element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2438', '0.62021816', '1.2421526', '0.00053906813', '0.3526683', '0.13234057', '0.90834089', '0.24045495', '0.59283068'] Parameter values for parameter set 1: ['6.5854', '0.60590093', '0.9713457', '0.64837369', '0.65346583', '0.55137193', '0.11216446', '0.43393207', '0.84022001'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[5.3906813e-04 2.5000000e-01 3.5266830e-01] [1.3234057e-01 2.5000000e-01 9.0834089e-01] [2.4045495e-01 2.5000000e-01 5.9283068e-01]] spacegroup = 62 cell = [[5.2438, 0, 0], [0, 3.2523, 0], [0, 0, 6.5136]] ========================================= Step Time Energy fmax BFGS: 0 15:49:31 -110.775551 32.0927 BFGS: 1 15:49:31 -120.357648 19.0336 BFGS: 2 15:49:31 -125.601499 16.3550 BFGS: 3 15:49:31 -128.723509 14.1132 BFGS: 4 15:49:32 -131.612520 12.7156 BFGS: 5 15:49:32 -134.108859 11.0329 BFGS: 6 15:49:32 -136.355709 9.7328 BFGS: 7 15:49:32 -138.429613 8.4672 BFGS: 8 15:49:32 -140.341576 7.1988 BFGS: 9 15:49:32 -142.093920 5.9008 BFGS: 10 15:49:33 -143.674917 4.5598 BFGS: 11 15:49:33 -145.071962 3.7290 BFGS: 12 15:49:34 -146.277902 3.6339 BFGS: 13 15:49:34 -147.308756 3.2677 BFGS: 14 15:49:35 -148.229919 3.8680 BFGS: 15 15:49:35 -148.976714 4.6388 BFGS: 16 15:49:35 -149.693481 5.3524 BFGS: 17 15:49:36 -150.551008 6.1043 BFGS: 18 15:49:37 -151.571445 6.9121 BFGS: 19 15:49:37 -152.730483 7.7217 BFGS: 20 15:49:38 -154.063678 8.5641 BFGS: 21 15:49:38 -155.622378 9.4583 BFGS: 22 15:49:39 -157.479708 10.4241 BFGS: 23 15:49:39 -159.724257 11.4527 BFGS: 24 15:49:40 -162.453836 12.4999 BFGS: 25 15:49:40 -165.718457 13.3615 BFGS: 26 15:49:41 -169.361447 13.5122 BFGS: 27 15:49:41 -172.495753 12.1297 BFGS: 28 15:49:42 -174.392483 10.2692 BFGS: 29 15:49:42 -175.776738 8.9952 BFGS: 30 15:49:42 -176.979387 8.0601 BFGS: 31 15:49:43 -178.022715 7.3063 BFGS: 32 15:49:43 -178.971722 6.6115 BFGS: 33 15:49:44 -179.863999 5.9629 BFGS: 34 15:49:44 -180.719371 5.3334 BFGS: 35 15:49:46 -181.548698 5.1153 BFGS: 36 15:49:46 -182.364300 5.3946 BFGS: 37 15:49:47 -183.173327 5.6768 BFGS: 38 15:49:48 -183.978928 5.9689 BFGS: 39 15:49:48 -184.786069 6.2691 BFGS: 40 15:49:49 -185.593357 6.5829 BFGS: 41 15:49:49 -186.403047 6.9091 BFGS: 42 15:49:50 -187.215655 7.2386 BFGS: 43 15:49:51 -188.030226 7.6094 BFGS: 44 15:49:51 -188.848715 7.9638 BFGS: 45 15:49:52 -189.663949 8.3380 BFGS: 46 15:49:53 -190.473586 8.6917 BFGS: 47 15:49:54 -191.267564 9.0729 BFGS: 48 15:49:54 -192.044728 9.4120 BFGS: 49 15:49:55 -192.795690 9.7505 BFGS: 50 15:49:55 -193.479467 10.0022 BFGS: 51 15:49:56 -194.094130 10.2379 BFGS: 52 15:49:57 -194.643965 10.3519 BFGS: 53 15:49:57 -195.144046 10.4875 BFGS: 54 15:49:58 -195.601396 10.4731 BFGS: 55 15:49:59 -196.029766 10.5398 BFGS: 56 15:50:00 -196.433108 10.4171 BFGS: 57 15:50:01 -196.820529 10.4362 BFGS: 58 15:50:01 -197.193972 10.2802 