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 12:50:53 108.481549 296.821169 BFGS: 1 12:50:53 22.668098 144.619282 BFGS: 2 12:50:54 -34.632201 132.002787 BFGS: 3 12:50:54 -53.052732 126.987412 BFGS: 4 12:50:54 -71.935314 121.896069 BFGS: 5 12:50:55 -90.079849 116.971368 BFGS: 6 12:50:55 -107.495019 112.242386 BFGS: 7 12:50:55 -124.196434 107.643267 BFGS: 8 12:50:55 -140.216481 103.197843 BFGS: 9 12:50:56 -155.574420 98.909501 BFGS: 10 12:50:56 -170.290059 94.758506 BFGS: 11 12:50:56 -184.388662 90.746926 BFGS: 12 12:50:56 -197.889305 86.870520 BFGS: 13 12:50:57 -210.812611 83.142081 BFGS: 14 12:50:57 -223.176835 79.523190 BFGS: 15 12:50:57 -235.002842 76.026316 BFGS: 16 12:50:57 -246.307602 72.647708 BFGS: 17 12:50:58 -257.108432 69.383554 BFGS: 18 12:50:58 -267.424246 66.245050 BFGS: 19 12:50:58 -277.270160 63.198460 BFGS: 20 12:50:58 -286.661310 60.255523 BFGS: 21 12:50:59 -295.613443 57.420308 BFGS: 22 12:50:59 -304.142186 54.689600 BFGS: 23 12:50:59 -312.262977 52.037460 BFGS: 24 12:50:59 -319.988232 49.475996 BFGS: 25 12:51:00 -327.331280 47.002290 BFGS: 26 12:51:00 -334.306328 44.621804 BFGS: 27 12:51:00 -340.924974 42.315030 BFGS: 28 12:51:00 -347.199176 40.087764 BFGS: 29 12:51:01 -353.140806 37.937415 BFGS: 30 12:51:01 -358.762018 35.883512 BFGS: 31 12:51:01 -364.075565 33.894138 BFGS: 32 12:51:01 -369.094643 31.995976 BFGS: 33 12:51:02 -373.825678 30.128618 BFGS: 34 12:51:02 -378.280046 28.335485 BFGS: 35 12:51:02 -382.464662 26.596229 BFGS: 36 12:51:03 -386.391268 24.932305 BFGS: 37 12:51:03 -390.068248 23.312791 BFGS: 38 12:51:03 -393.503650 21.750338 BFGS: 39 12:51:03 -396.705788 20.243141 BFGS: 40 12:51:04 -399.682787 18.789436 BFGS: 41 12:51:04 -402.444152 17.409004 BFGS: 42 12:51:04 -404.996555 16.057175 BFGS: 43 12:51:04 -407.347230 14.753730 BFGS: 44 12:51:05 -409.503225 13.497142 BFGS: 45 12:51:05 -411.471422 12.285918 BFGS: 46 12:51:05 -413.258990 11.132847 BFGS: 47 12:51:05 -414.873259 10.007959 BFGS: 48 12:51:06 -416.319339 8.924165 BFGS: 49 12:51:06 -417.603290 7.880149 BFGS: 50 12:51:06 -418.731893 6.890598 BFGS: 51 12:51:06 -419.711609 5.922079 BFGS: 52 12:51:07 -420.546224 4.989632 BFGS: 53 12:51:07 -421.241096 4.092087 BFGS: 54 12:51:07 -421.801408 3.228312 BFGS: 55 12:51:07 -422.232166 2.397208 BFGS: 56 12:51:08 -422.538209 1.597707 BFGS: 57 12:51:08 -422.724345 0.842738 BFGS: 58 12:51:08 -422.796761 0.103258 BFGS: 59 12:51:08 -422.797930 0.020604 BFGS: 60 12:51:09 -422.797934 0.015177 BFGS: 61 12:51:09 -422.797939 0.006385 BFGS: 62 12:51:09 -422.797940 0.003210 BFGS: 63 12:51:10 -422.797940 0.002320 BFGS: 64 12:51:10 -422.797940 0.001864 BFGS: 65 12:51:10 -422.797940 0.000752 BFGS: 66 12:51:10 -422.797940 0.000130 BFGS: 67 12:51:10 -422.797940 0.000033 BFGS: 68 12:51:11 -422.797940 0.000005 BFGS: 69 12:51:11 -422.797940 0.000000 BFGS: 70 12:51:11 -422.797940 0.000000 BFGS: 71 12:51:12 -422.797940 0.000000 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