element(s): ['O', 'Ti'] AFLOW prototype label: A2B_hP9_152_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6531', '1.0919495', '0.4604408', '0.41863831', '0.27991304', '0.21791844'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.72008696 0.13872527 0.55125177] [0.4604408 0. 0.33333333]] spacegroup = 152 cell = [[5.6531, 0, 0], [-2.82655, 4.8957282101338, 0], [0, 0, 6.1729]] ========================================= Step Time Energy fmax BFGS: 0 09:17:46 109.106047 97.517876 BFGS: 1 09:17:46 79.768224 79.127021 BFGS: 2 09:17:46 66.230120 89.898984 BFGS: 3 09:17:46 46.758813 78.067069 BFGS: 4 09:17:46 33.004300 71.583398 BFGS: 5 09:17:46 21.491920 65.961874 BFGS: 6 09:17:46 10.997986 60.101798 BFGS: 7 09:17:46 1.121699 53.694251 BFGS: 8 09:17:46 -8.141117 46.842299 BFGS: 9 09:17:46 -16.659243 39.813067 BFGS: 10 09:17:47 -24.276790 32.927108 BFGS: 11 09:17:47 -30.866709 26.476031 BFGS: 12 09:17:47 -36.361241 20.707714 BFGS: 13 09:17:47 -40.780017 15.779258 BFGS: 14 09:17:47 -44.227782 11.758656 BFGS: 15 09:17:47 -46.879644 8.631249 BFGS: 16 09:17:47 -48.950788 6.317667 BFGS: 17 09:17:47 -50.657092 4.702325 BFGS: 18 09:17:47 -52.181797 5.067294 BFGS: 19 09:17:47 -53.662982 5.732505 BFGS: 20 09:17:47 -55.186515 6.340906 BFGS: 21 09:17:47 -56.854238 7.346744 BFGS: 22 09:17:47 -58.795405 8.960011 BFGS: 23 09:17:47 -61.108416 10.594953 BFGS: 24 09:17:47 -63.622270 12.037566 BFGS: 25 09:17:47 -66.402326 13.164387 BFGS: 26 09:17:47 -69.332924 13.450829 BFGS: 27 09:17:47 -71.836929 11.432680 BFGS: 28 09:17:47 -72.733815 9.527947 BFGS: 29 09:17:47 -73.597815 9.674756 BFGS: 30 09:17:47 -74.025698 11.453496 BFGS: 31 09:17:47 -75.010042 11.041059 BFGS: 32 09:17:47 -75.971512 10.757403 BFGS: 33 09:17:47 -76.928006 10.647299 BFGS: 34 09:17:47 -77.900016 10.644778 BFGS: 35 09:17:47 -78.896785 10.694404 BFGS: 36 09:17:47 -79.922773 10.759760 BFGS: 37 09:17:47 -80.978803 10.826625 BFGS: 38 09:17:47 -82.065755 10.888494 BFGS: 39 09:17:47 -83.183256 10.938493 BFGS: 40 09:17:48 -84.329771 10.979932 BFGS: 41 09:17:48 -85.505784 11.025234 BFGS: 42 09:17:48 -86.707001 11.131841 BFGS: 43 09:17:48 -87.930774 11.185209 BFGS: 44 09:17:48 -89.167993 11.216959 BFGS: 45 09:17:48 -90.411270 11.217833 BFGS: 46 09:17:48 -91.657003 11.254192 BFGS: 47 09:17:48 -92.891010 11.193672 BFGS: 48 09:17:48 -94.098436 11.125738 BFGS: 49 09:17:48 -95.274534 11.038423 BFGS: 50 09:17:49 -96.411109 10.912801 BFGS: 51 09:17:49 -97.501804 10.751953 BFGS: 52 09:17:49 -98.544036 10.574499 BFGS: 53 09:17:49 -99.539110 10.376974 BFGS: 54 09:17:49 -100.494792 10.187095 BFGS: 55 09:17:49 -101.424540 10.016128 BFGS: 56 09:17:49 -102.344108 9.849768 BFGS: 57 09:17:49 -103.268179 9.704189 BFGS: 58 09:17:49 -104.200848 9.549788 BFGS: 59 09:17:49 -105.221162 9.532181 BFGS: 60 09:17:50 -106.368960 9.597872 BFGS: 61 09:17:50 -107.728693 9.831605 BFGS: 62 09:17:50 -109.291138 10.147424 BFGS: 63 09:17:50 -111.045591 10.493147 BFGS: 64 09:17:50 -112.885332 10.693699 BFGS: 65 09:17:50 -114.681569 10.556356 BFGS: 66 09:17:50 -116.160207 9.879284 BFGS: 67 09:17:50 -117.244912 8.765098 BFGS: 68 09:17:50 -117.874224 7.990614 BFGS: 69 09:17:50 -118.385309 7.536533 BFGS: 70 09:17:50 -119.153142 7.286192 BFGS: 71 09:17:51 -119.997897 6.968893 BFGS: 72 09:17:51 -120.755345 6.428833 BFGS: 73 09:17:51 -121.404855 5.436432 BFGS: 74 09:17:51 -121.901436 3.674946 BFGS: 75 09:17:51 -122.046551 3.984903 BFGS: 76 09:17:51 -122.129802 4.783869 BFGS: 77 09:17:51 -122.203253 5.324908 BFGS: 78 09:17:51 -122.278639 5.079626 