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 10:54:07 -110.775551 32.092721 BFGS: 1 10:54:08 -120.357648 19.033579 BFGS: 2 10:54:08 -125.601499 16.355048 BFGS: 3 10:54:08 -128.723509 14.113211 BFGS: 4 10:54:08 -131.612520 12.715622 BFGS: 5 10:54:08 -134.108859 11.032910 BFGS: 6 10:54:08 -136.355709 9.732777 BFGS: 7 10:54:08 -138.429613 8.467221 BFGS: 8 10:54:08 -140.341576 7.198760 BFGS: 9 10:54:08 -142.093920 5.900776 BFGS: 10 10:54:08 -143.674917 4.559846 BFGS: 11 10:54:08 -145.071962 3.728963 BFGS: 12 10:54:08 -146.277902 3.633938 BFGS: 13 10:54:08 -147.308756 3.267652 BFGS: 14 10:54:08 -148.229919 3.867979 BFGS: 15 10:54:08 -148.976714 4.638833 BFGS: 16 10:54:08 -149.693481 5.352448 BFGS: 17 10:54:09 -150.551008 6.104336 BFGS: 18 10:54:09 -151.571445 6.912114 BFGS: 19 10:54:09 -152.730483 7.721743 BFGS: 20 10:54:09 -154.063678 8.564078 BFGS: 21 10:54:09 -155.622378 9.458348 BFGS: 22 10:54:09 -157.479708 10.424092 BFGS: 23 10:54:09 -159.724257 11.452742 BFGS: 24 10:54:09 -162.453836 12.499940 BFGS: 25 10:54:09 -165.718457 13.361533 BFGS: 26 10:54:09 -169.361447 13.512217 BFGS: 27 10:54:09 -172.495753 12.129699 BFGS: 28 10:54:09 -174.392483 10.269245 BFGS: 29 10:54:09 -175.776738 8.995225 BFGS: 30 10:54:09 -176.979387 8.060078 BFGS: 31 10:54:10 -178.022715 7.306332 BFGS: 32 10:54:10 -178.971722 6.611480 BFGS: 33 10:54:10 -179.863999 5.962865 BFGS: 34 10:54:10 -180.719371 5.333369 BFGS: 35 10:54:10 -181.548698 5.115287 BFGS: 36 10:54:10 -182.364300 5.394580 BFGS: 37 10:54:10 -183.173327 5.676834 BFGS: 38 10:54:10 -183.978928 5.968884 BFGS: 39 10:54:10 -184.786069 6.269093 BFGS: 40 10:54:10 -185.593357 6.582854 BFGS: 41 10:54:10 -186.403047 6.909084 BFGS: 42 10:54:10 -187.215655 7.238634 BFGS: 43 10:54:11 -188.030226 7.609368 BFGS: 44 10:54:11 -188.848715 7.963795 BFGS: 45 10:54:11 -189.663949 8.337970 BFGS: 46 10:54:11 -190.473586 8.691714 BFGS: 47 10:54:11 -191.267564 9.072906 BFGS: 48 10:54:11 -192.044728 9.411984 BFGS: 49 10:54:11 -192.795690 9.750487 BFGS: 50 10:54:11 -193.479467 10.002206 BFGS: 51 10:54:11 -194.094130 10.237875 BFGS: 52 10:54:11 -194.643965 10.351876 BFGS: 53 10:54:11 -195.144046 10.487497 BFGS: 54 10:54:11 -195.601396 10.473119 BFGS: 55 10:54:12 -196.029766 10.539778 BFGS: 56 10:54:12 -196.433108 10.417078 BFGS: 57 10:54:12 -196.820529 10.436178 BFGS: 58 10:54:12 -197.193972 10.280194 BFGS: 59 10:54:12 -197.559273 10.195417 BFGS: 60 10:54:12 -197.918401 10.020934 BFGS: 61 10:54:12 -198.273328 9.866185 BFGS: 62 10:54:12 -198.626482 9.670704 BFGS: 63 10:54:12 -198.977662 9.493115 BFGS: 64 10:54:13 -199.328498 9.480906 BFGS: 65 10:54:13 -199.678850 9.460312 BFGS: 66 10:54:13 -200.029044 9.583610 BFGS: 67 10:54:13 -200.379093 9.682390 BFGS: 68 10:54:14 -200.728973 9.776524 BFGS: 69 10:54:14 -201.078784 9.849810 BFGS: 