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 16:33:14 -244.781300 19.228758 BFGS: 1 16:33:15 -250.180517 17.060134 BFGS: 2 16:33:15 -254.204435 15.953555 BFGS: 3 16:33:16 -258.232013 14.928956 BFGS: 4 16:33:16 -262.405124 13.846568 BFGS: 5 16:33:16 -266.924210 12.653173 BFGS: 6 16:33:17 -272.000781 11.275962 BFGS: 7 16:33:17 -277.501784 9.701092 BFGS: 8 16:33:18 -282.396475 8.435836 BFGS: 9 16:33:18 -286.463164 8.647993 BFGS: 10 16:33:19 -289.882454 8.685433 BFGS: 11 16:33:19 -292.910055 8.589761 BFGS: 12 16:33:20 -295.733835 8.396829 BFGS: 13 16:33:20 -298.459383 8.133849 BFGS: 14 16:33:20 -301.126757 7.825786 BFGS: 15 16:33:21 -303.774530 7.469419 BFGS: 16 16:33:21 -306.416768 7.071862 BFGS: 17 16:33:22 -309.050913 6.632080 BFGS: 18 16:33:22 -311.705827 6.135622 BFGS: 19 16:33:23 -314.390847 5.577775 BFGS: 20 16:33:23 -317.121074 5.477713 BFGS: 21 16:33:24 -319.910241 6.789398 BFGS: 22 16:33:24 -322.777794 8.130916 BFGS: 23 16:33:24 -325.705154 9.447630 BFGS: 24 16:33:25 -329.495972 10.705971 BFGS: 25 16:33:25 -332.356969 11.727335 BFGS: 26 16:33:26 -335.490452 12.608641 BFGS: 27 16:33:26 -340.062447 13.540806 BFGS: 28 16:33:27 -346.427606 14.363010 BFGS: 29 16:33:27 -355.384225 15.283267 BFGS: 30 16:33:28 -366.371631 14.619431 BFGS: 31 16:33:28 -372.252302 11.063889 BFGS: 32 16:33:29 -373.112337 11.866197 BFGS: 33 16:33:29 -374.137354 12.495054 BFGS: 34 16:33:30 -375.018454 12.873031 BFGS: 35 16:33:30 -375.880896 13.137290 BFGS: 36 16:33:31 -376.753128 13.332819 BFGS: 37 16:33:31 -377.640368 13.483014 BFGS: 38 16:33:32 -378.542796 13.603864 BFGS: 39 16:33:32 -379.459039 13.702596 BFGS: 40 16:33:33 -380.387525 13.783728 BFGS: 41 16:33:33 -381.326802 13.850239 BFGS: 42 16:33:33 -382.275616 13.904169 BFGS: 43 16:33:34 -383.233107 13.954633 BFGS: 44 16:33:34 -384.198097 13.987509 BFGS: 45 16:33:35 -385.169856 14.011046 BFGS: 46 16:33:35 -386.147731 14.025813 BFGS: 47 16:33:36 -387.131160 14.032231 BFGS: 48 16:33:36 -388.119652 14.030610 BFGS: 49 16:33:37 -389.112774 14.021175 BFGS: 50 16:33:37 -390.110140 14.004090 BFGS: 51 16:33:38 -391.111405 13.979463 BFGS: 52 16:33:38 -392.116695 13.958344 BFGS: 53 16:33:39 -393.125128 13.919008 BFGS: 54 16:33:39 -394.136606 13.872239 BFGS: 55 16:33:40 -395.150935 13.822830 BFGS: 56 16:33:40 -396.168649 13.760747 BFGS: 57 16:33:41 -397.188702 13.789886 BFGS: 58 16:33:41 -398.211294 13.901783 BFGS: 59 16:33:42 -399.235876 14.009676 BFGS: 60 16:33:42 -400.262395 14.113527 BFGS: 61 16:33:43 -401.290758 14.213391 BFGS: 62 16:33:43 -402.320895 