BFGS: 79 09:17:51 -122.401148 5.409354 BFGS: 80 09:17:52 -122.654769 4.791127 BFGS: 81 09:17:52 -122.895416 4.234074 BFGS: 82 09:17:52 -123.116894 3.497721 BFGS: 83 09:17:52 -123.297342 2.691569 BFGS: 84 09:17:52 -123.412143 3.572275 BFGS: 85 09:17:52 -123.447187 4.055109 BFGS: 86 09:17:52 -123.471190 4.267182 BFGS: 87 09:17:52 -123.531052 4.568518 BFGS: 88 09:17:52 -123.666130 4.977633 BFGS: 89 09:17:53 -123.981083 5.627002 BFGS: 90 09:17:53 -124.285372 6.107213 BFGS: 91 09:17:53 -124.605837 6.577247 BFGS: 92 09:17:53 -124.986439 6.897844 BFGS: 93 09:17:53 -125.417152 7.195634 BFGS: 94 09:17:53 -125.880950 7.417912 BFGS: 95 09:17:53 -126.368915 7.619024 BFGS: 96 09:17:53 -126.871623 7.772638 BFGS: 97 09:17:53 -127.385360 7.925285 BFGS: 98 09:17:53 -127.900532 8.023708 BFGS: 99 09:17:53 -128.420048 8.083648 BFGS: 100 09:17:54 -128.938366 8.124300 BFGS: 101 09:17:54 -129.449602 8.108614 BFGS: 102 09:17:54 -129.954968 8.052696 BFGS: 103 09:17:54 -130.457291 7.944439 BFGS: 104 09:17:54 -130.950379 7.775005 BFGS: 105 09:17:54 -131.434090 7.533178 BFGS: 106 09:17:54 -131.896594 7.191305 BFGS: 107 09:17:54 -132.337191 6.740700 BFGS: 108 09:17:54 -132.751183 6.175927 BFGS: 109 09:17:54 -133.126755 5.484911 BFGS: 110 09:17:54 -133.460519 4.626486 BFGS: 111 09:17:54 -133.733519 3.601996 BFGS: 112 09:17:55 -133.934747 2.376981 BFGS: 113 09:17:55 -134.054902 1.169854 BFGS: 114 09:17:55 -134.091555 1.154906 BFGS: 115 09:17:55 -134.120969 0.971526 BFGS: 116 09:17:55 -134.191317 0.846864 BFGS: 117 09:17:55 -134.212001 0.451511 BFGS: 118 09:17:55 -134.216796 0.230308 BFGS: 119 09:17:55 -134.218089 0.031967 BFGS: 120 09:17:55 -134.218105 0.012864 BFGS: 121 09:17:55 -134.218108 0.001164 BFGS: 122 09:17:55 -134.218108 0.000223 BFGS: 123 09:17:56 -134.218108 0.000027 BFGS: 124 09:17:56 -134.218108 0.000006 BFGS: 125 09:17:56 -134.218108 0.000000 BFGS: 126 09:17:56 -134.218108 0.000000 Minimization converged after 126 steps. Maximum force component: 3.4821906851662947e-09 eV/Angstrom Maximum stress component: 1.6761457626941276e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] basis = [[6.66666667e-01 2.64575730e-11 7.21420638e-01] [1.00000000e+00 6.66666667e-01 5.47539715e-02] [3.33333333e-01 3.33333333e-01 3.88087305e-01] [2.64544653e-11 6.66666667e-01 2.78579362e-01] [6.66666667e-01 1.00000000e+00 9.45246029e-01] [3.33333333e-01 3.33333333e-01 6.11912695e-01] [6.66666667e-01 6.80321483e-17 3.33333333e-01] [1.00000000e+00 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.33333333e-01 4.44089210e-16]] cellpar = Cell([[3.763839135245691, -1.9245457727003643e-17, 9.068180360806536e-37], [-1.8819195676228455, 3.2595803068808236, -4.5099794565070365e-36], [1.5086162690199186e-36, 4.617358362733014e-36, 5.805391725434892]]) forces = [[ 1.99093368e-10 -3.17692741e-09 -2.52237142e-09] [ 2.65175316e-09 1.76088362e-09 -2.52237142e-09] [-2.85084652e-09 1.41604379e-09 -2.52237142e-09] [-2.85084652e-09 -1.41604379e-09 2.52237142e-09] [ 1.99093368e-10 3.17692741e-09 2.52237142e-09] [ 2.65175316e-09 -1.76088362e-09 2.52237142e-09] [ 3.48219069e-09 -1.78190321e-26 8.38960754e-46] [-1.74109534e-09 3.01566559e-09 -3.05309771e-30] [-1.74109534e-09 -3.01566559e-09 -3.05309771e-30]] stress = [ 3.97370631e-11 3.97370631e-11 1.67614576e-10 -5.55835083e-32 -5.04904961e-46 -1.19921713e-26] energy per atom = -14.913123096106741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP9_152_c_a, while relaxed is A2B_hR3_166_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.