BFGS: 59 15:50:01 -197.559273 10.1954 BFGS: 60 15:50:02 -197.918401 10.0209 BFGS: 61 15:50:03 -198.273328 9.8662 BFGS: 62 15:50:03 -198.626482 9.6707 BFGS: 63 15:50:04 -198.977662 9.4931 BFGS: 64 15:50:04 -199.328498 9.4809 BFGS: 65 15:50:05 -199.678850 9.4603 BFGS: 66 15:50:06 -200.029044 9.5836 BFGS: 67 15:50:06 -200.379093 9.6824 BFGS: 68 15:50:07 -200.728973 9.7765 BFGS: 69 15:50:07 -201.078784 9.8498 BFGS: 70 15:50:08 -201.428553 9.9176 BFGS: 71 15:50:08 -201.777273 9.9670 BFGS: 72 15:50:09 -202.125975 10.0092 BFGS: 73 15:50:10 -202.473695 10.0383 BFGS: 74 15:50:10 -202.820485 10.0557 BFGS: 75 15:50:11 -203.165285 10.0595 BFGS: 76 15:50:11 -203.508156 10.0515 BFGS: 77 15:50:12 -203.848833 10.0267 BFGS: 78 15:50:12 -204.187165 9.9950 BFGS: 79 15:50:13 -204.522713 9.9486 BFGS: 80 15:50:14 -204.855819 9.8876 BFGS: 81 15:50:14 -205.184674 9.8076 BFGS: 82 15:50:15 -205.510563 9.7127 BFGS: 83 15:50:16 -205.833118 9.5974 BFGS: 84 15:50:17 -206.150921 9.4545 BFGS: 85 15:50:17 -206.464798 9.2847 BFGS: 86 15:50:18 -206.774297 9.0757 BFGS: 87 15:50:19 -207.080807 8.8212 BFGS: 88 15:50:19 -207.382581 8.5074 BFGS: 89 15:50:20 -207.681111 8.1094 BFGS: 90 15:50:21 -207.978122 7.6871 BFGS: 91 15:50:21 -208.256566 7.7371 BFGS: 92 15:50:21 -208.523916 7.7675 BFGS: 93 15:50:21 -208.818361 7.8100 BFGS: 94 15:50:21 -209.112173 7.4546 BFGS: 95 15:50:21 -209.303709 7.1713 BFGS: 96 15:50:22 -209.463535 6.8800 BFGS: 97 15:50:22 -209.597580 6.5675 BFGS: 98 15:50:22 -209.705853 6.2152 BFGS: 99 15:50:23 -209.787232 5.8147 BFGS: 100 15:50:24 -209.841252 5.3805 BFGS: 101 15:50:25 -209.870225 4.8422 BFGS: 102 15:50:25 -209.887325 4.6450 BFGS: 103 15:50:26 -210.003604 3.4826 BFGS: 104 15:50:26 -210.166770 3.0310 BFGS: 105 15:50:27 -210.424982 1.9715 BFGS: 106 15:50:27 -210.561356 1.2719 BFGS: 107 15:50:28 -210.656661 1.0526 BFGS: 108 15:50:29 -210.713078 0.5719 BFGS: 109 15:50:29 -210.722986 0.6174 BFGS: 110 15:50:30 -210.725503 0.1732 BFGS: 111 15:50:30 -210.726331 0.1227 BFGS: 112 15:50:31 -210.727109 0.0567 BFGS: 113 15:50:31 -210.727188 0.0318 BFGS: 114 15:50:32 -210.727211 0.0069 BFGS: 115 15:50:33 -210.727213 0.0030 BFGS: 116 15:50:33 -210.727213 0.0013 BFGS: 117 15:50:33 -210.727213 0.0005 BFGS: 118 15:50:34 -210.727213 0.0001 BFGS: 119 15:50:34 -210.727213 0.0000 BFGS: 120 15:50:35 -210.727213 0.0000 BFGS: 121 15:50:35 -210.727213 0.0000 BFGS: 122 15:50:36 -210.727213 0.0000 BFGS: 123 15:50:36 -210.727213 0.0000 BFGS: 124 15:50:37 -210.727213 0.0000 BFGS: 125 15:50:38 -210.727213 0.0000 BFGS: 126 15:50:38 -210.727213 0.0000 Minimization converged after 126 steps. Maximum force component: 6.113952222074711e-09 eV/Angstrom Maximum stress component: 2.596891059399897e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00329039 0.25 0.16591854] [0.49670961 0.75 0.66591854] [0.99670961 0.75 0.83408146] [0.50329039 0.25 