70 10:54:14 -201.428553 9.917615 BFGS: 71 10:54:14 -201.777273 9.967016 BFGS: 72 10:54:14 -202.125975 10.009192 BFGS: 73 10:54:15 -202.473695 10.038257 BFGS: 74 10:54:15 -202.820485 10.055736 BFGS: 75 10:54:15 -203.165285 10.059464 BFGS: 76 10:54:15 -203.508156 10.051451 BFGS: 77 10:54:16 -203.848833 10.026656 BFGS: 78 10:54:16 -204.187165 9.995027 BFGS: 79 10:54:16 -204.522713 9.948644 BFGS: 80 10:54:16 -204.855819 9.887599 BFGS: 81 10:54:16 -205.184674 9.807616 BFGS: 82 10:54:16 -205.510563 9.712731 BFGS: 83 10:54:16 -205.833118 9.597366 BFGS: 84 10:54:17 -206.150921 9.454466 BFGS: 85 10:54:17 -206.464798 9.284731 BFGS: 86 10:54:17 -206.774297 9.075667 BFGS: 87 10:54:17 -207.080807 8.821168 BFGS: 88 10:54:17 -207.382581 8.507434 BFGS: 89 10:54:17 -207.681111 8.109434 BFGS: 90 10:54:17 -207.978122 7.687111 BFGS: 91 10:54:17 -208.256566 7.737138 BFGS: 92 10:54:17 -208.523916 7.767490 BFGS: 93 10:54:17 -208.818361 7.809965 BFGS: 94 10:54:17 -209.112173 7.454553 BFGS: 95 10:54:17 -209.303709 7.171256 BFGS: 96 10:54:18 -209.463535 6.879973 BFGS: 97 10:54:18 -209.597580 6.567543 BFGS: 98 10:54:18 -209.705853 6.215247 BFGS: 99 10:54:18 -209.787232 5.814692 BFGS: 100 10:54:18 -209.841252 5.380531 BFGS: 101 10:54:18 -209.870225 4.842173 BFGS: 102 10:54:18 -209.887325 4.645046 BFGS: 103 10:54:18 -210.003604 3.482581 BFGS: 104 10:54:18 -210.166770 3.031002 BFGS: 105 10:54:19 -210.424982 1.971513 BFGS: 106 10:54:19 -210.561356 1.271926 BFGS: 107 10:54:19 -210.656661 1.052636 BFGS: 108 10:54:19 -210.713078 0.571949 BFGS: 109 10:54:19 -210.722986 0.617433 BFGS: 110 10:54:19 -210.725503 0.173249 BFGS: 111 10:54:19 -210.726331 0.122745 BFGS: 112 10:54:19 -210.727109 0.056735 BFGS: 113 10:54:19 -210.727188 0.031806 BFGS: 114 10:54:20 -210.727211 0.006892 BFGS: 115 10:54:20 -210.727213 0.002963 BFGS: 116 10:54:20 -210.727213 0.001277 BFGS: 117 10:54:20 -210.727213 0.000521 BFGS: 118 10:54:20 -210.727213 0.000090 BFGS: 119 10:54:20 -210.727213 0.000029 BFGS: 120 10:54:20 -210.727213 0.000009 BFGS: 121 10:54:20 -210.727213 0.000002 BFGS: 122 10:54:20 -210.727213 0.000000 BFGS: 123 10:54:21 -210.727213 0.000000 BFGS: 124 10:54:21 -210.727213 0.000000 BFGS: 125 10:54:21 -210.727213 0.000000 BFGS: 126 10:54:21 -210.727213 0.000000 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 10:54:23 61.605268 107.736211 BFGS: 1 10:54:23 35.176906 95.612566 BFGS: 2 10:54:23 17.139727 74.716890 BFGS: 3 10:54:23 4.264637 57.968385 BFGS: 4 10:54:23 -5.199065 52.031757 BFGS: 5 10:54:23 -15.285144 44.744056 BFGS: 6 10:54:23 -23.723348 41.183531 BFGS: 7 10:54:23 -31.395779 38.892673 BFGS: 8 10:54:23 -38.570338 36.585042 BFGS: 9 10:54:23 -45.309252 34.215121 BFGS: 10 10:54:23 -51.604291 31.753514 BFGS: 11 10:54:23 -57.423918 29.205056 BFGS: 12 10:54:23 -62.738968 26.599685 BFGS: 13 