element(s): ['O', 'Ta'] AFLOW prototype label: AB2_cI24_217_c_abc Parameter names: ['a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5881', '0.35589373', '0.2148287'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0.35589373 0.35589373 0.35589373] [0. 0. 0. ] [0. 0.5 0.5 ] [0.2148287 0.2148287 0.2148287 ]] spacegroup = 217 cell = [[7.5881, 0, 0], [0, 7.5881, 0], [0, 0, 7.5881]] ========================================= Step Time Energy fmax BFGS: 0 17:21:11 108.481549 296.8212 BFGS: 1 17:21:11 22.668098 144.6193 BFGS: 2 17:21:11 -34.632201 132.0028 BFGS: 3 17:21:11 -53.052732 126.9874 BFGS: 4 17:21:11 -71.935314 121.8961 BFGS: 5 17:21:11 -90.079849 116.9714 BFGS: 6 17:21:11 -107.495019 112.2424 BFGS: 7 17:21:11 -124.196434 107.6433 BFGS: 8 17:21:11 -140.216481 103.1978 BFGS: 9 17:21:11 -155.574420 98.9095 BFGS: 10 17:21:11 -170.290059 94.7585 BFGS: 11 17:21:11 -184.388662 90.7469 BFGS: 12 17:21:11 -197.889305 86.8705 BFGS: 13 17:21:11 -210.812611 83.1421 BFGS: 14 17:21:11 -223.176835 79.5232 BFGS: 15 17:21:11 -235.002842 76.0263 BFGS: 16 17:21:11 -246.307602 72.6477 BFGS: 17 17:21:11 -257.108432 69.3836 BFGS: 18 17:21:11 -267.424246 66.2450 BFGS: 19 17:21:11 -277.270160 63.1985 BFGS: 20 17:21:11 -286.661310 60.2555 BFGS: 21 17:21:11 -295.613443 57.4203 BFGS: 22 17:21:11 -304.142186 54.6896 BFGS: 23 17:21:11 -312.262977 52.0375 BFGS: 24 17:21:11 -319.988232 49.4760 BFGS: 25 17:21:11 -327.331280 47.0023 BFGS: 26 17:21:11 -334.306328 44.6218 BFGS: 27 17:21:11 -340.924974 42.3150 BFGS: 28 17:21:11 -347.199176 40.0878 BFGS: 29 17:21:11 -353.140806 37.9374 BFGS: 30 17:21:11 -358.762018 35.8835 BFGS: 31 17:21:11 -364.075565 33.8941 BFGS: 32 17:21:11 -369.094643 31.9960 BFGS: 33 17:21:11 -373.825678 30.1286 BFGS: 34 17:21:11 -378.280046 28.3355 BFGS: 35 17:21:11 -382.464662 26.5962 BFGS: 36 17:21:11 -386.391268 24.9323 BFGS: 37 17:21:11 -390.068248 23.3128 BFGS: 38 17:21:11 -393.503650 21.7503 BFGS: 39 17:21:12 -396.705788 20.2431 BFGS: 40 17:21:12 -399.682787 18.7894 BFGS: 41 17:21:12 -402.444152 17.4090 BFGS: 42 17:21:12 -404.996555 16.0572 BFGS: 43 17:21:12 -407.347230 14.7537 BFGS: 44 17:21:12 -409.503225 13.4971 BFGS: 45 17:21:12 -411.471422 12.2859 BFGS: 46 17:21:12 -413.258990 11.1328 BFGS: 47 17:21:12 -414.873259 10.0080 BFGS: 48 17:21:12 -416.319339 8.9242 BFGS: 49 17:21:12 -417.603290 7.8801 BFGS: 50 17:21:12 -418.731893 6.8906 BFGS: 51 17:21:12 -419.711609 5.9221 BFGS: 52 17:21:12 -420.546224 4.9896 BFGS: 53 17:21:12 -421.241096 4.0921 BFGS: 54 17:21:12 -421.801408 3.2283 BFGS: 55 17:21:12 -422.232166 2.3972 BFGS: 56 17:21:12 -422.538209 1.5977 BFGS: 57 17:21:12 -422.724345 0.8427 BFGS: 58 17:21:12 -422.796761 0.1033 BFGS: 59 17:21:12 -422.797930 0.0206 BFGS: 60 17:21:12 -422.797934 0.0152 BFGS: 61 17:21:12 -422.797939 0.0064 BFGS: 62 17:21:12 -422.797940 0.0032 BFGS: 63 17:21:12 -422.797940 0.0023 BFGS: 64 17:21:12 -422.797940 0.0019 BFGS: 65 17:21:12 -422.797940 0.0008 BFGS: 