0.33408146] [0.02959555 0.25 0.90975822] [0.47040445 0.75 0.40975822] [0.97040445 0.75 0.09024178] [0.52959555 0.25 0.59024178] [0.19935053 0.25 0.53849034] [0.30064947 0.75 0.03849034] [0.80064947 0.75 0.46150966] [0.69935053 0.25 0.96150966]] cellpar = Cell([[6.406560874165954, -2.046171745246158e-35, 0.0], [-1.6443587655665112e-35, 2.720335966625176, 0.0], [0.0, 0.0, 5.0246865233453395]]) forces = [[ 2.26001223e-09 2.68245837e-31 6.11395222e-09] [-2.26001223e-09 7.21818346e-45 6.11395222e-09] [-2.26001223e-09 -2.68245837e-31 -6.11395222e-09] [ 2.26001223e-09 5.36491673e-31 -6.11395222e-09] [-1.30233592e-09 2.68245837e-31 -1.00468197e-09] [ 1.30233592e-09 -5.36491673e-31 -1.00468197e-09] [ 1.30233592e-09 8.04737510e-31 1.00468197e-09] [-1.30233592e-09 5.36491673e-31 1.00468197e-09] [-1.40603384e-09 5.36491673e-31 -3.49956780e-09] [ 1.40603384e-09 5.36491673e-31 -3.49956780e-09] [ 1.40603384e-09 1.07298335e-30 3.49956780e-09] [-1.40603384e-09 -1.07298335e-30 3.49956780e-09]] stress = [ 2.59689106e-10 -7.07921733e-12 -1.47483239e-10 0.00000000e+00 0.00000000e+00 1.57745547e-45] energy per atom = -17.560601077078477 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.64837369 0.25 0.65346583] [0.55137193 0.25 0.11216446] [0.43393207 0.25 0.84022001]] spacegroup = 62 cell = [[6.5854, 0, 0], [0, 3.9901, 0], [0, 0, 6.3967]] ========================================= Step Time Energy fmax BFGS: 0 15:50:46 61.605268 107.7362 BFGS: 1 15:50:46 35.176906 95.6126 BFGS: 2 15:50:46 17.139727 74.7169 BFGS: 3 15:50:46 4.264637 57.9684 BFGS: 4 15:50:46 -5.199065 52.0318 BFGS: 5 15:50:47 -15.285144 44.7441 BFGS: 6 15:50:47 -23.723348 41.1835 BFGS: 7 15:50:47 -31.395779 38.8927 BFGS: 8 15:50:47 -38.570338 36.5850 BFGS: 9 15:50:47 -45.309252 34.2151 BFGS: 10 15:50:48 -51.604291 31.7535 BFGS: 11 15:50:48 -57.423918 29.2051 BFGS: 12 15:50:48 -62.738968 26.5997 BFGS: 13 15:50:49 -67.534706 23.9929 BFGS: 14 15:50:49 -71.816062 21.4563 BFGS: 15 15:50:49 -75.498779 19.1365 BFGS: 16 15:50:49 -78.691204 17.0654 BFGS: 17 15:50:49 -81.555792 15.2298 BFGS: 18 15:50:49 -84.229099 13.5871 BFGS: 19 15:50:49 -86.795148 12.1487 BFGS: 20 15:50:49 -89.241754 11.0578 BFGS: 21 15:50:49 -91.626749 10.3278 BFGS: 22 15:50:49 -93.885484 9.6695 BFGS: 23 15:50:49 -96.018358 9.0541 BFGS: 24 15:50:49 -98.042361 8.4498 BFGS: 25 15:50:49 -99.948793 7.8421 BFGS: 26 15:50:49 -101.725526 7.2091 BFGS: 27 15:50:49 -103.354042 7.2387 BFGS: 28 15:50:49 -104.805723 6.9660 BFGS: 29 15:50:49 -106.066890 6.3480 BFGS: 30 15:50:50 -107.125841 5.3110 BFGS: 31 15:50:50 -107.911149 5.2736 BFGS: 32 15:50:51 -108.517697 5.2284 BFGS: 33 15:50:52 -109.108394 5.1226 BFGS: 34 15:50:52 -109.757426 5.5940 BFGS: 35 15:50:53 -111.134485 5.8799 BFGS: 36 15:50:54 -112.498886 6.5622 BFGS: 37 15:50:54 -113.857430 7.2603 BFGS: 38 15:50:55 -115.203637 7.9712 BFGS: 39 15:50:55 -116.538352 9.3339 