element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_hR10_167_e_c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1788223', '2.8147625', '0.3506752', '0.55220751'] Parameter values for parameter set 1: ['5.3006375', '2.578478', '0.34228728', '0.56525194'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.69779249 0. 0.25 ] [0. 0. 0.8506752 ]] spacegroup = 167 cell = [[5.1788, 0, 0], [-2.5894, 4.4849723611189, 0], [0, 0, 14.5772]] ========================================= Step Time Energy fmax BFGS: 0 17:00:49 -244.781300 19.2288 BFGS: 1 17:00:50 -250.180517 17.0601 BFGS: 2 17:00:50 -254.204435 15.9536 BFGS: 3 17:00:51 -258.232013 14.9290 BFGS: 4 17:00:52 -262.405124 13.8466 BFGS: 5 17:00:52 -266.924210 12.6532 BFGS: 6 17:00:53 -272.000781 11.2760 BFGS: 7 17:00:53 -277.501784 9.7011 BFGS: 8 17:00:53 -282.396475 8.4358 BFGS: 9 17:00:53 -286.463164 8.6480 BFGS: 10 17:00:53 -289.882454 8.6854 BFGS: 11 17:00:53 -292.910055 8.5898 BFGS: 12 17:00:53 -295.733835 8.3968 BFGS: 13 17:00:54 -298.459383 8.1338 BFGS: 14 17:00:54 -301.126757 7.8258 BFGS: 15 17:00:55 -303.774530 7.4694 BFGS: 16 17:00:55 -306.416768 7.0719 BFGS: 17 17:00:56 -309.050913 6.6321 BFGS: 18 17:00:56 -311.705827 6.1356 BFGS: 19 17:00:57 -314.390847 5.5778 BFGS: 20 17:00:58 -317.121074 5.4777 BFGS: 21 17:00:58 -319.910241 6.7894 BFGS: 22 17:01:00 -322.777794 8.1309 BFGS: 23 17:01:00 -325.705154 9.4476 BFGS: 24 17:01:02 -329.495972 10.7060 BFGS: 25 17:01:03 -332.356969 11.7273 BFGS: 26 17:01:05 -335.490452 12.6086 BFGS: 27 17:01:06 -340.062447 13.5408 BFGS: 28 17:01:07 -346.427606 14.3630 BFGS: 29 17:01:08 -355.384225 15.2833 BFGS: 30 17:01:09 -366.371631 14.6194 BFGS: 31 17:01:10 -372.252302 11.0639 BFGS: 32 17:01:12 -373.112337 11.8662 BFGS: 33 17:01:14 -374.137354 12.4951 BFGS: 34 17:01:15 -375.018454 12.8730 BFGS: 35 17:01:15 -375.880896 13.1373 BFGS: 36 17:01:16 -376.753128 13.3328 BFGS: 37 17:01:18 -377.640368 13.4830 BFGS: 38 17:01:19 -378.542796 13.6039 BFGS: 39 17:01:19 -379.459039 13.7026 BFGS: 40 17:01:20 -380.387525 13.7837 BFGS: 41 17:01:20 -381.326802 13.8502 BFGS: 42 17:01:21 -382.275616 13.9042 BFGS: 43 17:01:22 -383.233107 13.9546 BFGS: 44 17:01:23 -384.198097 13.9875 BFGS: 45 17:01:24 -385.169856 14.0110 BFGS: 46 17:01:25 -386.147731 14.0258 BFGS: 47 17:01:26 -387.131160 14.0322 BFGS: 48 17:01:28 -388.119652 14.0306 BFGS: 49 17:01:29 -389.112774 14.0212 BFGS: 50 17:01:30 -390.110140 14.0041 BFGS: 51 17:01:32 -391.111405 13.9795 BFGS: 52 17:01:33 -392.116695 13.9583 BFGS: 53 17:01:34 -393.125128 13.9190 BFGS: 54 17:01:35 -394.136606 13.8722 BFGS: 55 17:01:36 -395.150935 13.8228 BFGS: 56 17:01:37 -396.168649 13.7607 BFGS: 57 17:01:38 -397.188702 13.7899 BFGS: 58 17:01:39 -398.211294 13.9018 BFGS: 59 17:01:39 -399.235876 14.0097 BFGS: 60 17:01:40 -400.262395 14.1135 BFGS: 