10:54:23 -67.534706 23.992902 BFGS: 14 10:54:23 -71.816062 21.456293 BFGS: 15 10:54:23 -75.498779 19.136534 BFGS: 16 10:54:23 -78.691204 17.065350 BFGS: 17 10:54:23 -81.555792 15.229781 BFGS: 18 10:54:23 -84.229099 13.587149 BFGS: 19 10:54:23 -86.795148 12.148739 BFGS: 20 10:54:24 -89.241754 11.057774 BFGS: 21 10:54:24 -91.626749 10.327782 BFGS: 22 10:54:24 -93.885484 9.669490 BFGS: 23 10:54:24 -96.018358 9.054117 BFGS: 24 10:54:24 -98.042361 8.449800 BFGS: 25 10:54:24 -99.948793 7.842057 BFGS: 26 10:54:24 -101.725526 7.209147 BFGS: 27 10:54:24 -103.354042 7.238727 BFGS: 28 10:54:24 -104.805723 6.966015 BFGS: 29 10:54:24 -106.066890 6.348018 BFGS: 30 10:54:24 -107.125841 5.310990 BFGS: 31 10:54:24 -107.911149 5.273633 BFGS: 32 10:54:25 -108.517697 5.228419 BFGS: 33 10:54:25 -109.108394 5.122578 BFGS: 34 10:54:25 -109.757426 5.594018 BFGS: 35 10:54:25 -111.134485 5.879943 BFGS: 36 10:54:25 -112.498886 6.562230 BFGS: 37 10:54:25 -113.857430 7.260301 BFGS: 38 10:54:25 -115.203637 7.971225 BFGS: 39 10:54:25 -116.538352 9.333885 BFGS: 40 10:54:25 -117.866385 10.578254 BFGS: 41 10:54:25 -119.066506 11.557515 BFGS: 42 10:54:25 -120.180366 12.340500 BFGS: 43 10:54:25 -121.240253 12.970252 BFGS: 44 10:54:26 -122.268148 13.506494 BFGS: 45 10:54:26 -123.281298 13.984225 BFGS: 46 10:54:26 -124.294569 14.430570 BFGS: 47 10:54:26 -125.319548 14.852990 BFGS: 48 10:54:26 -126.367905 15.246070 BFGS: 49 10:54:26 -127.443578 15.615909 BFGS: 50 10:54:26 -128.554159 15.966722 BFGS: 51 10:54:26 -129.703983 16.296856 BFGS: 52 10:54:26 -130.901106 16.608887 BFGS: 53 10:54:26 -132.153311 16.901506 BFGS: 54 10:54:26 -133.505148 17.145592 BFGS: 55 10:54:27 -134.847219 17.356267 BFGS: 56 10:54:27 -136.154831 17.509365 BFGS: 57 10:54:27 -137.400197 17.534540 BFGS: 58 10:54:27 -138.517160 17.431740 BFGS: 59 10:54:27 -139.454563 17.192465 BFGS: 60 10:54:27 -140.201766 16.836722 BFGS: 61 10:54:27 -140.784511 16.400810 BFGS: 62 10:54:27 -141.252369 15.962513 BFGS: 63 10:54:27 -141.658514 15.552143 BFGS: 64 10:54:27 -142.039460 15.166853 BFGS: 65 10:54:28 -142.414067 14.819844 BFGS: 66 10:54:28 -142.790723 15.038794 BFGS: 67 10:54:28 -143.172467 15.467932 BFGS: 68 10:54:28 -143.559376 15.879232 BFGS: 69 10:54:28 -143.951354 16.274651 BFGS: 70 10:54:28 -144.347920 16.654652 BFGS: 71 10:54:28 -144.748130 17.017981 BFGS: 72 10:54:28 -145.151843 17.360740 BFGS: 73 10:54:29 -145.558465 17.678264 BFGS: 74 10:54:29 -145.967826 17.964821 BFGS: 75 10:54:29 -146.380159 18.214389 BFGS: 76 10:54:29 -146.795236 18.421112 BFGS: 77 10:54:29 -147.213549 18.579813 BFGS: 78 10:54:29 -147.635315 18.684109 BFGS: 79 10:54:29 -148.061272 18.734641 BFGS: 80 10:54:29 -148.491553 18.730561 BFGS: 81 10:54:29 -148.927435 18.679073 BFGS: 82 10:54:30 -149.369899 18.860076 BFGS: 83 10:54:30 -149.818886 