BFGS: 40 15:50:56 -117.866385 10.5783 BFGS: 41 15:50:56 -119.066506 11.5575 BFGS: 42 15:50:57 -120.180366 12.3405 BFGS: 43 15:50:57 -121.240253 12.9703 BFGS: 44 15:50:58 -122.268148 13.5065 BFGS: 45 15:50:58 -123.281298 13.9842 BFGS: 46 15:50:59 -124.294569 14.4306 BFGS: 47 15:50:59 -125.319548 14.8530 BFGS: 48 15:50:59 -126.367905 15.2461 BFGS: 49 15:51:00 -127.443578 15.6159 BFGS: 50 15:51:00 -128.554159 15.9667 BFGS: 51 15:51:00 -129.703983 16.2969 BFGS: 52 15:51:00 -130.901106 16.6089 BFGS: 53 15:51:01 -132.153311 16.9015 BFGS: 54 15:51:01 -133.505148 17.1456 BFGS: 55 15:51:02 -134.847219 17.3563 BFGS: 56 15:51:02 -136.154831 17.5094 BFGS: 57 15:51:02 -137.400197 17.5345 BFGS: 58 15:51:03 -138.517160 17.4317 BFGS: 59 15:51:03 -139.454563 17.1925 BFGS: 60 15:51:03 -140.201766 16.8367 BFGS: 61 15:51:04 -140.784511 16.4008 BFGS: 62 15:51:04 -141.252369 15.9625 BFGS: 63 15:51:04 -141.658514 15.5521 BFGS: 64 15:51:04 -142.039460 15.1669 BFGS: 65 15:51:05 -142.414067 14.8198 BFGS: 66 15:51:05 -142.790723 15.0388 BFGS: 67 15:51:05 -143.172467 15.4679 BFGS: 68 15:51:06 -143.559376 15.8792 BFGS: 69 15:51:06 -143.951354 16.2747 BFGS: 70 15:51:07 -144.347920 16.6547 BFGS: 71 15:51:07 -144.748130 17.0180 BFGS: 72 15:51:07 -145.151843 17.3607 BFGS: 73 15:51:08 -145.558465 17.6783 BFGS: 74 15:51:08 -145.967826 17.9648 BFGS: 75 15:51:08 -146.380159 18.2144 BFGS: 76 15:51:08 -146.795236 18.4211 BFGS: 77 15:51:08 -147.213549 18.5798 BFGS: 78 15:51:08 -147.635315 18.6841 BFGS: 79 15:51:09 -148.061272 18.7346 BFGS: 80 15:51:09 -148.491553 18.7306 BFGS: 81 15:51:09 -148.927435 18.6791 BFGS: 82 15:51:10 -149.369899 18.8601 BFGS: 83 15:51:10 -149.818886 18.9841 BFGS: 84 15:51:11 -150.276128 19.0450 BFGS: 85 15:51:11 -150.740818 19.0502 BFGS: 86 15:51:11 -151.214287 18.9891 BFGS: 87 15:51:12 -151.697300 18.8545 BFGS: 88 15:51:12 -152.190744 18.6385 BFGS: 89 15:51:12 -152.700465 18.3150 BFGS: 90 15:51:13 -153.240201 17.8348 BFGS: 91 15:51:13 -153.844425 17.1205 BFGS: 92 15:51:13 -154.548110 16.0624 BFGS: 93 15:51:14 -155.241022 14.8983 BFGS: 94 15:51:14 -155.994140 14.0264 BFGS: 95 15:51:14 -156.816444 13.6250 BFGS: 96 15:51:15 -157.702219 13.2952 BFGS: 97 15:51:15 -158.643655 13.0387 BFGS: 98 15:51:16 -159.632074 12.8259 BFGS: 99 15:51:16 -160.615504 12.6515 BFGS: 100 15:51:16 -161.590293 12.4813 BFGS: 101 15:51:17 -162.554265 12.3066 BFGS: 102 15:51:17 -163.506959 12.1143 BFGS: 103 15:51:18 -164.447553 11.9036 BFGS: 104 15:51:18 -165.377872 11.6663 BFGS: 105 15:51:19 -166.299208 11.4068 BFGS: 106 15:51:19 -167.213346 11.1261 BFGS: 107 15:51:20 -168.122217 11.5533 BFGS: 108 15:51:20 -169.027024 12.0921 BFGS: 109 15:51:20 -169.929596 12.6033 BFGS: 110 15:51:20 -170.830283 13.0767 BFGS: 111 15:51:20 -171.728994 13.5141 BFGS: 112 15:51:20 -172.621486 13.8738 BFGS: 113 15:51:20 -173.503561 14.1616 BFGS: 114 15:51:20 -174.368323 