61 17:01:41 -401.290758 14.2134 BFGS: 62 17:01:42 -402.320895 14.3108 BFGS: 63 17:01:43 -403.353376 14.4031 BFGS: 64 17:01:44 -404.387508 14.4913 BFGS: 65 17:01:45 -405.423197 14.5751 BFGS: 66 17:01:46 -406.460385 14.6545 BFGS: 67 17:01:48 -407.499030 14.7291 BFGS: 68 17:01:50 -408.539096 14.7986 BFGS: 69 17:01:52 -409.580552 14.8624 BFGS: 70 17:01:53 -410.623362 14.9200 BFGS: 71 17:01:54 -411.667485 14.9706 BFGS: 72 17:01:56 -412.712864 15.0134 BFGS: 73 17:01:57 -413.759993 15.0494 BFGS: 74 17:01:58 -414.807907 15.0745 BFGS: 75 17:01:58 -415.857340 15.0901 BFGS: 76 17:01:58 -416.906824 15.0923 BFGS: 77 17:01:59 -417.956807 15.0806 BFGS: 78 17:02:01 -419.006956 15.0531 BFGS: 79 17:02:01 -420.056832 15.0079 BFGS: 80 17:02:02 -421.105873 14.9426 BFGS: 81 17:02:03 -422.153370 14.8547 BFGS: 82 17:02:05 -423.198437 14.7413 BFGS: 83 17:02:06 -424.239976 14.5992 BFGS: 84 17:02:07 -425.277233 14.4248 BFGS: 85 17:02:08 -426.307618 14.2145 BFGS: 86 17:02:09 -427.329507 13.9635 BFGS: 87 17:02:11 -428.340524 13.6666 BFGS: 88 17:02:11 -429.337804 13.3179 BFGS: 89 17:02:12 -430.318044 12.9110 BFGS: 90 17:02:13 -431.277895 12.4377 BFGS: 91 17:02:15 -432.212156 11.8907 BFGS: 92 17:02:16 -433.114512 11.2627 BFGS: 93 17:02:17 -433.979497 10.5425 BFGS: 94 17:02:18 -434.797029 9.7133 BFGS: 95 17:02:20 -435.559115 8.7595 BFGS: 96 17:02:22 -436.254544 7.6593 BFGS: 97 17:02:23 -436.869734 6.3836 BFGS: 98 17:02:25 -437.387236 4.8842 BFGS: 99 17:02:25 -437.744804 3.3371 BFGS: 100 17:02:26 -437.949709 1.9233 BFGS: 101 17:02:27 -438.052617 1.4607 BFGS: 102 17:02:28 -438.107004 1.0880 BFGS: 103 17:02:29 -438.153114 0.9659 BFGS: 104 17:02:30 -438.201753 1.3386 BFGS: 105 17:02:31 -438.251858 1.5220 BFGS: 106 17:02:32 -438.300073 1.5410 BFGS: 107 17:02:34 -438.342567 1.4034 BFGS: 108 17:02:35 -438.374223 1.1098 BFGS: 109 17:02:35 -438.390882 0.5777 BFGS: 110 17:02:36 -438.393551 0.3662 BFGS: 111 17:02:37 -438.396946 0.1025 BFGS: 112 17:02:37 -438.397739 0.0633 BFGS: 113 17:02:40 -438.398198 0.0328 BFGS: 114 17:02:41 -438.398231 0.0081 BFGS: 115 17:02:42 -438.398233 0.0011 BFGS: 116 17:02:43 -438.398233 0.0000 BFGS: 117 17:02:44 -438.398233 0.0000 BFGS: 118 17:02:45 -438.398233 0.0000 BFGS: 119 17:02:46 -438.398233 0.0000 Minimization converged after 119 steps. Maximum force component: 1.813635469879621e-09 eV/Angstrom Maximum stress component: 1.8101739793986544e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[8.44270486e-01 2.92249490e-32 2.50000000e-01] [1.00000000e+00 8.44270486e-01 2.50000000e-01] [1.55729514e-01 1.55729514e-01 2.50000000e-01] [5.10937153e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.77603820e-01 5.83333333e-01] [8.22396180e-01 4.89062847e-01 5.83333333e-01] [1.77603820e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 5.10937153e-01 