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 17:39:49 -244.781300 19.228758 BFGS: 1 17:39:50 -250.180517 17.060134 BFGS: 2 17:39:51 -254.204435 15.953555 BFGS: 3 17:39:51 -258.232013 14.928956 BFGS: 4 17:39:52 -262.405124 13.846568 BFGS: 5 17:39:52 -266.924210 12.653173 BFGS: 6 17:39:52 -272.000781 11.275962 BFGS: 7 17:39:52 -277.501784 9.701092 BFGS: 8 17:39:53 -282.396475 8.435836 BFGS: 9 17:39:54 -286.463164 8.647993 BFGS: 10 17:39:54 -289.882454 8.685433 BFGS: 11 17:39:55 -292.910055 8.589761 BFGS: 12 17:39:55 -295.733835 8.396829 BFGS: 13 17:39:56 -298.459383 8.133849 BFGS: 14 17:39:57 -301.126757 7.825786 BFGS: 15 17:39:58 -303.774530 7.469419 BFGS: 16 17:39:58 -306.416768 7.071862 BFGS: 17 17:39:58 -309.050913 6.632080 BFGS: 18 17:39:58 -311.705827 6.135622 BFGS: 19 17:39:58 -314.390847 5.577775 BFGS: 20 17:39:58 -317.121074 5.477713 BFGS: 21 17:39:58 -319.910241 6.789398 BFGS: 22 17:39:58 -322.777794 8.130916 BFGS: 23 17:39:59 -325.705154 9.447630 BFGS: 24 17:40:00 -329.495972 10.705971 BFGS: 25 17:40:00 -332.356969 11.727335 BFGS: 26 17:40:00 -335.490452 12.608641 BFGS: 27 17:40:01 -340.062447 13.540806 BFGS: 28 17:40:01 -346.427606 14.363010 BFGS: 29 17:40:01 -355.384225 15.283267 BFGS: 30 17:40:01 -366.371631 14.619431 BFGS: 31 17:40:01 -372.252302 11.063889 BFGS: 32 17:40:02 -373.112337 11.866197 BFGS: 33 17:40:02 -374.137354 12.495054 BFGS: 34 17:40:02 -375.018454 12.873031 BFGS: 35 17:40:02 -375.880897 13.137290 BFGS: 36 17:40:03 -376.753128 13.332819 BFGS: 37 17:40:03 -377.640368 13.483014 BFGS: 38 17:40:04 -378.542797 13.603864 BFGS: 39 17:40:04 -379.459040 13.702596 BFGS: 40 17:40:05 -380.387526 13.783728 BFGS: 41 17:40:05 -381.326803 13.850238 BFGS: 42 17:40:05 -382.275617 13.904168 BFGS: 43 17:40:05 -383.233108 13.954633 BFGS: 44 17:40:05 -384.198099 13.987509 BFGS: 45 17:40:05 -385.169857 14.011046 BFGS: 46 17:40:05 -386.147733 14.025813 BFGS: 47 17:40:05 -387.131162 14.032231 BFGS: 48 17:40:05 -388.119654 14.030609 BFGS: 49 17:40:05 -389.112776 14.021175 BFGS: 50 17:40:05 -390.110142 14.004090 BFGS: 51 17:40:05 -391.111407 13.979463 BFGS: 52 17:40:05 -392.116697 13.958344 BFGS: 53 17:40:05 -393.125130 13.919008 BFGS: 54 17:40:05 -394.136608 13.872239 BFGS: 55 17:40:05 -395.150938 13.822830 BFGS: 56 17:40:05 -396.168651 13.760747 BFGS: 57 17:40:05 -397.188704 13.789885 BFGS: 58 17:40:05 -398.211297 13.901782 BFGS: 59 17:40:06 -399.235879 14.009675 BFGS: 60 17:40:06 -400.262397 14.113526 BFGS: 61 17:40:06 -401.290761 14.213390 BFGS: 62 17:40:06 -402.320898 14.310812 BFGS: 63 17:40:06 -403.353379 14.403148 BFGS: 64 17:40:06 -404.387511 14.491267 BFGS: 65 17:40:06 -405.423200 14.575121 BFGS: 66 17:40:06 -406.460388 14.654512 BFGS: 67 17:40:06 -407.499033 14.729137 BFGS: 68 17:40:07 -408.539099 14.798599 BFGS: 69 17:40:07 -409.580555 14.862407 