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 17:01:07 -110.775551 32.092721 BFGS: 1 17:01:07 -120.357648 19.033579 BFGS: 2 17:01:08 -125.601499 16.355048 BFGS: 3 17:01:08 -128.723509 14.113211 BFGS: 4 17:01:09 -131.612520 12.715622 BFGS: 5 17:01:09 -134.108859 11.032910 BFGS: 6 17:01:09 -136.355709 9.732777 BFGS: 7 17:01:09 -138.429613 8.467221 BFGS: 8 17:01:10 -140.341576 7.198760 BFGS: 9 17:01:10 -142.093920 5.900776 BFGS: 10 17:01:10 -143.674917 4.559846 BFGS: 11 17:01:10 -145.071962 3.728963 BFGS: 12 17:01:10 -146.277902 3.633938 BFGS: 13 17:01:10 -147.308756 3.267652 BFGS: 14 17:01:10 -148.229919 3.867979 BFGS: 15 17:01:10 -148.976714 4.638833 BFGS: 16 17:01:10 -149.693481 5.352448 BFGS: 17 17:01:10 -150.551008 6.104336 BFGS: 18 17:01:10 -151.571445 6.912114 BFGS: 19 17:01:10 -152.730483 7.721743 BFGS: 20 17:01:10 -154.063678 8.564078 BFGS: 21 17:01:11 -155.622378 9.458348 BFGS: 22 17:01:11 -157.479708 10.424092 BFGS: 23 17:01:11 -159.724257 11.452742 BFGS: 24 17:01:11 -162.453836 12.499940 BFGS: 25 17:01:11 -165.718457 13.361533 BFGS: 26 17:01:11 -169.361447 13.512217 BFGS: 27 17:01:11 -172.495753 12.129699 BFGS: 28 17:01:11 -174.392483 10.269245 BFGS: 29 17:01:11 -175.776738 8.995225 BFGS: 30 17:01:11 -176.979387 8.060078 BFGS: 31 17:01:11 -178.022715 7.306332 BFGS: 32 17:01:11 -178.971722 6.611480 BFGS: 33 17:01:11 -179.863999 5.962865 BFGS: 34 17:01:12 -180.719371 5.333369 BFGS: 35 17:01:13 -181.548698 5.115287 BFGS: 36 17:01:14 -182.364300 5.394580 BFGS: 37 17:01:14 -183.173327 5.676834 BFGS: 38 17:01:15 -183.978928 5.968884 BFGS: 39 17:01:16 -184.786069 6.269093 BFGS: 40 17:01:17 -185.593357 6.582854 BFGS: 41 17:01:18 -186.403047 6.909084 BFGS: 42 17:01:19 -187.215655 7.238634 BFGS: 43 17:01:19 -188.030226 7.609368 BFGS: 44 17:01:20 -188.848715 7.963795 BFGS: 45 17:01:21 -189.663949 8.337970 BFGS: 46 17:01:21 -190.473586 8.691714 BFGS: 47 17:01:22 -191.267564 9.072906 BFGS: 48 17:01:22 -192.044728 9.411984 BFGS: 49 17:01:23 -192.795690 9.750487 BFGS: 50 17:01:23 -193.479467 10.002206 BFGS: 51 17:01:24 -194.094130 10.237875 BFGS: 52 17:01:25 -194.643965 10.351876 BFGS: 53 17:01:26 -195.144046 10.487497 BFGS: 54 17:01:26 -195.601396 10.473119 BFGS: 55 17:01:26 -196.029766 10.539778 BFGS: 56 17:01:27 -196.433108 10.417078 BFGS: 57 17:01:27 -196.820529 10.436178 BFGS: 58 17:01:28 -197.193972 10.280194 BFGS: 59 17:01:28 -197.559273 10.195417 BFGS: 60 17:01:29 -197.918401 10.020934 BFGS: 61 17:01:30 -198.273328 9.866185 BFGS: 62 17:01:31 -198.626482 9.670704 BFGS: 63 17:01:32 -198.977662 9.493115 BFGS: 64 17:01:33 -199.328498 9.480906 BFGS: 65 17:01:34 -199.678850 9.460312 BFGS: 66 17:01:35 -200.029044 9.583610 BFGS: 67 17:01:35 -200.379093 9.682390 BFGS: 68 17:01:36 -200.728973 9.776524 BFGS: 69 17:01:37 -201.078784 9.849810 BFGS: 70 17:01:38 -201.428553 9.917615 BFGS: 71 17:01:38 -201.777273 9.967016 BFGS: 72 17:01:39 -202.125975 10.009192 BFGS: 73 17:01:40 -202.473695 10.038257 BFGS: 74 17:01:40 -202.820485 10.055736 BFGS: 75 17:01:41 -203.165285 10.059464 BFGS: 76 17:01:41 -203.508156 10.051451 BFGS: 77 17:01:43 -203.848833 10.026656 BFGS: 78 17:01:43 -204.187165 9.995027 BFGS: 79 17:01:44 -204.522713 9.948644 BFGS: 80 17:01:44 -204.855819 9.887599 BFGS: 81 17:01:45 -205.184674 9.807616 BFGS: 82 17:01:46 -205.510563 9.712731 BFGS: 83 17:01:47 -205.833118 9.597366 BFGS: 84 17:01:48 -206.150921 9.454466 BFGS: 85 17:01:48 -206.464798 9.284731 BFGS: 86 17:01:49 -206.774297 9.075667 