14.3161 BFGS: 115 15:51:20 -175.207674 14.3217 BFGS: 116 15:51:20 -176.013286 14.0925 BFGS: 117 15:51:21 -176.788523 13.5196 BFGS: 118 15:51:21 -177.589959 12.3341 BFGS: 119 15:51:21 -178.316355 11.3098 BFGS: 120 15:51:21 -178.936758 10.9617 BFGS: 121 15:51:21 -179.485033 10.9906 BFGS: 122 15:51:21 -179.947383 11.2093 BFGS: 123 15:51:21 -180.371368 11.5680 BFGS: 124 15:51:21 -180.843697 12.0534 BFGS: 125 15:51:21 -181.415599 12.6055 BFGS: 126 15:51:21 -182.088344 13.1913 BFGS: 127 15:51:21 -182.804877 13.7107 BFGS: 128 15:51:21 -183.503937 14.0872 BFGS: 129 15:51:21 -184.131160 14.2711 BFGS: 130 15:51:21 -184.713045 14.3098 BFGS: 131 15:51:21 -185.268303 14.2478 BFGS: 132 15:51:21 -185.808323 14.0786 BFGS: 133 15:51:21 -186.340505 13.8449 BFGS: 134 15:51:21 -186.868937 13.5524 BFGS: 135 15:51:21 -187.395106 13.2162 BFGS: 136 15:51:21 -187.918303 12.8431 BFGS: 137 15:51:21 -188.437194 12.4458 BFGS: 138 15:51:22 -188.949566 12.0129 BFGS: 139 15:51:22 -189.451707 11.5539 BFGS: 140 15:51:22 -189.940205 11.0783 BFGS: 141 15:51:23 -190.410262 10.5782 BFGS: 142 15:51:23 -190.857992 10.0469 BFGS: 143 15:51:24 -191.279707 9.4928 BFGS: 144 15:51:24 -191.671178 8.9200 BFGS: 145 15:51:25 -192.028124 8.3280 BFGS: 146 15:51:26 -192.347110 7.7059 BFGS: 147 15:51:26 -192.625122 7.0611 BFGS: 148 15:51:26 -192.859078 6.4211 BFGS: 149 15:51:26 -193.046996 6.7137 BFGS: 150 15:51:27 -193.188537 7.0455 BFGS: 151 15:51:27 -193.285323 7.3971 BFGS: 152 15:51:27 -193.346426 7.7763 BFGS: 153 15:51:28 -193.389446 7.9479 BFGS: 154 15:51:28 -193.512289 8.1897 BFGS: 155 15:51:29 -193.754660 9.3030 BFGS: 156 15:51:29 -194.279879 11.1164 BFGS: 157 15:51:30 -194.791439 11.9330 BFGS: 158 15:51:30 -195.186379 11.8476 BFGS: 159 15:51:31 -195.354910 11.0437 BFGS: 160 15:51:31 -195.527042 9.8739 BFGS: 161 15:51:31 -195.620165 8.8298 BFGS: 162 15:51:32 -195.655986 9.0567 BFGS: 163 15:51:32 -195.708248 9.3177 BFGS: 164 15:51:32 -195.754243 9.5283 BFGS: 165 15:51:33 -195.819119 9.7528 BFGS: 166 15:51:33 -195.869070 9.8419 BFGS: 167 15:51:34 -195.898898 9.8029 BFGS: 168 15:51:35 -195.907615 9.7890 BFGS: 169 15:51:35 -195.912445 9.7510 BFGS: 170 15:51:36 -195.916451 9.7352 BFGS: 171 15:51:37 -195.923586 9.6858 BFGS: 172 15:51:37 -195.939316 9.6186 BFGS: 173 15:51:38 -195.968400 9.4863 BFGS: 174 15:51:38 -196.003949 9.3548 BFGS: 175 15:51:39 -196.029207 9.2299 BFGS: 176 15:51:39 -196.034316 9.1843 BFGS: 177 15:51:40 -196.035221 9.1988 BFGS: 178 15:51:40 -196.035821 9.2352 BFGS: 179 15:51:41 -196.035911 9.2518 BFGS: 180 15:51:41 -196.035937 9.2696 BFGS: 181 15:51:42 -196.035944 9.2733 BFGS: 182 15:51:42 -196.035956 9.2824 BFGS: 183 15:51:43 -196.035965 9.2867 BFGS: 184 15:51:44 -196.036003 9.2988 BFGS: 185 15:51:44 -196.036086 9.3149 BFGS: 186 15:51:44 -196.036319 9.3429 BFGS: 187 15:51:44 -196.036935 9.3865 BFGS: 188 15:51:44 -196.038539 9.4703 BFGS: 