9.16666667e-01] [4.89062847e-01 8.22396180e-01 9.16666667e-01] [1.55729514e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 1.55729514e-01 7.50000000e-01] [8.44270486e-01 8.44270486e-01 7.50000000e-01] [8.22396180e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 4.89062847e-01 8.33333333e-02] [5.10937153e-01 1.77603820e-01 8.33333333e-02] [4.89062847e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.22396180e-01 4.16666667e-01] [1.77603820e-01 5.10937153e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 8.93835990e-01] [1.00000000e+00 1.00000000e+00 6.06164010e-01] [6.66666667e-01 3.33333333e-01 2.27169323e-01] [6.66666667e-01 3.33333333e-01 9.39497344e-01] [3.33333333e-01 6.66666667e-01 5.60502656e-01] [3.33333333e-01 6.66666667e-01 2.72830677e-01] [1.00000000e+00 1.99371441e-17 1.06164010e-01] [1.00000000e+00 2.95714342e-17 3.93835990e-01] [6.66666667e-01 3.33333333e-01 4.39497344e-01] [6.66666667e-01 3.33333333e-01 7.27169323e-01] [3.33333333e-01 6.66666667e-01 7.72830677e-01] [3.33333333e-01 6.66666667e-01 6.05026565e-02]] cellpar = Cell([[4.870079664002355, 6.539813579481681e-17, -1.8102572172111524e-17], [-2.4350398320011775, 4.217612707480033, -2.0390834381967328e-17], [-6.123263033706285e-17, 7.136820713097819e-16, 14.383735821744128]]) forces = [[-1.81363547e-09 -2.43574623e-26 6.74650706e-27] [ 9.06817735e-10 -1.57065439e-09 7.58227450e-27] [ 9.06817735e-10 1.57065439e-09 -1.43111310e-26] [-1.81363547e-09 -2.43545048e-26 6.74650706e-27] [ 9.06817735e-10 -1.57065439e-09 7.60875029e-27] [ 9.06817735e-10 1.57065439e-09 -1.43502143e-26] [-1.81363547e-09 -2.43515474e-26 6.70364150e-27] [ 9.06817735e-10 -1.57065439e-09 7.57597074e-27] [ 9.06817735e-10 1.57065439e-09 -1.43174348e-26] [ 1.81363547e-09 2.43604197e-26 -6.74650706e-27] [-9.06817735e-10 1.57065439e-09 -7.60875029e-27] [-9.06817735e-10 -1.57065439e-09 1.43300423e-26] [ 1.81363547e-09 2.43515474e-26 -6.74650706e-27] [-9.06817735e-10 1.57065439e-09 -7.56336322e-27] [-9.06817735e-10 -1.57065439e-09 1.43905584e-26] [ 1.81363547e-09 2.43559836e-26 -6.74114886e-27] [-9.06817735e-10 1.57065439e-09 -7.61127179e-27] [-9.06817735e-10 -1.57065439e-09 1.43522631e-26] [ 6.61844398e-27 -7.71282393e-26 -1.55449259e-09] [-6.61972459e-27 7.71334148e-26 1.55449259e-09] [ 6.62228580e-27 -7.71289787e-26 -1.55449259e-09] [-6.61665647e-27 7.71252819e-26 1.55449259e-09] [ 6.62100519e-27 -7.71297181e-26 -1.55449259e-09] [-6.61929772e-27 7.71326755e-26 1.55449259e-09] [-6.61278798e-27 7.71293484e-26 1.55449259e-09] [ 6.61844398e-27 -7.71282393e-26 -1.55449259e-09] [-6.61502904e-27 7.71282393e-26 1.55449259e-09] [ 6.61887085e-27 -7.71260213e-26 -1.55449259e-09] [-6.61417530e-27 7.71297181e-26 1.55449259e-09] [ 6.61929772e-27 -7.71267606e-26 -1.55449259e-09]] stress = [ 7.49526335e-11 7.49526335e-11 1.81017398e-10 3.42339409e-25 1.20432333e-25 -1.83172456e-26] energy per atom = -14.61327442889016 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.68474806 0. 