66 17:21:12 -422.797940 0.0001 BFGS: 67 17:21:12 -422.797940 0.0000 BFGS: 68 17:21:12 -422.797940 0.0000 BFGS: 69 17:21:12 -422.797940 0.0000 BFGS: 70 17:21:12 -422.797940 0.0000 BFGS: 71 17:21:12 -422.797940 0.0000 Minimization converged after 71 steps. Maximum force component: 5.599279856142253e-10 eV/Angstrom Maximum stress component: 5.769635509512086e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[3.53516720e-01 3.53516720e-01 3.53516720e-01] [6.46483280e-01 6.46483280e-01 3.53516720e-01] [6.46483280e-01 3.53516720e-01 6.46483280e-01] [3.53516720e-01 6.46483280e-01 6.46483280e-01] [8.53516720e-01 8.53516720e-01 8.53516720e-01] [1.46483280e-01 1.46483280e-01 8.53516720e-01] [1.46483280e-01 8.53516720e-01 1.46483280e-01] [8.53516720e-01 1.46483280e-01 1.46483280e-01] [1.02513688e-33 1.28194320e-33 1.24141325e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 1.24952686e-33] [2.64133329e-34 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.06469577e-01 2.06469577e-01 2.06469577e-01] [7.93530423e-01 7.93530423e-01 2.06469577e-01] [7.93530423e-01 2.06469577e-01 7.93530423e-01] [2.06469577e-01 7.93530423e-01 7.93530423e-01] [7.06469577e-01 7.06469577e-01 7.06469577e-01] [2.93530423e-01 2.93530423e-01 7.06469577e-01] [2.93530423e-01 7.06469577e-01 2.93530423e-01] [7.06469577e-01 2.93530423e-01 2.93530423e-01]] cellpar = Cell([[8.500038089311294, 2.4021473693361436e-33, 2.3859120972901232e-32], [-4.35497145175842e-32, 8.500038089311294, -1.458796668093248e-18], [3.27395148341292e-32, -1.4587966680931126e-18, 8.500038089311294]]) forces = [[ 5.59927986e-10 5.59927986e-10 5.59927986e-10] [-5.59927986e-10 -5.59927986e-10 5.59927986e-10] [-5.59927986e-10 5.59927986e-10 -5.59927986e-10] [ 5.59927986e-10 -5.59927986e-10 -5.59927986e-10] [ 5.59927986e-10 5.59927986e-10 5.59927986e-10] [-5.59927986e-10 -5.59927986e-10 5.59927986e-10] [-5.59927986e-10 5.59927986e-10 -5.59927986e-10] [ 5.59927986e-10 -5.59927986e-10 -5.59927986e-10] [ 4.47023183e-30 4.47023183e-30 4.47023183e-30] [ 4.47023183e-30 4.47023183e-30 4.47023183e-30] [ 9.50171958e-65 -2.18273038e-32 -4.36546077e-33] [-1.34515226e-64 5.99368573e-51 -3.49236862e-32] [-2.61927646e-32 -8.73092154e-33 1.49842143e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.34515226e-64 5.99368573e-51 -3.49236862e-32] [ 1.11831599e-65 -2.18273038e-33 3.74605358e-52] [-4.70719865e-10 -4.70719865e-10 -4.70719865e-10] [ 4.70719865e-10 4.70719865e-10 -4.70719865e-10] [ 4.70719865e-10 -4.70719865e-10 4.70719865e-10] [-4.70719865e-10 4.70719865e-10 4.70719865e-10] [-4.70719865e-10 -4.70719865e-10 -4.70719865e-10] [ 4.70719865e-10 4.70719865e-10 -4.70719865e-10] [ 4.70719865e-10 -4.70719865e-10 4.70719865e-10] [-4.70719865e-10 4.70719865e-10 4.70719865e-10]] stress = [ 5.76963551e-12 5.76963551e-12 5.76963551e-12 2.33121874e-27 8.77446206e-60 -2.27132239e-60] energy per atom = -17.616580840035702 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0