BFGS: 70 17:40:07 -410.623366 14.919968 BFGS: 71 17:40:08 -411.667489 14.970583 BFGS: 72 17:40:08 -412.712868 15.013436 BFGS: 73 17:40:09 -413.759996 15.049403 BFGS: 74 17:40:10 -414.807911 15.074531 BFGS: 75 17:40:10 -415.857343 15.090137 BFGS: 76 17:40:11 -416.906828 15.092345 BFGS: 77 17:40:11 -417.956811 15.080616 BFGS: 78 17:40:12 -419.006960 15.053137 BFGS: 79 17:40:12 -420.056835 15.007881 BFGS: 80 17:40:13 -421.105876 14.942573 BFGS: 81 17:40:13 -422.153374 14.854657 BFGS: 82 17:40:14 -423.198441 14.741264 BFGS: 83 17:40:14 -424.239980 14.599173 BFGS: 84 17:40:15 -425.277236 14.424772 BFGS: 85 17:40:15 -426.307621 14.214488 BFGS: 86 17:40:15 -427.329510 13.963493 BFGS: 87 17:40:16 -428.340528 13.666554 BFGS: 88 17:40:16 -429.337807 13.317884 BFGS: 89 17:40:17 -430.318047 12.910966 BFGS: 90 17:40:17 -431.277897 12.437693 BFGS: 91 17:40:17 -432.212159 11.890690 BFGS: 92 17:40:18 -433.114514 11.262746 BFGS: 93 17:40:18 -433.979499 10.542461 BFGS: 94 17:40:19 -434.797031 9.713301 BFGS: 95 17:40:19 -435.559117 8.759477 BFGS: 96 17:40:19 -436.254546 7.659318 BFGS: 97 17:40:20 -436.869735 6.383596 BFGS: 98 17:40:20 -437.387237 4.884214 BFGS: 99 17:40:21 -437.744806 3.337089 BFGS: 100 17:40:21 -437.949710 1.923300 BFGS: 101 17:40:22 -438.052617 1.460720 BFGS: 102 17:40:22 -438.107005 1.087992 BFGS: 103 17:40:23 -438.153115 0.965903 BFGS: 104 17:40:23 -438.201754 1.338639 BFGS: 105 17:40:23 -438.251859 1.522016 BFGS: 106 17:40:24 -438.300073 1.540972 BFGS: 107 17:40:24 -438.342568 1.403394 BFGS: 108 17:40:25 -438.374223 1.109788 BFGS: 109 17:40:25 -438.390882 0.577681 BFGS: 110 17:40:26 -438.393551 0.366220 BFGS: 111 17:40:26 -438.396946 0.102529 BFGS: 112 17:40:27 -438.397739 0.063254 BFGS: 113 17:40:27 -438.398198 0.032821 BFGS: 114 17:40:27 -438.398231 0.008050 BFGS: 115 17:40:28 -438.398233 0.001101 BFGS: 116 17:40:28 -438.398233 0.000046 BFGS: 117 17:40:29 -438.398233 0.000001 BFGS: 118 17:40:29 -438.398233 0.000000 BFGS: 119 17:40:30 -438.398233 0.000000 Minimization converged after 119 steps. Maximum force component: 1.8092435421365692e-09 eV/Angstrom Maximum stress component: 1.808467841113011e-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 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 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([[4.8700796640023345, 6.268333935895642e-17, -1.8102588907588484e-17], [-2.4350398320011672, 4.217612707480011, -2.0390867554827692e-17], [-6.123267875783632e-17, 7.136819305078135e-16, 14.383735821744049]]) forces = [[-1.80924354e-09 -2.32869757e-26 6.69993000e-27] [ 9.04621771e-10 -1.56685087e-09 7.56768025e-27] [ 9.04621771e-10 1.56685087e-09 -1.42499597e-26] [-1.80924354e-09 -2.32766247e-26 6.76044609e-27] [ 9.04621771e-10 -1.56685087e-09 7.60928506e-27] [ 9.04621771e-10 1.56685087e-09 -1.43205618e-26] [-1.80924354e-09 -2.32869757e-26 6.74027406e-27] [ 9.04621771e-10 -1.56685087e-09 7.56515874e-27] [ 9.04621771e-10 1.56685087e-09 -1.43306478e-26] [ 1.80924354e-09 2.32854970e-26 -6.73018804e-27] [-9.04621771e-10 1.56685087e-09 -7.57524476e-27] [-9.04621771e-10 -1.56685087e-09 1.42953468e-26] [ 1.80924354e-09 2.32899332e-26 -6.71505902e-27] [-9.04621771e-10 1.56685087e-09 -7.53994370e-27] [-9.04621771e-10 -1.56685087e-09 1.43104758e-26] [ 1.80924354e-09 2.32869757e-26 -6.73207917e-27] [-9.04621771e-10 1.56685087e-09 -7.56452837e-27] [-9.04621771e-10 -1.56685087e-09 1.42827393e-26] [ 6.61251467e-27 -7.70747207e-26 -1.55339936e-09] [-6.61251467e-27 7.70769388e-26 1.55339936e-09] [ 6.61294154e-27 -7.70754601e-26 -1.55339936e-09] [-6.61294154e-27 7.70754601e-26 1.55339936e-09] [ 6.61208780e-27 -7.70739813e-26 -1.55339936e-09] [-6.61294154e-27 7.70754601e-26 1.55339936e-09] [-6.61355516e-27 7.70754601e-26 1.55339936e-09] [ 6.61251467e-27 -7.70761994e-26 -1.55339936e-09] [-6.61251467e-27 7.70747207e-26 1.55339936e-09] [ 6.61208780e-27 -7.70739813e-26 -1.55339936e-09] [-6.61080720e-27 7.70747207e-26 1.55339936e-09] [ 6.61123407e-27 -7.70754601e-26 -1.55339936e-09]] stress = [ 7.48773989e-11 7.48773989e-11 1.80846784e-10 3.42017105e-25 1.20318850e-25 -4.90314686e-27] energy per atom = -14.613274428890094 =============================================== ==== 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 17:40:36 -180.289182 78.443132 BFGS: 1 17:40:36 -214.193472 32.215560 BFGS: 2 17:40:36 -223.779363 30.005195 BFGS: 3 17:40:37 -229.890435 27.311373 BFGS: 4 17:40:37 -234.708306 25.382420 BFGS: 5 17:40:37 -238.864986 23.844242 BFGS: 6 17:40:38 -242.595126 22.534380 BFGS: 7 17:40:38 -246.016851 21.373125 BFGS: 8 17:40:38 -249.196094 20.320825 BFGS: 9 17:40:39 -252.175538 19.354941 BFGS: 10 17:40:39 -254.976857 18.467914 BFGS: 11 17:40:40 -257.629740 17.632512 BFGS: 12 17:40:40 -260.150627 16.847290 BFGS: 13 17:40:41 -262.553086 16.108036 BFGS: 14 17:40:41 -264.849123 15.410700 BFGS: 15 17:40:42 -267.047364 14.754529 BFGS: 16 17:40:42 -269.159331 14.135975 BFGS: 17 17:40:43 -271.194099 13.553507 BFGS: 18 17:40:43 -273.160448 13.005973 BFGS: 19 17:40:44 -275.067031 12.492518 BFGS: 20 17:40:45 -276.922520 12.012533 BFGS: 21 17:40:45 -278.736471 11.563721 BFGS: 22 17:40:45 -280.514121 11.152175 BFGS: 23 17:40:45 -282.268716 10.771280 BFGS: 24 17:40:45 -284.007452 10.424022 BFGS: 25 17:40:45 -285.743724 10.109513 BFGS: 26 17:40:45 -287.379391 9.842250 BFGS: 27 17:40:45 -288.869287 9.624357 BFGS: 28 17:40:45 -290.245853 9.444831 BFGS: 29 17:40:45 -291.533525 9.295952 BFGS: 30 17:40:45 -292.751042 9.171859 BFGS: 31 17:40:45 -293.912982 9.067890 BFGS: 32 17:40:46 -295.030819 8.980214 BFGS: 33 17:40:46 -296.113658 8.905592 BFGS: 34 17:40:46 -297.168920 8.843592 BFGS: 35 17:40:46 -298.202616 8.786673 BFGS: 36 17:40:46 -299.218991 8.735325 BFGS: 37 17:40:46 -300.221776 8.687305 BFGS: 38 17:40:46 -301.214546 8.640520 BFGS: 39 17:40:47 -302.198858 8.597827 BFGS: 40 17:40:47 -303.177297 8.551527 BFGS: 41 17:40:48 -304.150879 8.498530 BFGS: 42 17:40:49 -305.120453 8.436760 BFGS: 43 17:40:50 -306.087011 8.369684 BFGS: 44 17:40:50 -307.049448 8.287578 BFGS: 45 17:40:50 -308.009072 8.189906 BFGS: 46 17:40:51 -308.966055 8.077238 BFGS: 47 17:40:51 -309.919206 7.940735 BFGS: 48 17:40:51 -310.868509 7.778398 BFGS: 49 17:40:52 -311.813120 7.585330 BFGS: 50 17:40:52 -312.752120 7.355318 BFGS: 51 17:40:52 -313.683824 7.087446 BFGS: 52 17:40:53 -314.607113 6.764758 BFGS: 53 17:40:53 -315.519596 6.369138 BFGS: 54 17:40:53 -316.419009 5.887242 BFGS: 55 17:40:53 -317.302810 5.282196 BFGS: 56 17:40:54 -318.166677 4.510957 BFGS: 57 17:40:54 -319.007747 4.059639 BFGS: 58 17:40:54 -319.826858 4.520996 BFGS: 59 17:40:55 -320.456604 4.977494 BFGS: 60 17:40:55 -320.876182 5.244751 BFGS: 61 17:40:55 -321.298617 5.428480 BFGS: 62 17:40:56 -321.747156 5.582510 BFGS: 63 17:40:56 -322.216274 5.726971 BFGS: 64 17:40:57 -322.698049 5.869946 BFGS: 65 17:40:57 -323.185488 6.014593 BFGS: 66 17:40:57 -323.675679 6.165502 BFGS: 67 17:40:58 -324.166595 6.315443 BFGS: 68 17:40:58 -324.657813 6.847553 BFGS: 69 17:40:59 -325.148467 7.632204 BFGS: 70 17:40:59 -325.638530 8.461345 BFGS: 71 17:40:59 -326.127089 9.334571 BFGS: 72 17:41:00 -326.614630 10.252782 BFGS: 73 17:41:01 -327.099913 11.218327 BFGS: 74 17:41:01 -327.582513 12.232101 BFGS: 75 17:41:01 -328.063206 13.292562 BFGS: 76 17:41:02 -328.541717 14.411682 BFGS: 77 17:41:02 -329.017264 15.584343 BFGS: 78 17:41:03 -329.489749 16.811248 BFGS: 79 17:41:03 -329.959065 18.094498 BFGS: 80 17:41:04 -330.424973 19.436012 BFGS: 81 17:41:04 -330.887598 20.837810 BFGS: 82 17:41:04 -331.347199 22.302053 BFGS: 83 17:41:05 -331.804542 23.831678 BFGS: 84 17:41:05 -332.259681 25.428436 BFGS: 85 17:41:06 -332.712887 27.095447 BFGS: 86 17:41:06 -333.164888 28.835730 BFGS: 87 17:41:07 -333.615935 30.649343 BFGS: 88 17:41:07 -334.066653 32.539426 BFGS: 89 17:41:07 -334.517624 34.507484 BFGS: 90 17:41:08 -334.969439 36.554083 BFGS: 91 17:41:08 -335.422685 38.678344 BFGS: 92 17:41:08 -335.877960 40.877289 BFGS: 93 17:41:09 -336.335891 43.145024 BFGS: 94 17:41:09 -336.797187 45.471793 BFGS: 95 17:41:09 -337.262711 47.843008 BFGS: 96 17:41:10 -337.733594 50.238454 BFGS: 97 17:41:10 -338.211347 52.631995 BFGS: 98 17:41:10 -338.698235 54.992197 BFGS: 99 17:41:10 -339.196278 57.288778 BFGS: 100 17:41:11 -339.708561 59.481290 BFGS: 101 17:41:11 -340.238149 61.538188 BFGS: 102 17:41:11 -340.787906 63.435472 BFGS: 103 17:41:12 -341.360483 65.160622 BFGS: 104 17:41:12 -341.956179 66.717539 BFGS: 105 17:41:13 -342.577096 68.101339 BFGS: 106 17:41:13 -343.223494 69.327132 BFGS: 107 17:41:13 -343.895405 70.413335 BFGS: 108 17:41:13 -344.592942 71.378150 BFGS: 109 17:41:14 -345.316516 72.237008 BFGS: 110 17:41:15 -346.066932 73.001386 BFGS: 111 17:41:15 -346.845375 73.678848 BFGS: 112 17:41:16 -347.653343 74.273784 BFGS: 113 17:41:16 -348.492567 74.788332 BFGS: 114 17:41:16 -349.364951 75.223158 BFGS: 115 17:41:17 -350.272544 75.577991 BFGS: 116 17:41:17 -351.217530 75.851927 BFGS: 117 17:41:18 -352.202534 76.043517 BFGS: 118 17:41:18 -353.227781 76.160537 BFGS: 119 17:41:18 -354.299098 76.181184 BFGS: 120 17:41:19 -355.417963 76.115178 BFGS: 121 17:41:19 -356.587825 75.957727 BFGS: 122 17:41:19 -357.812122 75.706371 BFGS: 123 17:41:19 -359.094744 75.357622 BFGS: 124 17:41:19 -360.440233 74.907924 BFGS: 125 17:41:20 -361.851282 74.358644 BFGS: 126 17:41:20 -363.336255 73.692144 BFGS: 127 17:41:20 -364.898888 72.917746 BFGS: 128 17:41:20 -366.547899 72.018646 BFGS: 129 17:41:20 -368.289058 70.999587 BFGS: 130 17:41:20 -370.133175 69.841488 BFGS: 131 17:41:20 -372.086154 68.556320 BFGS: 132 17:41:21 -374.165995 67.107505 BFGS: 133 17:41:21 -376.375094 65.528856 BFGS: 134 17:41:21 -378.746894 63.739563 BFGS: 135 17:41:22 -381.259647 61.860341 BFGS: 136 17:41:22 -384.013939 59.607939 BFGS: 137 17:41:23 -386.857890 57.504905 BFGS: 138 17:41:23 -390.191196 54.420463 BFGS: 139 17:41:23 -393.248034 52.377102 BFGS: 140 17:41:24 -397.123977 48.651957 BFGS: 141 17:41:24 -400.778189 45.767422 BFGS: 142 17:41:24 -405.094008 41.832503 BFGS: 143 17:41:25 -409.609657 37.751625 BFGS: 144 17:41:25 -414.204352 33.167487 BFGS: 145 17:41:25 -417.899149 29.175411 BFGS: 146 17:41:26 -420.994755 25.373762 BFGS: 147 17:41:26 -423.598584 21.707440 BFGS: 148 17:41:26 -425.809453 17.959251 BFGS: 149 17:41:26 -427.655249 14.041012 BFGS: 150 17:41:27 -429.168681 9.656638 BFGS: 151 17:41:27 -430.344244 9.875687 BFGS: 152 17:41:27 -431.008079 10.744175 BFGS: 153 17:41:28 -431.633734 10.871652 BFGS: 154 17:41:28 -432.278783 10.589407 BFGS: 155 17:41:28 -432.953061 10.073781 BFGS: 156 17:41:29 -433.614788 9.389195 BFGS: 157 17:41:29 -434.175712 8.691011 BFGS: 158 17:41:30 -434.646774 8.010831 BFGS: 159 17:41:30 -435.049394 7.359250 BFGS: 160 17:41:30 -435.396077 6.733744 BFGS: 161 17:41:30 -435.699356 6.153420 BFGS: 162 17:41:31 -435.967934 5.586758 BFGS: 163 17:41:31 -436.208498 5.048922 BFGS: 164 17:41:31 -436.425980 4.536306 BFGS: 165 17:41:32 -436.624807 4.049869 BFGS: 166 17:41:32 -436.808170 3.592397 BFGS: 167 17:41:33 -436.978368 3.154319 BFGS: 168 17:41:33 -437.137328 2.739101 BFGS: 169 17:41:34 -437.286572 2.347361 BFGS: 170 17:41:34 -437.427044 1.978320 BFGS: 171 17:41:35 -437.559461 1.632582 BFGS: 172 17:41:35 -437.684144 1.518163 BFGS: 173 17:41:35 -437.801214 1.454817 BFGS: 174 17:41:35 -437.910483 1.372790 BFGS: 175 17:41:36 -438.011566 