0.25 ] [0. 0. 0.84228728]] spacegroup = 167 cell = [[5.3006, 0, 0], [-2.6503, 4.5904542552998, 0], [0, 0, 13.6676]] ========================================= Step Time Energy fmax BFGS: 0 17:03:00 -180.289182 78.4431 BFGS: 1 17:03:02 -214.193472 32.2156 BFGS: 2 17:03:02 -223.779363 30.0052 BFGS: 3 17:03:03 -229.890435 27.3114 BFGS: 4 17:03:04 -234.708306 25.3824 BFGS: 5 17:03:04 -238.864986 23.8442 BFGS: 6 17:03:05 -242.595126 22.5344 BFGS: 7 17:03:05 -246.016851 21.3731 BFGS: 8 17:03:06 -249.196094 20.3208 BFGS: 9 17:03:07 -252.175538 19.3549 BFGS: 10 17:03:07 -254.976857 18.4679 BFGS: 11 17:03:08 -257.629740 17.6325 BFGS: 12 17:03:10 -260.150627 16.8473 BFGS: 13 17:03:11 -262.553086 16.1080 BFGS: 14 17:03:13 -264.849123 15.4107 BFGS: 15 17:03:15 -267.047364 14.7545 BFGS: 16 17:03:17 -269.159331 14.1360 BFGS: 17 17:03:18 -271.194099 13.5535 BFGS: 18 17:03:20 -273.160448 13.0060 BFGS: 19 17:03:22 -275.067031 12.4925 BFGS: 20 17:03:24 -276.922520 12.0125 BFGS: 21 17:03:27 -278.736471 11.5637 BFGS: 22 17:03:30 -280.514121 11.1522 BFGS: 23 17:03:32 -282.268716 10.7713 BFGS: 24 17:03:33 -284.007452 10.4240 BFGS: 25 17:03:34 -285.743724 10.1095 BFGS: 26 17:03:35 -287.379391 9.8423 BFGS: 27 17:03:36 -288.869287 9.6244 BFGS: 28 17:03:38 -290.245853 9.4448 BFGS: 29 17:03:38 -291.533525 9.2960 BFGS: 30 17:03:39 -292.751042 9.1719 BFGS: 31 17:03:40 -293.912982 9.0679 BFGS: 32 17:03:42 -295.030819 8.9802 BFGS: 33 17:03:42 -296.113658 8.9056 BFGS: 34 17:03:43 -297.168920 8.8436 BFGS: 35 17:03:44 -298.202616 8.7867 BFGS: 36 17:03:45 -299.218991 8.7353 BFGS: 37 17:03:46 -300.221776 8.6873 BFGS: 38 17:03:46 -301.214546 8.6405 BFGS: 39 17:03:47 -302.198858 8.5978 BFGS: 40 17:03:48 -303.177297 8.5515 BFGS: 41 17:03:49 -304.150879 8.4985 BFGS: 42 17:03:50 -305.120453 8.4368 BFGS: 43 17:03:51 -306.087011 8.3697 BFGS: 44 17:03:52 -307.049448 8.2876 BFGS: 45 17:03:54 -308.009072 8.1899 BFGS: 46 17:03:55 -308.966055 8.0772 BFGS: 47 17:03:56 -309.919206 7.9407 BFGS: 48 17:03:58 -310.868509 7.7784 BFGS: 49 17:03:59 -311.813120 7.5853 BFGS: 50 17:04:00 -312.752120 7.3553 BFGS: 51 17:04:01 -313.683824 7.0874 BFGS: 52 17:04:02 -314.607113 6.7648 BFGS: 53 17:04:04 -315.519596 6.3691 BFGS: 54 17:04:05 -316.419009 5.8872 BFGS: 55 17:04:06 -317.302810 5.2822 BFGS: 56 17:04:07 -318.166677 4.5110 BFGS: 57 17:04:08 -319.007747 4.0596 BFGS: 58 17:04:09 -319.826858 4.5210 BFGS: 59 17:04:11 -320.456604 4.9775 BFGS: 60 17:04:12 -320.876182 5.2448 BFGS: 61 17:04:13 -321.298617 5.4285 BFGS: 62 17:04:15 -321.747156 5.5825 BFGS: 63 17:04:16 -322.216274 5.7270 BFGS: 64 17:04:17 -322.698049 5.8699 BFGS: 65 17:04:18 -323.185488 6.0146 BFGS: 66 17:04:20 -323.675679 6.1655 BFGS: 67 17:04:21 -324.166595 6.3154 BFGS: 68 17:04:22 -324.657813 6.8476 BFGS: 69 17:04:24 -325.148467 7.6322 BFGS: 70 17:04:25 -325.638530 8.4613 BFGS: 71 17:04:25 -326.127089 9.3346 BFGS: 72 17:04:26 -326.614630 10.2528 BFGS: 73 17:04:28 -327.099913 11.2183 BFGS: 74 17:04:30 -327.582513 12.2321 BFGS: 75 17:04:31 -328.063206 13.2926 BFGS: 76 17:04:32 -328.541717 14.4117 BFGS: 77 17:04:34 -329.017264 15.5843 BFGS: 78 17:04:35 -329.489749 16.8112 BFGS: 79 17:04:38 -329.959065 18.0945 BFGS: 80 17:04:39 -330.424973 19.4360 BFGS: 81 17:04:40 -330.887598 20.8378 BFGS: 82 17:04:43 -331.347199 22.3021 BFGS: 83 17:04:44 -331.804542 23.8317 BFGS: 84 17:04:46 -332.259681 25.4284 BFGS: 85 17:04:47 -332.712887 27.0954 BFGS: 86 17:04:48 -333.164888 28.8357 BFGS: 87 17:04:50 -333.615935 30.6493 BFGS: 88 17:04:52 -334.066653 32.5394 BFGS: 89 17:04:54 -334.517624 34.5075 BFGS: 90 17:04:55 -334.969439 36.5541 BFGS: 91 17:04:56 -335.422685 38.6783 BFGS: 92 17:04:58 -335.877960 40.8773 BFGS: 93 17:05:00 -336.335891 43.1450 BFGS: 94 17:05:01 -336.797187 45.4718 BFGS: 95 17:05:02 -337.262711 47.8430 BFGS: 96 17:05:03 -337.733594 50.2385 BFGS: 97 17:05:04 -338.211347 52.6320 BFGS: 98 17:05:05 -338.698235 54.9922 BFGS: 99 17:05:06 -339.196278 57.2888 BFGS: 100 17:05:07 -339.708561 59.4813 BFGS: 101 17:05:08 -340.238149 61.5382 BFGS: 102 17:05:10 -340.787906 63.4355 BFGS: 103 17:05:10 -341.360483 65.1606 BFGS: 104 17:05:11 -341.956179 66.7175 BFGS: 105 17:05:13 -342.577096 68.1013 BFGS: 106 17:05:14 -343.223494 69.3271 BFGS: 107 17:05:15 -343.895405 70.4133 BFGS: 108 17:05:16 -344.592942 71.3782 BFGS: 109 17:05:18 -345.316516 72.2370 BFGS: 110 17:05:20 -346.066932 73.0014 BFGS: 111 17:05:21 -346.845375 73.6788 BFGS: 112 17:05:22 -347.653343 74.2738 BFGS: 113 17:05:24 -348.492567 74.7883 BFGS: 114 17:05:26 -349.364951 75.2232 BFGS: 115 17:05:27 -350.272544 75.5780 BFGS: 116 17:05:29 -351.217530 75.8519 BFGS: 117 17:05:31 -352.202534 76.0435 BFGS: 118 17:05:31 -353.227781 76.1605 BFGS: 119 17:05:32 -354.299098 76.1812 BFGS: 120 17:05:32 -355.417963 76.1152 BFGS: 121 17:05:33 -356.587825 75.9577 BFGS: 122 17:05:34 -357.812122 75.7064 BFGS: 123 17:05:34 -359.094744 75.3576 BFGS: 124 17:05:35 -360.440233 74.9079 BFGS: 125 17:05:37 -361.851282 74.3586 BFGS: 126 17:05:38 -363.336255 73.6921 BFGS: 127 17:05:39 -364.898888 72.9177 BFGS: 128 17:05:40 -366.547899 72.0186 BFGS: 129 17:05:41 -368.289058 70.9996 BFGS: 130 17:05:42 -370.133175 69.8415 BFGS: 131 17:05:43 -372.086154 68.5563 BFGS: 132 17:05:43 -374.165995 67.1075 BFGS: 133 17:05:44 -376.375094 65.5289 BFGS: 134 17:05:44 -378.746894 63.7396 BFGS: 135 17:05:45 -381.259647 61.8603 BFGS: 136 17:05:47 -384.013939 59.6079 BFGS: 137 17:05:49 -386.857890 57.5049 BFGS: 138 17:05:51 -390.191196 54.4205 BFGS: 139 17:05:51 -393.248034 52.3771 BFGS: 140 17:05:53 -397.123977 48.6520 BFGS: 141 17:05:55 -400.778189 45.7674 BFGS: 142 17:05:57 -405.094008 41.8325 BFGS: 143 17:05:58 -409.609657 37.7516 BFGS: 144 17:05:59 -414.204352 33.1675 BFGS: 145 17:06:00 -417.899149 29.1754 BFGS: 146 17:06:01 -420.994755 25.3738 BFGS: 147 17:06:01 -423.598584 21.7074 BFGS: 148 17:06:03 -425.809453 17.9593 BFGS: 149 17:06:04 -427.655249 14.0410 BFGS: 150 17:06:06 -429.168681 9.6566 BFGS: 151 17:06:08 -430.344244 9.8757 BFGS: 152 17:06:09 -431.008079 10.7442 BFGS: 153 17:06:09 -431.633734 10.8717 BFGS: 154 17:06:10 -432.278783 10.5894 BFGS: 155 17:06:11 -432.953061 10.0738 BFGS: 156 17:06:13 -433.614788 9.3892 BFGS: 157 17:06:14 -434.175712 8.6910 BFGS: 158 17:06:15 -434.646774 8.0108 BFGS: 159 17:06:17 -435.049394 7.3592 BFGS: 160 17:06:18 -435.396077 6.7337 BFGS: 161 17:06:19 -435.699356 6.1534 BFGS: 162 17:06:22 -435.967934 5.5868 BFGS: 163 17:06:23 -436.208498 5.0489 BFGS: 164 17:06:24 -436.425980 4.5363 BFGS: 165 17:06:25 -436.624807 4.0499 BFGS: 166 17:06:26 -436.808170 3.5924 BFGS: 167 17:06:27 -436.978368 3.1543 BFGS: 168 17:06:28 -437.137328 2.7391 BFGS: 169 17:06:29 -437.286572 2.3474 BFGS: 170 17:06:31 -437.427044 1.9783 BFGS: 171 17:06:32 -437.559461 1.6326 BFGS: 172 17:06:32 -437.684144 1.5182 BFGS: 173 17:06:33 -437.801214 1.4548 BFGS: 174 17:06:34 -437.910483 1.3728 BFGS: 175 17:06:35 -438.011566 1.2704 BFGS: 176 17:06:36 -438.103802 1.1494 BFGS: 177 17:06:37 -438.186303 1.0373 BFGS: 178 17:06:38 -438.257871 0.9208 BFGS: 179 17:06:39 -438.316955 0.7753 BFGS: 180 17:06:40 -438.361497 0.5950 BFGS: 181 17:06:41 -438.388211 0.3463 BFGS: 182 17:06:42 -438.393673 0.2522 BFGS: 183 17:06:43 -438.395806 0.1692 BFGS: 184 17:06:43 -438.397660 0.0476 BFGS: 185 17:06:44 -438.398120 0.0534 BFGS: 186 17:06:45 -438.398204 0.0281 BFGS: 187 17:06:46 -438.398226 0.0086 BFGS: 188 17:06:47 -438.398232 0.0050 BFGS: 189 17:06:48 -438.398233 0.0011 BFGS: 190 17:06:49 -438.398233 0.0000 BFGS: 191 17:06:51 -438.398233 0.0000 BFGS: 192 17:06:52 -438.398233 0.0000 BFGS: 193 17:06:53 -438.398233 0.0000 Minimization converged after 193 steps. Maximum force component: 2.0622741864401397e-09 eV/Angstrom Maximum stress component: 6.264667727244222e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[8.44270486e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 8.44270486e-01 2.50000000e-01] [1.55729514e-01 1.55729514e-01 2.50000000e-01] [5.10937153e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.77603820e-01 5.83333333e-01] [8.22396180e-01 4.89062847e-01 5.83333333e-01] [1.77603820e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 5.10937153e-01 9.16666667e-01] [4.89062847e-01 8.22396180e-01 9.16666667e-01] [1.55729514e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 1.55729514e-01 