18.984137 BFGS: 84 10:54:30 -150.276128 19.045021 BFGS: 85 10:54:30 -150.740818 19.050186 BFGS: 86 10:54:30 -151.214287 18.989061 BFGS: 87 10:54:30 -151.697300 18.854479 BFGS: 88 10:54:30 -152.190744 18.638475 BFGS: 89 10:54:30 -152.700465 18.315006 BFGS: 90 10:54:30 -153.240201 17.834788 BFGS: 91 10:54:31 -153.844425 17.120469 BFGS: 92 10:54:31 -154.548110 16.062445 BFGS: 93 10:54:31 -155.241022 14.898289 BFGS: 94 10:54:31 -155.994140 14.026438 BFGS: 95 10:54:31 -156.816444 13.624992 BFGS: 96 10:54:31 -157.702219 13.295184 BFGS: 97 10:54:31 -158.643655 13.038672 BFGS: 98 10:54:31 -159.632074 12.825916 BFGS: 99 10:54:31 -160.615504 12.651523 BFGS: 100 10:54:32 -161.590293 12.481272 BFGS: 101 10:54:32 -162.554265 12.306570 BFGS: 102 10:54:32 -163.506959 12.114312 BFGS: 103 10:54:32 -164.447553 11.903573 BFGS: 104 10:54:32 -165.377872 11.666348 BFGS: 105 10:54:32 -166.299208 11.406788 BFGS: 106 10:54:32 -167.213346 11.126060 BFGS: 107 10:54:32 -168.122217 11.553288 BFGS: 108 10:54:32 -169.027024 12.092112 BFGS: 109 10:54:32 -169.929596 12.603329 BFGS: 110 10:54:33 -170.830283 13.076725 BFGS: 111 10:54:33 -171.728994 13.514071 BFGS: 112 10:54:33 -172.621486 13.873806 BFGS: 113 10:54:33 -173.503561 14.161611 BFGS: 114 10:54:33 -174.368323 14.316130 BFGS: 115 10:54:33 -175.207674 14.321662 BFGS: 116 10:54:33 -176.013286 14.092490 BFGS: 117 10:54:33 -176.788523 13.519575 BFGS: 118 10:54:33 -177.589959 12.334111 BFGS: 119 10:54:33 -178.316355 11.309849 BFGS: 120 10:54:34 -178.936758 10.961694 BFGS: 121 10:54:34 -179.485033 10.990561 BFGS: 122 10:54:34 -179.947383 11.209285 BFGS: 123 10:54:34 -180.371368 11.568021 BFGS: 124 10:54:34 -180.843697 12.053352 BFGS: 125 10:54:34 -181.415599 12.605539 BFGS: 126 10:54:34 -182.088344 13.191288 BFGS: 127 10:54:34 -182.804877 13.710735 BFGS: 128 10:54:34 -183.503937 14.087201 BFGS: 129 10:54:35 -184.131160 14.271086 BFGS: 130 10:54:35 -184.713045 14.309840 BFGS: 131 10:54:35 -185.268303 14.247843 BFGS: 132 10:54:35 -185.808323 14.078555 BFGS: 133 10:54:35 -186.340505 13.844932 BFGS: 134 10:54:35 -186.868937 13.552425 BFGS: 135 10:54:35 -187.395106 13.216156 BFGS: 136 10:54:35 -187.918303 12.843128 BFGS: 137 10:54:35 -188.437194 12.445821 BFGS: 138 10:54:35 -188.949566 12.012924 BFGS: 139 10:54:36 -189.451707 11.553889 BFGS: 140 10:54:36 -189.940205 11.078269 BFGS: 141 10:54:36 -190.410262 10.578241 BFGS: 142 10:54:36 -190.857992 10.046877 BFGS: 143 10:54:36 -191.279707 9.492800 BFGS: 144 10:54:36 -191.671178 8.920027 BFGS: 145 10:54:36 -192.028124 8.328022 BFGS: 146 10:54:36 -192.347110 7.705872 BFGS: 147 10:54:36 -192.625122 7.061108 BFGS: 148 10:54:37 -192.859078 6.421147 BFGS: 149 10:54:37 -193.046996 6.713734 BFGS: 150 10:54:37 -193.188537 7.045453 BFGS: 151 10:54:37 -193.285323 7.397073 BFGS: 152 10:54:37 -193.346426 