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 11:28:52 109.106047 97.5179 BFGS: 1 11:28:52 79.768224 79.1270 BFGS: 2 11:28:52 66.230120 89.8990 BFGS: 3 11:28:52 46.758813 78.0671 BFGS: 4 11:28:52 33.004300 71.5834 BFGS: 5 11:28:52 21.491920 65.9619 BFGS: 6 11:28:52 10.997986 60.1018 BFGS: 7 11:28:52 1.121699 53.6943 BFGS: 8 11:28:52 -8.141117 46.8423 BFGS: 9 11:28:52 -16.659243 39.8131 BFGS: 10 11:28:52 -24.276790 32.9271 BFGS: 11 11:28:52 -30.866709 26.4760 BFGS: 12 11:28:52 -36.361241 20.7077 BFGS: 13 11:28:52 -40.780017 15.7793 BFGS: 14 11:28:52 -44.227782 11.7587 BFGS: 15 11:28:52 -46.879644 8.6312 BFGS: 16 11:28:52 -48.950788 6.3177 BFGS: 17 11:28:52 -50.657092 4.7023 BFGS: 18 11:28:52 -52.181797 5.0673 BFGS: 19 11:28:52 -53.662982 5.7325 BFGS: 20 11:28:52 -55.186515 6.3409 BFGS: 21 11:28:52 -56.854238 7.3467 BFGS: 22 11:28:52 -58.795405 8.9600 BFGS: 23 11:28:52 -61.108416 10.5950 BFGS: 24 11:28:52 -63.622270 12.0376 BFGS: 25 11:28:52 -66.402326 13.1644 BFGS: 26 11:28:52 -69.332924 13.4508 BFGS: 27 11:28:52 -71.836929 11.4327 BFGS: 28 11:28:52 -72.733815 9.5279 BFGS: 29 11:28:52 -73.597815 9.6748 BFGS: 30 11:28:52 -74.025698 11.4535 BFGS: 31 11:28:52 -75.010042 11.0411 BFGS: 32 11:28:52 -75.971512 10.7574 BFGS: 33 11:28:52 -76.928006 10.6473 BFGS: 34 11:28:52 -77.900016 10.6448 BFGS: 35 11:28:52 -78.896785 10.6944 BFGS: 36 11:28:52 -79.922773 10.7598 BFGS: 37 11:28:52 -80.978803 10.8266 BFGS: 38 11:28:52 -82.065755 10.8885 BFGS: 39 11:28:52 -83.183256 10.9385 BFGS: 40 11:28:52 -84.329771 10.9799 BFGS: 41 11:28:52 -85.505784 11.0252 BFGS: 42 11:28:52 -86.707001 11.1318 BFGS: 43 11:28:53 -87.930774 11.1852 BFGS: 44 11:28:53 -89.167993 11.2170 BFGS: 45 11:28:53 -90.411270 11.2178 BFGS: 46 11:28:53 -91.657003 11.2542 BFGS: 47 11:28:53 -92.891010 11.1937 BFGS: 48 11:28:53 -94.098436 11.1257 BFGS: 49 11:28:53 -95.274534 11.0384 BFGS: 50 11:28:53 -96.411109 10.9128 BFGS: 51 11:28:53 -97.501804 10.7520 BFGS: 52 11:28:53 -98.544036 10.5745 BFGS: 53 11:28:53 -99.539110 10.3770 BFGS: 54 11:28:53 -100.494792 10.1871 BFGS: 55 11:28:54 -101.424540 10.0161 BFGS: 56 11:28:54 -102.344108 9.8498 BFGS: 57 11:28:54 -103.268179 9.7042 BFGS: 58 11:28:54 -104.200848 9.5498 BFGS: 59 11:28:54 -105.221162 9.5322 BFGS: 60 11:28:54 -106.368960 9.5979 BFGS: 61 11:28:54 -107.728693 9.8316 BFGS: 62 11:28:54 -109.291138 10.1474 BFGS: 63 11:28:54 -111.045591 10.4931 BFGS: 64 