Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000 Computed model cutoff of 5.550000004470357 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: -11.398672 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8917300872504734, total energy = -11.39867231129242 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: -11.398672 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8917300530243675, total energy = -11.398672311292334 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: -11.398672 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8917300889268525, total energy = -11.39867231129242 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: -11.398672 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8917300863191464, total energy = -11.398672311292405 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: -11.398672 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8917300570756197, total energy = -11.398672311292339 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: -11.398672 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.891730111837387, total energy = -11.398672311292405 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: -11.398672 Iterations: 32 Function evaluations: 72 Results for this minimization: a = 2.891730096936226, total energy = -11.398672311292357 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: -11.398672 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.8917301121167833, total energy = -11.39867231129238 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: -11.398672 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.8917301118373864, total energy = -11.398672311292406 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: -11.398672 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.89173006080091, total energy = -11.398672311292339 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: -11.398672 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.891730095818639, total energy = -11.398672311292419 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: -11.398672 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8917300981469447, total energy = -11.398672311292366 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: -11.398672 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8917301118373864, total energy = -11.398672311292403 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: -11.398672 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8917300958186365, total energy = -11.398672311292412 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: -11.398672 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.8917301228211727, total energy = -11.398672311292398 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: -11.398672 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.891730149136854, total energy = -11.398672311292371 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: -11.398672 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.89173008725047, total energy = -11.398672311292412 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: -11.398672 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8917301035951835, total energy = -11.398672311292398 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: -11.398672 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.891730140894649, total energy = -11.398672311292371 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: -11.398672 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8917301222682, total energy = -11.398672311292378 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: -11.398672 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.891730087250467, total energy = -11.398672311292428 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: -11.398672 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8917301135603313, total energy = -11.398672311292403 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: -11.398672 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8917301040142784, total energy = -11.398672311292398 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: -11.398672 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.891730085905872, total energy = -11.398672311292403 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: -11.398672 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8917300696484745, total energy = -11.39867231129235 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 3.7777403667293465 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.892481006798932, c = 4.719844647930523, total energy = -11.398681919953392 Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 4.01384913964993 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 2.8924809887814993, c = 4.719844526874024, total energy = -11.398681919953372 Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 4.249957912570514 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 73 Function evaluations: 149 Results for this minimization: a = 2.8924810024325565, c = 4.7198445910044695, total energy = -11.398681919953372 Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 4.486066685491098 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 72 Function evaluations: 147 Results for this minimization: a = 2.892481034430417, c = 4.719844514498281, total energy = -11.398681919953404 Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 4.722175458411682 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 81 Function evaluations: 161 Results for this minimization: a = 2.892481043053189, c = 4.719844486930112, total energy = -11.398681919953377 Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 4.958284231332265 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.8924810594121872, c = 4.719844419312912, total energy = -11.398681919953352 Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 5.1943930042528486 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 78 Function evaluations: 159 Results for this minimization: a = 2.892480989489383, c = 4.719844626225173, total energy = -11.398681919953365 Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 5.430501777173433 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.892481009521629, c = 4.719844604758985, total energy = -11.398681919953365 Attempting to perform relaxation using initial lattice constant guess of a = [2.89173009] Angstroms and c = 5.666610550094017 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -11.398682 Iterations: 77 Function evaluations: 162 Results for this minimization: a = 2.8924810112376673, c = 4.7198445816880135, total energy = -11.39868191995337 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.892481034430417 Angstroms, c = 4.719844514498281 Angstroms, c/a = 1.631763 Total energy: -11.398681919953404 eV Cohesive energy: -2.849670479988351 eV/atom ============================================================================== ==============================================================================