 2.9104853813367257, c = 4.555578461071053, total energy = -34.08506206397742 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.6854643050088587 Angstroms, c = 4.629050857834257 Angstroms, c/a = 1.723743 Total energy: -34.249423828305126 eV Cohesive energy: -8.562355957076281 eV/atom ============================================================================== ==============================================================================