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 14:36:49 109.106047 97.517876 BFGS: 1 14:36:49 79.768224 79.127021 BFGS: 2 14:36:49 66.230120 89.898984 BFGS: 3 14:36:49 46.758813 78.067069 BFGS: 4 14:36:49 33.004300 71.583398 BFGS: 5 14:36:49 21.491920 65.961874 BFGS: 6 14:36:49 10.997986 60.101798 BFGS: 7 14:36:49 1.121699 53.694251 BFGS: 8 14:36:49 -8.141117 46.842299 BFGS: 9 14:36:49 -16.659243 39.813067 BFGS: 10 14:36:49 -24.276790 32.927108 BFGS: 11 14:36:49 -30.866709 26.476031 BFGS: 12 14:36:49 -36.361241 20.707714 BFGS: 13 14:36:49 -40.780017 15.779258 BFGS: 14 14:36:49 -44.227782 11.758656 BFGS: 15 14:36:49 -46.879644 8.631249 BFGS: 16 14:36:49 -48.950788 6.317667 BFGS: 17 14:36:49 -50.657092 4.702325 BFGS: 18 14:36:49 -52.181797 5.067294 BFGS: 19 14:36:49 -53.662982 5.732505 BFGS: 20 14:36:49 -55.186515 6.340906 BFGS: 21 14:36:49 -56.854238 7.346744 BFGS: 22 14:36:49 -58.795405 8.960011 BFGS: 23 14:36:49 -61.108416 10.594953 BFGS: 24 14:36:49 -63.622270 12.037566 BFGS: 25 14:36:49 -66.402326 13.164387 BFGS: 26 14:36:49 -69.332924 13.450829 BFGS: 27 14:36:49 -71.836929 11.432680 BFGS: 28 14:36:49 -72.733815 9.527947 BFGS: 29 14:36:49 -73.597815 9.674756 BFGS: 30 14:36:49 -74.025698 11.453496 BFGS: 31 14:36:49 -75.010042 11.041059 BFGS: 32 14:36:49 -75.971512 10.757403 BFGS: 33 14:36:49 -76.928006 10.647299 BFGS: 34 14:36:49 -77.900016 10.644778 BFGS: 35 14:36:49 -78.896785 10.694404 BFGS: 36 14:36:49 -79.922773 10.759760 BFGS: 37 14:36:49 -80.978803 10.826625 BFGS: 38 14:36:49 -82.065755 10.888494 BFGS: 39 14:36:49 -83.183256 10.938493 BFGS: 40 14:36:49 -84.329771 10.979932 BFGS: 41 14:36:49 -85.505784 11.025234 BFGS: 42 14:36:49 -86.707001 11.131841 BFGS: 43 14:36:50 -87.930774 11.185209 BFGS: 44 14:36:50 -89.167993 11.216959 BFGS: 45 14:36:50 -90.411270 11.217833 BFGS: 46 14:36:50 -91.657003 11.254192 BFGS: 47 14:36:50 -92.891010 11.193672 BFGS: 48 14:36:50 -94.098436 11.125738 BFGS: 49 14:36:50 -95.274534 11.038423 BFGS: 50 14:36:50 -96.411109 10.912801 BFGS: 51 14:36:50 -97.501804 10.751953 BFGS: 52 14:36:50 -98.544036 10.574499 BFGS: 53 14:36:50 -99.539110 10.376974 BFGS: 54 14:36:50 -100.494792 10.187095 BFGS: 55 14:36:50 -101.424540 10.016128 BFGS: 56 14:36:50 -102.344108 9.849768 BFGS: 57 14:36:50 -103.268179 9.704189 BFGS: 58 14:36:50 -104.200848 9.549788 BFGS: 59 14:36:50 -105.221162 9.532181 BFGS: 60 14:36:50 -106.368960 9.597872 BFGS: 61 14:36:51 -107.728693 9.831605 BFGS: 62 14:36:51 -109.291138 10.147424 BFGS: 63 14:36:51 -111.045591 10.493147 BFGS: 64 14:36:51 -112.885332 10.693699 BFGS: 65 14:36:51 -114.681569 10.556355 BFGS: 66 14:36:51 -116.160207 9.879284 BFGS: 67 14:36:51 -117.244912 8.765098 BFGS: 68 14:36:51 -117.874224 7.990615 BFGS: 69 14:36:51 -118.385309 7.536533 BFGS: 70 14:36:51 -119.153142 7.286192 BFGS: 71 14:36:51 -119.997897 6.968893 BFGS: 72 14:36:51 -120.755345 6.428833 BFGS: 73 14:36:51 -121.404855 5.436432 BFGS: 74 14:36:51 -121.901436 3.674946 BFGS: 75 14:36:51 -122.046551 3.984903 BFGS: 76 14:36:51 -122.129802 4.783869 BFGS: 77 14:36:51 -122.203253 5.324908 BFGS: 78 14:36:51 -122.278639 5.079626 BFGS: 79 