14.310812 BFGS: 63 16:33:44 -403.353376 14.403149 BFGS: 64 16:33:44 -404.387508 14.491268 BFGS: 65 16:33:45 -405.423197 14.575122 BFGS: 66 16:33:45 -406.460385 14.654513 BFGS: 67 16:33:46 -407.499030 14.729138 BFGS: 68 16:33:46 -408.539096 14.798600 BFGS: 69 16:33:47 -409.580552 14.862407 BFGS: 70 16:33:47 -410.623362 14.919969 BFGS: 71 16:33:48 -411.667485 14.970584 BFGS: 72 16:33:48 -412.712864 15.013437 BFGS: 73 16:33:48 -413.759993 15.049404 BFGS: 74 16:33:49 -414.807907 15.074532 BFGS: 75 16:33:49 -415.857340 15.090138 BFGS: 76 16:33:50 -416.906824 15.092346 BFGS: 77 16:33:50 -417.956807 15.080616 BFGS: 78 16:33:51 -419.006956 15.053137 BFGS: 79 16:33:51 -420.056832 15.007882 BFGS: 80 16:33:52 -421.105873 14.942574 BFGS: 81 16:33:52 -422.153370 14.854658 BFGS: 82 16:33:52 -423.198437 14.741265 BFGS: 83 16:33:53 -424.239976 14.599174 BFGS: 84 16:33:53 -425.277233 14.424773 BFGS: 85 16:33:53 -426.307618 14.214489 BFGS: 86 16:33:54 -427.329507 13.963494 BFGS: 87 16:33:54 -428.340524 13.666555 BFGS: 88 16:33:55 -429.337804 13.317885 BFGS: 89 16:33:56 -430.318044 12.910967 BFGS: 90 16:33:56 -431.277895 12.437694 BFGS: 91 16:33:56 -432.212156 11.890691 BFGS: 92 16:33:57 -433.114512 11.262748 BFGS: 93 16:33:57 -433.979497 10.542462 BFGS: 94 16:33:58 -434.797029 9.713302 BFGS: 95 16:33:58 -435.559115 8.759479 BFGS: 96 16:33:59 -436.254544 7.659320 BFGS: 97 16:33:59 -436.869734 6.383598 BFGS: 98 16:34:00 -437.387236 4.884217 BFGS: 99 16:34:00 -437.744804 3.337092 BFGS: 100 16:34:01 -437.949709 1.923302 BFGS: 101 16:34:01 -438.052617 1.460723 BFGS: 102 16:34:02 -438.107004 1.087994 BFGS: 103 16:34:03 -438.153114 0.965902 BFGS: 104 16:34:03 -438.201753 1.338638 BFGS: 105 16:34:04 -438.251858 1.522017 BFGS: 106 16:34:04 -438.300073 1.540974 BFGS: 107 16:34:05 -438.342567 1.403397 BFGS: 108 16:34:06 -438.374223 1.109793 BFGS: 109 16:34:07 -438.390882 0.577690 BFGS: 110 16:34:07 -438.393551 0.366223 BFGS: 111 16:34:08 -438.396946 0.102534 BFGS: 112 16:34:08 -438.397739 0.063257 BFGS: 113 16:34:08 -438.398198 0.032824 BFGS: 114 16:34:09 -438.398231 0.008051 BFGS: 115 16:34:09 -438.398233 0.001101 BFGS: 116 16:34:10 -438.398233 0.000046 BFGS: 117 16:34:10 -438.398233 0.000001 BFGS: 118 16:34:11 -438.398233 0.000000 BFGS: 119 16:34:11 -438.398233 0.000000 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 16:34:26 -180.289182 78.443132 BFGS: 1 16:34:27 -214.193472 32.215560 BFGS: 2 16:34:27 -223.779363 30.005195 BFGS: 3 16:34:28 -229.890435 27.311373 BFGS: 4 16:34:28 -234.708306 25.382420 BFGS: 5 16:34:29 -238.864986 23.844242 BFGS: 6 16:34:29 -242.595126 22.534380 BFGS: 7 16:34:30 -246.016851 21.373125 BFGS: 8 16:34:30 -249.196094 20.320825 BFGS: 9 16:34:31 -252.175538 19.354941 BFGS: 10 16:34:31 -254.976857 18.467914 BFGS: 11 16:34:32 -257.629740 17.632512 BFGS: 12 16:34:32 -260.150627 16.847290 BFGS: 13 16:34:33 -262.553086 16.108036 BFGS: 14 16:34:33 -264.849123 15.410700 BFGS: 15 16:34:34 -267.047364 14.754529 BFGS: 16 16:34:34 -269.159331 14.135975 BFGS: 17 16:34:35 -271.194099 13.553507 BFGS: 18 16:34:35 -273.160448 13.005973 BFGS: 19 16:34:36 -275.067031 12.492518 BFGS: 20 16:34:36 -276.922520 12.012533 BFGS: 21 16:34:37 -278.736471 11.563721 BFGS: 22 16:34:37 -280.514121 11.152175 BFGS: 23 16:34:38 -282.268716 10.771280 BFGS: 24 16:34:38 -284.007452 10.424022 BFGS: 25 16:34:39 -285.743724 10.109513 BFGS: 26 16:34:39 -287.379391 9.842250 BFGS: 27 16:34:40 -288.869287 9.624357 BFGS: 28 16:34:41 -290.245853 9.444831 BFGS: 29 16:34:41 -291.533525 9.295952 BFGS: 30 16:34:42 -292.751042 9.171859 BFGS: 31 16:34:42 -293.912982 9.067890 BFGS: 32 16:34:43 -295.030819 8.980214 BFGS: 33 16:34:43 -296.113658 8.905592 BFGS: 34 16:34:44 -297.168920 8.843592 BFGS: 35 16:34:44 -298.202616 8.786673 BFGS: 36 16:34:45 -299.218991 8.735325 BFGS: 37 16:34:45 -300.221776 8.687305 BFGS: 38 16:34:46 -301.214546 8.640520 BFGS: 39 16:34:46 -302.198858 8.597827 BFGS: 40 16:34:47 -303.177297 8.551527 BFGS: 41 16:34:47 -304.150879 8.498530 BFGS: 42 16:34:48 -305.120453 8.436760 BFGS: 43 16:34:48 -306.087011 8.369684 BFGS: 44 16:34:49 -307.049448 8.287578 BFGS: 45 16:34:49 -308.009072 8.189906 BFGS: 46 16:34:50 -308.966055 8.077238 BFGS: 47 16:34:50 -309.919206 7.940735 BFGS: 48 16:34:51 -310.868509 7.778398 BFGS: 49 16:34:51 -311.813120 7.585330 BFGS: 50 16:34:52 -312.752120 7.355318 BFGS: 51 16:34:52 -313.683824 7.087446 BFGS: 52 16:34:53 -314.607113 6.764758 BFGS: 53 16:34:53 -315.519596 6.369138 BFGS: 54 16:34:54 -316.419009 5.887242 BFGS: 55 16:34:54 -317.302810 5.282196 BFGS: 56 16:34:55 -318.166677 4.510957 BFGS: 57 16:34:55 -319.007747 4.059639 BFGS: 58 16:34:56 -319.826858 4.520996 BFGS: 59 16:34:56 -320.456604 4.977494 BFGS: 60 16:34:57 -320.876182 5.244751 BFGS: 61 16:34:57 -321.298617 5.428480 BFGS: 62 16:34:58 -321.747156 5.582510 BFGS: 63 16:34:58 -322.216274 5.726971 BFGS: 64 16:34:59 -322.698049 5.869946 BFGS: 65 16:34:59 -323.185488 6.014593 BFGS: 66 16:35:00 -323.675679 6.165502 BFGS: 67 16:35:00 -324.166595 6.315443 BFGS: 68 16:35:01 -324.657813 6.847553 BFGS: 69 16:35:01 -325.148467 7.632204 