7.776293 BFGS: 153 10:54:37 -193.389446 7.947874 BFGS: 154 10:54:37 -193.512289 8.189719 BFGS: 155 10:54:37 -193.754660 9.302956 BFGS: 156 10:54:37 -194.279879 11.116430 BFGS: 157 10:54:38 -194.791439 11.932977 BFGS: 158 10:54:38 -195.186379 11.847590 BFGS: 159 10:54:38 -195.354910 11.043743 BFGS: 160 10:54:38 -195.527042 9.873914 BFGS: 161 10:54:38 -195.620165 8.829777 BFGS: 162 10:54:38 -195.655986 9.056718 BFGS: 163 10:54:38 -195.708248 9.317663 BFGS: 164 10:54:38 -195.754243 9.528270 BFGS: 165 10:54:38 -195.819119 9.752809 BFGS: 166 10:54:39 -195.869070 9.841925 BFGS: 167 10:54:39 -195.898898 9.802915 BFGS: 168 10:54:39 -195.907615 9.789028 BFGS: 169 10:54:39 -195.912445 9.750968 BFGS: 170 10:54:39 -195.916451 9.735220 BFGS: 171 10:54:39 -195.923586 9.685768 BFGS: 172 10:54:39 -195.939316 9.618563 BFGS: 173 10:54:39 -195.968400 9.486299 BFGS: 174 10:54:39 -196.003949 9.354778 BFGS: 175 10:54:40 -196.029207 9.229945 BFGS: 176 10:54:40 -196.034316 9.184339 BFGS: 177 10:54:40 -196.035221 9.198780 BFGS: 178 10:54:40 -196.035821 9.235239 BFGS: 179 10:54:40 -196.035911 9.251785 BFGS: 180 10:54:40 -196.035937 9.269630 BFGS: 181 10:54:40 -196.035944 9.273328 BFGS: 182 10:54:40 -196.035956 9.282449 BFGS: 183 10:54:40 -196.035965 9.286687 BFGS: 184 10:54:41 -196.036003 9.298791 BFGS: 185 10:54:41 -196.036086 9.314883 BFGS: 186 10:54:41 -196.036319 9.342915 BFGS: 187 10:54:41 -196.036935 9.386523 BFGS: 188 10:54:41 -196.038539 9.470336 BFGS: 189 10:54:41 -196.041665 9.547230 BFGS: 190 10:54:41 -196.056040 9.788584 BFGS: 191 10:54:41 -196.083740 10.021183 BFGS: 192 10:54:41 -196.182128 10.481474 BFGS: 193 10:54:42 -196.404492 10.911895 BFGS: 194 10:54:42 -196.785898 10.955627 BFGS: 195 10:54:42 -197.389200 10.383895 BFGS: 196 10:54:42 -198.120984 9.204130 BFGS: 197 10:54:42 -198.749192 7.836100 BFGS: 198 10:54:42 -199.294380 6.383529 BFGS: 199 10:54:42 -199.737500 4.958957 BFGS: 200 10:54:42 -200.094455 3.552360 BFGS: 201 10:54:43 -200.360987 2.179808 BFGS: 202 10:54:43 -200.552302 1.072461 BFGS: 203 10:54:43 -200.618226 0.582329 BFGS: 204 10:54:43 -200.628712 0.329290 BFGS: 205 10:54:43 -200.636445 0.180799 BFGS: 206 10:54:43 -200.638099 0.042460 BFGS: 207 10:54:43 -200.638228 0.009002 BFGS: 208 10:54:43 -200.638230 0.002995 BFGS: 209 10:54:43 -200.638230 0.000336 BFGS: 210 10:54:43 -200.638230 0.000198 BFGS: 211 10:54:43 -200.638230 0.000076 BFGS: 212 10:54:43 -200.638230 0.000029 BFGS: 213 10:54:44 -200.638230 0.000009 BFGS: 214 10:54:44 -200.638230 0.000003 BFGS: 215 10:54:44 -200.638230 0.000001 BFGS: 216 10:54:44 -200.638230 0.000000 BFGS: 217 10:54:44 -200.638230 0.000000 BFGS: 218 10:54:44 -200.638230 0.000000 BFGS: 219 10:54:44 -200.638230 0.000000 BFGS: 220 10:54:44 -200.638230 0.000000 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.