189 15:51:45 -196.041665 9.5472 BFGS: 190 15:51:46 -196.056040 9.7886 BFGS: 191 15:51:46 -196.083740 10.0212 BFGS: 192 15:51:46 -196.182128 10.4815 BFGS: 193 15:51:47 -196.404492 10.9119 BFGS: 194 15:51:48 -196.785898 10.9556 BFGS: 195 15:51:48 -197.389200 10.3839 BFGS: 196 15:51:49 -198.120984 9.2041 BFGS: 197 15:51:50 -198.749192 7.8361 BFGS: 198 15:51:50 -199.294380 6.3835 BFGS: 199 15:51:51 -199.737500 4.9590 BFGS: 200 15:51:51 -200.094455 3.5524 BFGS: 201 15:51:52 -200.360987 2.1798 BFGS: 202 15:51:52 -200.552302 1.0725 BFGS: 203 15:51:53 -200.618226 0.5823 BFGS: 204 15:51:53 -200.628712 0.3293 BFGS: 205 15:51:54 -200.636445 0.1808 BFGS: 206 15:51:54 -200.638099 0.0425 BFGS: 207 15:51:55 -200.638228 0.0090 BFGS: 208 15:51:55 -200.638230 0.0030 BFGS: 209 15:51:55 -200.638230 0.0003 BFGS: 210 15:51:55 -200.638230 0.0002 BFGS: 211 15:51:55 -200.638230 0.0001 BFGS: 212 15:51:56 -200.638230 0.0000 BFGS: 213 15:51:56 -200.638230 0.0000 BFGS: 214 15:51:56 -200.638230 0.0000 BFGS: 215 15:51:56 -200.638230 0.0000 BFGS: 216 15:51:56 -200.638230 0.0000 BFGS: 217 15:51:57 -200.638230 0.0000 BFGS: 218 15:51:57 -200.638230 0.0000 BFGS: 219 15:51:58 -200.638230 0.0000 BFGS: 220 15:51:58 -200.638230 0.0000 Minimization converged after 220 steps. Maximum force component: 9.335891646256413e-09 eV/Angstrom Maximum stress component: 3.4056471160434746e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.00000000e-01 2.50000000e-01 3.90593207e-01] [3.22963878e-12 7.50000000e-01 8.90593207e-01] [5.00000000e-01 7.50000000e-01 6.09406793e-01] [1.00000000e+00 2.50000000e-01 1.09406793e-01] [5.00000000e-01 2.50000000e-01 1.09406793e-01] [3.61044528e-12 7.50000000e-01 6.09406793e-01] [5.00000000e-01 7.50000000e-01 8.90593207e-01] [1.00000000e+00 2.50000000e-01 3.90593207e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[5.892780403463141, -6.542154224600103e-35, 0.0], [-1.1452252013194555e-34, 3.060554820132105, 0.0], [0.0, 0.0, 4.822568824291394]]) forces = [[ 4.13989122e-09 4.82870409e-30 2.59314590e-09] [-4.13989122e-09 -7.24305614e-30 2.59314590e-09] [-4.13989122e-09 -4.82870409e-30 -2.59314590e-09] [ 4.13989122e-09 2.41435205e-30 -2.59314590e-09] [ 4.72689029e-09 -2.41435205e-30 -3.47297619e-09] [-4.72689029e-09 -4.82870409e-30 -3.47297619e-09] [-4.72689029e-09 7.24305614e-30 3.47297619e-09] [ 4.72689029e-09 4.82870409e-30 3.47297619e-09] [ 9.33589165e-09 -1.93148164e-29 2.01632320e-09] [-9.33589165e-09 9.65740818e-30 2.01632320e-09] [-9.33589165e-09 1.03646901e-43 -2.01632320e-09] [ 9.33589165e-09 -9.65740818e-30 -2.01632320e-09]] stress = [ 3.07662390e-10 1.65459002e-10 -3.40564712e-10 0.00000000e+00 0.00000000e+00 9.84228658e-45] energy per atom = -16.719852536079102 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_62_2c_c, while relaxed is A2B_oC6_65_h_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.