1.270408 BFGS: 176 17:41:36 -438.103802 1.149429 BFGS: 177 17:41:36 -438.186303 1.037269 BFGS: 178 17:41:37 -438.257871 0.920833 BFGS: 179 17:41:37 -438.316955 0.775332 BFGS: 180 17:41:37 -438.361497 0.595003 BFGS: 181 17:41:37 -438.388211 0.346314 BFGS: 182 17:41:38 -438.393673 0.252180 BFGS: 183 17:41:38 -438.395806 0.169229 BFGS: 184 17:41:38 -438.397660 0.047647 BFGS: 185 17:41:39 -438.398120 0.053414 BFGS: 186 17:41:39 -438.398204 0.028079 BFGS: 187 17:41:39 -438.398226 0.008565 BFGS: 188 17:41:39 -438.398232 0.004970 BFGS: 189 17:41:40 -438.398233 0.001144 BFGS: 190 17:41:40 -438.398233 0.000047 BFGS: 191 17:41:40 -438.398233 0.000002 BFGS: 192 17:41:41 -438.398233 0.000000 BFGS: 193 17:41:41 -438.398233 0.000000 Minimization converged after 193 steps. Maximum force component: 2.0623726473727782e-09 eV/Angstrom Maximum stress component: 6.264933867674707e-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([[4.870079663975938, 1.6391173282738259e-18, 1.478543339205339e-16], [-2.435039831987969, 4.217612707457165, 3.4370647186279717e-16], [1.1701162636798872e-16, 2.0529965262389426e-15, 14.383735821704374]]) forces = [[-2.06237265e-09 -6.94130482e-28 -6.26383046e-26] [ 1.03118632e-09 -1.78606710e-09 -1.45563550e-25] [ 1.03118632e-09 1.78606710e-09 2.08169075e-25] [-2.06237265e-09 -6.94130482e-28 -6.26222300e-26] [ 1.03118632e-09 -1.78606710e-09 -1.45516272e-25] [ 1.03118632e-09 1.78606710e-09 2.08166360e-25] [-2.06237265e-09 -6.94130482e-28 -6.26231756e-26] [ 1.03118632e-09 -1.78606710e-09 -1.45547160e-25] [ 1.03118632e-09 1.78606710e-09 2.08165293e-25] [ 2.06237265e-09 6.94130482e-28 6.25929175e-26] [-1.03118632e-09 1.78606710e-09 1.45549682e-25] [-1.03118632e-09 -1.78606710e-09 -2.08182944e-25] [ 2.06237265e-09 6.94130482e-28 6.26231756e-26] [-1.03118632e-09 1.78606710e-09 1.45562290e-25] [-1.03118632e-09 -1.78606710e-09 -2.08165293e-25] [ 2.06237265e-09 6.94130482e-28 6.26030035e-26] [-1.03118632e-09 1.78606710e-09 1.45568278e-25] [-1.03118632e-09 -1.78606710e-09 -2.08186095e-25] [ 1.05827504e-26 1.85454476e-25 1.29937026e-09] [-1.05729324e-26 -1.85461130e-25 -1.29937026e-09] [ 1.05789086e-26 1.85455215e-25 1.29937026e-09] [-1.05793355e-26 -1.85459651e-25 -1.29937026e-09] [ 1.05789086e-26 1.85456694e-25 1.29937026e-09] [-1.05737862e-26 -1.85456694e-25 -1.29937026e-09] [-1.05729324e-26 -1.85464087e-25 -1.29937026e-09] [ 1.05754937e-26 1.85453736e-25 1.29937026e-09] [-1.05695175e-26 -1.85461130e-25 -1.29937026e-09] [ 1.05737862e-26 1.85456694e-25 1.29937026e-09] [-1.05686638e-26 -1.85465566e-25 -1.29937026e-09] [ 1.05746399e-26 1.85452258e-25 1.29937026e-09]] stress = [-6.26493387e-11 -6.26493387e-11 -5.52550408e-11 6.10025113e-27 -6.92572519e-28 -3.07101588e-27] energy per atom = -14.613274428890298 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0