7.50000000e-01] [8.44270486e-01 8.44270486e-01 7.50000000e-01] [8.22396180e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 4.89062847e-01 8.33333333e-02] [5.10937153e-01 1.77603820e-01 8.33333333e-02] [4.89062847e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.22396180e-01 4.16666667e-01] [1.77603820e-01 5.10937153e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 8.93835990e-01] [1.00000000e+00 1.00000000e+00 6.06164010e-01] [6.66666667e-01 3.33333333e-01 2.27169323e-01] [6.66666667e-01 3.33333333e-01 9.39497344e-01] [3.33333333e-01 6.66666667e-01 5.60502656e-01] [3.33333333e-01 6.66666667e-01 2.72830677e-01] [1.00000000e+00 8.92804567e-18 1.06164010e-01] [1.00000000e+00 6.36283701e-17 3.93835990e-01] [6.66666667e-01 3.33333333e-01 4.39497344e-01] [6.66666667e-01 3.33333333e-01 7.27169323e-01] [3.33333333e-01 6.66666667e-01 7.72830677e-01] [3.33333333e-01 6.66666667e-01 6.05026565e-02]] cellpar = Cell([[4.8700796639759485, -5.0197086561108044e-17, 1.4785433392042983e-16], [-2.4350398319879742, 4.217612707457157, 3.4370647186258817e-16], [1.1701162636798941e-16, 2.0529965262389682e-15, 14.383735821704374]]) forces = [[-2.06227419e-09 2.12504429e-26 -6.26101003e-26] [ 1.03113709e-09 -1.78598184e-09 -1.45545255e-25] [ 1.03113709e-09 1.78598184e-09 2.08145269e-25] [-2.06227419e-09 2.12563578e-26 -6.25899283e-26] [ 1.03113709e-09 -1.78598184e-09 -1.45532647e-25] [ 1.03113709e-09 1.78598184e-09 2.08165441e-25] [-2.06227419e-09 2.12504429e-26 -6.26201863e-26] [ 1.03113709e-09 -1.78598184e-09 -1.45545255e-25] [ 1.03113709e-09 1.78598184e-09 2.08145269e-25] [ 2.06227419e-09 -2.12548791e-26 6.26895277e-26] [-1.03113709e-09 1.78598184e-09 1.45527604e-25] [-1.03113709e-09 -1.78598184e-09 -2.08200742e-25] [ 2.06227419e-09 -2.12563578e-26 6.25949713e-26] [-1.03113709e-09 1.78598184e-09 1.45525083e-25] [-1.03113709e-09 -1.78598184e-09 -2.08099882e-25] [ 2.06227419e-09 -2.12563578e-26 6.26863758e-26] [-1.03113709e-09 1.78598184e-09 1.45510584e-25] [-1.03113709e-09 -1.78598184e-09 -2.08207046e-25] [ 1.05730004e-26 1.85462322e-25 1.29937861e-09] [-1.05704392e-26 -1.85457886e-25 -1.29937861e-09] [ 1.05721467e-26 1.85463801e-25 1.29937861e-09] [-1.05636093e-26 -1.85457886e-25 -1.29937861e-09] [ 1.05751347e-26 1.85458625e-25 1.29937861e-09] [-1.05670242e-26 -1.85457886e-25 -1.29937861e-09] [-1.05730004e-26 -1.85462322e-25 -1.29937861e-09] [ 1.05721467e-26 1.85457886e-25 1.29937861e-09] [-1.05734273e-26 -1.85461583e-25 -1.29937861e-09] [ 1.05712929e-26 1.85457886e-25 1.29937861e-09] [-1.05721467e-26 -1.85463801e-25 -1.29937861e-09] [ 1.05704392e-26 1.85457886e-25 1.29937861e-09]] stress = [-6.26466773e-11 -6.26466773e-11 -5.52560800e-11 6.09982071e-27 -6.92621785e-28 4.73940575e-27] energy per atom = -14.613274428890318 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0