14:36:51 -122.401148 5.409354 BFGS: 80 14:36:52 -122.654769 4.791127 BFGS: 81 14:36:52 -122.895416 4.234074 BFGS: 82 14:36:52 -123.116894 3.497721 BFGS: 83 14:36:52 -123.297342 2.691569 BFGS: 84 14:36:52 -123.412143 3.572275 BFGS: 85 14:36:52 -123.447187 4.055109 BFGS: 86 14:36:52 -123.471190 4.267182 BFGS: 87 14:36:52 -123.531052 4.568518 BFGS: 88 14:36:52 -123.666130 4.977633 BFGS: 89 14:36:52 -123.981084 5.627002 BFGS: 90 14:36:52 -124.285372 6.107213 BFGS: 91 14:36:52 -124.605837 6.577248 BFGS: 92 14:36:52 -124.986439 6.897846 BFGS: 93 14:36:52 -125.417152 7.195635 BFGS: 94 14:36:52 -125.880951 7.417913 BFGS: 95 14:36:52 -126.368915 7.619026 BFGS: 96 14:36:52 -126.871623 7.772640 BFGS: 97 14:36:52 -127.385360 7.925287 BFGS: 98 14:36:53 -127.900532 8.023710 BFGS: 99 14:36:53 -128.420048 8.083651 BFGS: 100 14:36:53 -128.938366 8.124302 BFGS: 101 14:36:53 -129.449602 8.108616 BFGS: 102 14:36:53 -129.954969 8.052698 BFGS: 103 14:36:53 -130.457291 7.944441 BFGS: 104 14:36:53 -130.950379 7.775008 BFGS: 105 14:36:53 -131.434090 7.533180 BFGS: 106 14:36:53 -131.896594 7.191307 BFGS: 107 14:36:53 -132.337191 6.740701 BFGS: 108 14:36:53 -132.751183 6.175928 BFGS: 109 14:36:53 -133.126755 5.484912 BFGS: 110 14:36:53 -133.460518 4.626487 BFGS: 111 14:36:53 -133.733519 3.601997 BFGS: 112 14:36:53 -133.934746 2.376982 BFGS: 113 14:36:54 -134.054901 1.169856 BFGS: 114 14:36:54 -134.091555 1.154907 BFGS: 115 14:36:54 -134.120969 0.971528 BFGS: 116 14:36:54 -134.191316 0.846862 BFGS: 117 14:36:54 -134.212001 0.451508 BFGS: 118 14:36:54 -134.216796 0.230315 BFGS: 119 14:36:54 -134.218089 0.031966 BFGS: 120 14:36:54 -134.218105 0.012864 BFGS: 121 14:36:54 -134.218108 0.001164 BFGS: 122 14:36:54 -134.218108 0.000223 BFGS: 123 14:36:54 -134.218108 0.000027 BFGS: 124 14:36:54 -134.218108 0.000006 BFGS: 125 14:36:54 -134.218108 0.000000 BFGS: 126 14:36:54 -134.218108 0.000000 Minimization converged after 126 steps. Maximum force component: 3.483431923904493e-09 eV/Angstrom Maximum stress component: 1.6752593657448187e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] basis = [[6.66666667e-01 2.64574067e-11 7.21420638e-01] [1.00000000e+00 6.66666667e-01 5.47539715e-02] [3.33333333e-01 3.33333333e-01 3.88087305e-01] [2.64558812e-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([[3.763839135245697, 2.863502360086326e-17, 1.013282889209133e-36], [-1.8819195676228484, 3.25958030688082, 2.4985295522913084e-36], [1.7862749174199607e-36, -6.996359250339517e-36, 5.80539172543488]]) forces = [[ 1.99465708e-10 -3.17722964e-09 -2.52314406e-09] [ 2.65182873e-09 1.76135719e-09 -2.52314406e-09] [-2.85129444e-09 1.41587245e-09 -2.52314406e-09] [-2.85129444e-09 -1.41587245e-09 2.52314406e-09] [ 1.99465708e-10 3.17722964e-09 2.52314406e-09] [ 2.65182873e-09 -1.76135719e-09 2.52314406e-09] [ 3.48343192e-09 2.65154191e-26 9.37792992e-46] [-1.74171596e-09 3.01674054e-09 2.31238831e-45] [-1.74171596e-09 -3.01674054e-09 -6.10619543e-30]] stress = [ 3.97384507e-11 3.97384507e-11 1.67525937e-10 -1.44962268e-45 -5.22578366e-46 -7.15075750e-27] 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.