Element = Lattice = Model = Element: Ar Lattice: hcp Model: Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_004 Computed model cutoff of 8.150000003427305 Angstroms Computed isolated atomic energy of 0.0 eV for species Ar ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 3.714213085174566, total energy = -0.3714760418237702 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.7142130481603073, total energy = -0.37147604182377086 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.71421305462718, total energy = -0.3714760418237712 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 3.714213052392016, total energy = -0.3714760418237712 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.7142130643129403, total energy = -0.3714760418237711 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.7142130628228216, total energy = -0.3714760418237711 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.714213034510613, total energy = -0.37147604182377025 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: -0.371476 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.7142130648717284, total energy = -0.3714760418237707 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: -0.371476 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.714213084802035, total energy = -0.3714760418237702 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: -0.371476 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.714213060867043, total energy = -0.3714760418237708 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: -0.371476 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.7142130464315413, total energy = -0.3714760418237707 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: -0.371476 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.7142130541615157, total energy = -0.3714760418237711 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: -0.371476 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.714213054161519, total energy = -0.37147604182377114 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: -0.371476 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.7142130543943512, total energy = -0.37147604182377075 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: -0.371476 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.71421304419637, total energy = -0.3714760418237709 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: -0.371476 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.7142130525782706, total energy = -0.3714760418237708 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: -0.371476 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 3.7142130643129367, total energy = -0.3714760418237709 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: -0.371476 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.71421305462718, total energy = -0.3714760418237711 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: -0.371476 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.714213062747149, total energy = -0.37147604182377086 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: -0.371476 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.7142130464315417, total energy = -0.3714760418237707 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: -0.371476 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.7142130605876447, total energy = -0.3714760418237709 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: -0.371476 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.7142130464315413, total energy = -0.3714760418237707 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: -0.371476 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.714213060680777, total energy = -0.37147604182377103 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: -0.371476 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.714213082849165, total energy = -0.3714760418237704 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: -0.371476 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.714213062729686, total energy = -0.3714760418237711 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: -0.371476 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.714213044196368, total energy = -0.37147604182377064 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: -0.371476 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.7142130608670403, total energy = -0.37147604182377086 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: -0.371476 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 3.7142130543943495, total energy = -0.371476041823771 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: -0.371476 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 3.7142130464315386, total energy = -0.37147604182377075 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: -0.371476 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.714213071565609, total energy = -0.3714760418237707 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: -0.371476 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.71421305416152, total energy = -0.3714760418237712 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: -0.371476 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.714213044056666, total energy = -0.37147604182377075 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: -0.371476 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.714213054161519, total energy = -0.3714760418237711 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: -0.371476 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 3.7142130523454373, total energy = -0.37147604182377086 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: -0.371476 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.7142130788415666, total energy = -0.3714760418237705 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: -0.371476 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.714213053887944, total energy = -0.37147604182377064 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: -0.371476 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.714213062636551, total energy = -0.37147604182377103 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.714213060680777, total energy = -0.37147604182377086 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.7142130525782666, total energy = -0.371476041823771 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 3.7142130651860485, total energy = -0.37147604182377086 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.7142130643129296, total energy = -0.37147604182377064 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 3.7142130625434184, total energy = -0.37147604182377125 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.71421305462718, total energy = -0.3714760418237711 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: -0.371476 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.7142130773921944, total energy = -0.371476041823771 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: -0.371476 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.714213060401376, total energy = -0.3714760418237713 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 3.7142130604479395, total energy = -0.37147604182377103 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.714213046588699, total energy = -0.37147604182377086 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 3.7142130463253125, total energy = -0.3714760418237707 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.714213052764533, total energy = -0.3714760418237709 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.7142130425767346, total energy = -0.3714760418237707 Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.714213046431534, total energy = -0.3714760418237706 Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.714213062636551, total energy = -0.371476041823771 Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.7142130648717284, total energy = -0.37147604182377053 Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.7142130505992137, total energy = -0.3714760418237708 Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 3.714213042519976, total energy = -0.3714760418237707 Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.7142130806139826, total energy = -0.3714760418237707 Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.714213052392002, total energy = -0.3714760418237711 Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.7142130464781076, total energy = -0.3714760418237709 Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.371476 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.7142130564898297, total energy = -0.3714760418237705 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 4.852227623447726 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 71 Function evaluations: 149 Results for this minimization: a = 3.7149555451091807, c = 6.06285892548655, total energy = -0.37147658435508496 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 5.15549184991321 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 74 Function evaluations: 154 Results for this minimization: a = 3.714955519697364, c = 6.062858905024545, total energy = -0.3714765843550855 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 5.458756076378693 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 3.7149555357360224, c = 6.062858944815168, total energy = -0.37147658435508524 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 5.762020302844176 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 3.714955490658751, c = 6.0628589296548805, total energy = -0.37147658435508507 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 6.065284529309659 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 67 Function evaluations: 149 Results for this minimization: a = 3.71495554758294, c = 6.062858907335455, total energy = -0.37147658435508507 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 6.368548755775143 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 65 Function evaluations: 143 Results for this minimization: a = 3.714955529743408, c = 6.062858913463388, total energy = -0.3714765843550853 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 6.671812982240626 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 75 Function evaluations: 160 Results for this minimization: a = 3.7149555143859656, c = 6.062858902951227, total energy = -0.37147658435508507 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 6.975077208706109 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 75 Function evaluations: 156 Results for this minimization: a = 3.7149555282310347, c = 6.062858931314247, total energy = -0.37147658435508535 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 7.278341435171592 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 3.7149555168119863, c = 6.062858889572294, total energy = -0.3714765843550851 Attempting to perform relaxation using initial lattice constant guess of a = [3.71421306] Angstroms and c = 7.5816056616370755 = ([2.04124145] * a) Angstroms Optimization terminated successfully. Current function value: -0.371477 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 3.714955514421055, c = 6.06285897494427, total energy = -0.3714765843550851 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.714955519697364 Angstroms, c = 6.062858905024545 Angstroms, c/a = 1.632014 Total energy: -0.3714765843550855 eV Cohesive energy: -0.09286914608877138 eV/atom ============================================================================== ==============================================================================