BFGS: 70 16:35:02 -325.638530 8.461345 BFGS: 71 16:35:02 -326.127089 9.334571 BFGS: 72 16:35:03 -326.614630 10.252782 BFGS: 73 16:35:03 -327.099913 11.218327 BFGS: 74 16:35:04 -327.582513 12.232101 BFGS: 75 16:35:04 -328.063206 13.292562 BFGS: 76 16:35:05 -328.541717 14.411682 BFGS: 77 16:35:05 -329.017264 15.584343 BFGS: 78 16:35:06 -329.489749 16.811248 BFGS: 79 16:35:06 -329.959065 18.094498 BFGS: 80 16:35:07 -330.424973 19.436012 BFGS: 81 16:35:07 -330.887598 20.837810 BFGS: 82 16:35:08 -331.347199 22.302053 BFGS: 83 16:35:08 -331.804542 23.831678 BFGS: 84 16:35:09 -332.259681 25.428436 BFGS: 85 16:35:09 -332.712887 27.095447 BFGS: 86 16:35:10 -333.164888 28.835730 BFGS: 87 16:35:10 -333.615935 30.649343 BFGS: 88 16:35:11 -334.066653 32.539426 BFGS: 89 16:35:12 -334.517624 34.507484 BFGS: 90 16:35:12 -334.969439 36.554083 BFGS: 91 16:35:13 -335.422685 38.678344 BFGS: 92 16:35:13 -335.877960 40.877289 BFGS: 93 16:35:14 -336.335891 43.145024 BFGS: 94 16:35:14 -336.797187 45.471793 BFGS: 95 16:35:15 -337.262711 47.843008 BFGS: 96 16:35:15 -337.733594 50.238454 BFGS: 97 16:35:16 -338.211347 52.631995 BFGS: 98 16:35:16 -338.698235 54.992197 BFGS: 99 16:35:17 -339.196278 57.288778 BFGS: 100 16:35:17 -339.708561 59.481290 BFGS: 101 16:35:18 -340.238149 61.538188 BFGS: 102 16:35:18 -340.787906 63.435472 BFGS: 103 16:35:19 -341.360483 65.160622 BFGS: 104 16:35:19 -341.956179 66.717539 BFGS: 105 16:35:20 -342.577096 68.101339 BFGS: 106 16:35:20 -343.223494 69.327132 BFGS: 107 16:35:21 -343.895405 70.413335 BFGS: 108 16:35:21 -344.592942 71.378150 BFGS: 109 16:35:22 -345.316516 72.237008 BFGS: 110 16:35:23 -346.066932 73.001386 BFGS: 111 16:35:23 -346.845375 73.678848 BFGS: 112 16:35:24 -347.653343 74.273784 BFGS: 113 16:35:24 -348.492567 74.788332 BFGS: 114 16:35:25 -349.364951 75.223158 BFGS: 115 16:35:25 -350.272544 75.577991 BFGS: 116 16:35:26 -351.217530 75.851927 BFGS: 117 16:35:26 -352.202534 76.043517 BFGS: 118 16:35:27 -353.227781 76.160537 BFGS: 119 16:35:28 -354.299098 76.181184 BFGS: 120 16:35:28 -355.417963 76.115178 BFGS: 121 16:35:29 -356.587825 75.957727 BFGS: 122 16:35:29 -357.812122 75.706371 BFGS: 123 16:35:30 -359.094744 75.357622 BFGS: 124 16:35:30 -360.440233 74.907924 BFGS: 125 16:35:31 -361.851282 74.358644 BFGS: 126 16:35:31 -363.336255 73.692144 BFGS: 127 16:35:32 -364.898888 72.917746 BFGS: 128 16:35:33 -366.547899 72.018646 BFGS: 129 16:35:33 -368.289058 70.999587 BFGS: 130 16:35:34 -370.133175 69.841488 BFGS: 131 16:35:34 -372.086154 68.556320 BFGS: 132 16:35:35 -374.165995 67.107505 BFGS: 133 16:35:35 -376.375094 65.528856 BFGS: 134 16:35:36 -378.746894 63.739563 BFGS: 135 16:35:37 -381.259647 61.860341 BFGS: 136 16:35:37 -384.013939 59.607939 BFGS: 137 16:35:38 -386.857890 57.504905 BFGS: 138 16:35:38 -390.191196 54.420463 BFGS: 139 16:35:39 -393.248034 52.377102 BFGS: 140 16:35:40 -397.123977 48.651957 BFGS: 141 16:35:40 -400.778189 45.767422 BFGS: 142 16:35:41 -405.094008 41.832503 BFGS: 143 16:35:41 -409.609657 37.751625 BFGS: 144 16:35:42 -414.204352 33.167487 BFGS: 145 16:35:42 -417.899149 29.175411 BFGS: 146 16:35:43 -420.994755 25.373762 BFGS: 147 16:35:44 -423.598584 21.707440 BFGS: 148 16:35:44 -425.809453 17.959251 BFGS: 149 16:35:45 -427.655249 14.041012 BFGS: 150 16:35:45 -429.168681 9.656638 BFGS: 151 16:35:46 -430.344244 9.875687 BFGS: 152 16:35:47 -431.008079 10.744175 BFGS: 153 16:35:47 -431.633734 10.871652 BFGS: 154 16:35:48 -432.278783 10.589407 BFGS: 155 16:35:48 -432.953061 10.073781 BFGS: 156 16:35:49 -433.614788 9.389195 BFGS: 157 16:35:49 -434.175712 8.691011 BFGS: 158 16:35:50 -434.646774 8.010831 BFGS: 159 16:35:50 -435.049394 7.359250 BFGS: 160 16:35:51 -435.396077 6.733744 BFGS: 161 16:35:51 -435.699356 6.153420 BFGS: 162 16:35:52 -435.967934 5.586758 BFGS: 163 16:35:52 -436.208498 5.048922 BFGS: 164 16:35:53 -436.425980 4.536306 BFGS: 165 16:35:53 -436.624807 4.049869 BFGS: 166 16:35:54 -436.808170 3.592397 BFGS: 167 16:35:54 -436.978368 3.154319 BFGS: 168 16:35:55 -437.137328 2.739101 BFGS: 169 16:35:55 -437.286572 2.347361 BFGS: 170 16:35:56 -437.427044 1.978320 BFGS: 171 16:35:56 -437.559461 1.632582 BFGS: 172 16:35:57 -437.684144 1.518163 BFGS: 173 16:35:57 -437.801214 1.454817 BFGS: 174 16:35:58 -437.910483 1.372790 BFGS: 175 16:35:58 -438.011566 1.270408 BFGS: 176 16:35:59 -438.103802 1.149429 BFGS: 177 16:36:00 -438.186303 1.037269 BFGS: 178 16:36:00 -438.257871 0.920833 BFGS: 179 16:36:01 -438.316955 0.775332 BFGS: 180 16:36:01 -438.361497 0.595003 BFGS: 181 16:36:02 -438.388211 0.346314 BFGS: 182 16:36:02 -438.393673 0.252180 BFGS: 183 16:36:03 -438.395806 0.169229 BFGS: 184 16:36:03 -438.397660 0.047647 BFGS: 185 16:36:04 -438.398120 0.053414 BFGS: 186 16:36:04 -438.398204 0.028079 BFGS: 187 16:36:05 -438.398226 0.008565 BFGS: 188 16:36:05 -438.398232 0.004970 BFGS: 189 16:36:06 -438.398233 0.001144 BFGS: 190 16:36:06 -438.398233 0.000047 BFGS: 191 16:36:07 -438.398233 0.000002 BFGS: 192 16:36:07 -438.398233 0.000000 BFGS: 193 16:36:07 -438.398233 0.000000 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