11:28:55 -112.885332 10.6937 BFGS: 65 11:28:55 -114.681569 10.5564 BFGS: 66 11:28:55 -116.160207 9.8793 BFGS: 67 11:28:55 -117.244912 8.7651 BFGS: 68 11:28:55 -117.874224 7.9906 BFGS: 69 11:28:55 -118.385309 7.5365 BFGS: 70 11:28:56 -119.153142 7.2862 BFGS: 71 11:28:56 -119.997897 6.9689 BFGS: 72 11:28:56 -120.755345 6.4288 BFGS: 73 11:28:56 -121.404855 5.4364 BFGS: 74 11:28:56 -121.901436 3.6749 BFGS: 75 11:28:56 -122.046551 3.9849 BFGS: 76 11:28:56 -122.129802 4.7839 BFGS: 77 11:28:56 -122.203253 5.3249 BFGS: 78 11:28:56 -122.278639 5.0796 BFGS: 79 11:28:56 -122.401148 5.4094 BFGS: 80 11:28:56 -122.654769 4.7911 BFGS: 81 11:28:56 -122.895416 4.2341 BFGS: 82 11:28:56 -123.116894 3.4977 BFGS: 83 11:28:56 -123.297342 2.6916 BFGS: 84 11:28:56 -123.412143 3.5723 BFGS: 85 11:28:56 -123.447187 4.0551 BFGS: 86 11:28:56 -123.471190 4.2672 BFGS: 87 11:28:56 -123.531052 4.5685 BFGS: 88 11:28:57 -123.666130 4.9776 BFGS: 89 11:28:57 -123.981083 5.6270 BFGS: 90 11:28:57 -124.285372 6.1072 BFGS: 91 11:28:57 -124.605837 6.5772 BFGS: 92 11:28:57 -124.986439 6.8978 BFGS: 93 11:28:57 -125.417152 7.1956 BFGS: 94 11:28:57 -125.880950 7.4179 BFGS: 95 11:28:57 -126.368915 7.6190 BFGS: 96 11:28:57 -126.871623 7.7726 BFGS: 97 11:28:57 -127.385360 7.9253 BFGS: 98 11:28:57 -127.900532 8.0237 BFGS: 99 11:28:57 -128.420048 8.0836 BFGS: 100 11:28:57 -128.938366 8.1243 BFGS: 101 11:28:57 -129.449602 8.1086 BFGS: 102 11:28:58 -129.954968 8.0527 BFGS: 103 11:28:58 -130.457291 7.9444 BFGS: 104 11:28:58 -130.950379 7.7750 BFGS: 105 11:28:58 -131.434090 7.5332 BFGS: 106 11:28:58 -131.896594 7.1913 BFGS: 107 11:28:58 -132.337191 6.7407 BFGS: 108 11:28:58 -132.751183 6.1759 BFGS: 109 11:28:58 -133.126755 5.4849 BFGS: 110 11:28:58 -133.460519 4.6265 BFGS: 111 11:28:58 -133.733519 3.6020 BFGS: 112 11:28:58 -133.934747 2.3770 BFGS: 113 11:28:58 -134.054902 1.1699 BFGS: 114 11:28:59 -134.091555 1.1549 BFGS: 115 11:28:59 -134.120969 0.9715 BFGS: 116 11:28:59 -134.191317 0.8469 BFGS: 117 11:28:59 -134.212001 0.4515 BFGS: 118 11:28:59 -134.216796 0.2303 BFGS: 119 11:28:59 -134.218089 0.0320 BFGS: 120 11:28:59 -134.218105 0.0129 BFGS: 121 11:28:59 -134.218108 0.0012 BFGS: 122 11:28:59 -134.218108 0.0002 BFGS: 123 11:29:00 -134.218108 0.0000 BFGS: 124 11:29:00 -134.218108 0.0000 BFGS: 125 11:29:00 -134.218108 0.0000 BFGS: 126 11:29:00 -134.218108 0.0000 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.