BFGS: 87 17:01:50 -207.080807 8.821168 BFGS: 88 17:01:50 -207.382581 8.507434 BFGS: 89 17:01:51 -207.681111 8.109434 BFGS: 90 17:01:51 -207.978122 7.687111 BFGS: 91 17:01:52 -208.256566 7.737138 BFGS: 92 17:01:53 -208.523916 7.767490 BFGS: 93 17:01:54 -208.818361 7.809965 BFGS: 94 17:01:55 -209.112173 7.454553 BFGS: 95 17:01:56 -209.303709 7.171256 BFGS: 96 17:01:57 -209.463535 6.879973 BFGS: 97 17:01:58 -209.597580 6.567543 BFGS: 98 17:01:58 -209.705853 6.215247 BFGS: 99 17:01:59 -209.787232 5.814692 BFGS: 100 17:01:59 -209.841252 5.380531 BFGS: 101 17:01:59 -209.870225 4.842173 BFGS: 102 17:02:00 -209.887325 4.645046 BFGS: 103 17:02:00 -210.003604 3.482581 BFGS: 104 17:02:00 -210.166770 3.031002 BFGS: 105 17:02:01 -210.424982 1.971513 BFGS: 106 17:02:01 -210.561356 1.271926 BFGS: 107 17:02:01 -210.656661 1.052636 BFGS: 108 17:02:02 -210.713078 0.571949 BFGS: 109 17:02:02 -210.722986 0.617433 BFGS: 110 17:02:02 -210.725503 0.173249 BFGS: 111 17:02:03 -210.726331 0.122745 BFGS: 112 17:02:03 -210.727109 0.056735 BFGS: 113 17:02:03 -210.727188 0.031806 BFGS: 114 17:02:03 -210.727211 0.006892 BFGS: 115 17:02:04 -210.727213 0.002963 BFGS: 116 17:02:04 -210.727213 0.001277 BFGS: 117 17:02:04 -210.727213 0.000521 BFGS: 118 17:02:04 -210.727213 0.000090 BFGS: 119 17:02:04 -210.727213 0.000029 BFGS: 120 17:02:05 -210.727213 0.000009 BFGS: 121 17:02:05 -210.727213 0.000002 BFGS: 122 17:02:05 -210.727213 0.000000 BFGS: 123 17:02:06 -210.727213 0.000000 BFGS: 124 17:02:06 -210.727213 0.000000 BFGS: 125 17:02:06 -210.727213 0.000000 BFGS: 126 17:02:06 -210.727213 0.000000 Minimization converged after 126 steps. Maximum force component: 6.114054309819435e-09 eV/Angstrom Maximum stress component: 2.596852144207347e-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, -3.832461668274504e-35, 0.0], [-4.710730671804047e-35, 2.720335966625176, 0.0], [0.0, 0.0, 5.024686523345338]]) forces = [[ 2.25997542e-09 6.43790008e-30 6.11405431e-09] [-2.25997542e-09 2.14596669e-30 6.11405431e-09] [-2.25997542e-09 -2.14596669e-30 -6.11405431e-09] [ 2.25997542e-09 -2.14596669e-30 -6.11405431e-09] [-1.30237995e-09 4.29193339e-30 -1.00479375e-09] [ 1.30237995e-09 -2.14596669e-30 -1.00479375e-09] [ 1.30237995e-09 -7.79095264e-45 1.00479375e-09] [-1.30237995e-09 2.14596669e-30 1.00479375e-09] [-1.40610861e-09 -4.29193339e-30 -3.49958077e-09] [ 1.40610861e-09 1.28758002e-29 -3.49958077e-09] [ 1.40610861e-09 1.28758002e-29 3.49958077e-09] [-1.40610861e-09 -4.29193339e-30 3.49958077e-09]] stress = [ 2.59685214e-10 -7.08231721e-12 -1.47502840e-10 0.00000000e+00 0.00000000e+00 -4.52640003e-32] energy per atom = -17.560601077078484 =============================================== ==== 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 17:02:08 61.605268 107.736211 BFGS: 1 17:02:08 35.176906 95.612566 BFGS: 2 17:02:08 17.139727 74.716890 BFGS: 3 17:02:08 4.264637 57.968385 BFGS: 4 17:02:08 -5.199065 52.031757 BFGS: 5 17:02:08 -15.285144 44.744056 BFGS: 6 17:02:08 -23.723348 41.183531 BFGS: 7 17:02:08 -31.395779 38.892673 BFGS: 8 17:02:08 -38.570338 36.585042 BFGS: 9 17:02:08 -45.309252 34.215121 BFGS: 10 17:02:08 -51.604291 31.753514 BFGS: 11 17:02:08 -57.423918 29.205056 BFGS: 12 17:02:08 -62.738968 26.599685 BFGS: 13 17:02:08 -67.534706 23.992902 BFGS: 14 17:02:08 -71.816062 21.456293 BFGS: 15 17:02:08 -75.498779 19.136534 BFGS: 16 17:02:08 -78.691204 17.065350 BFGS: 17 17:02:08 -81.555792 15.229781 BFGS: 18 17:02:08 -84.229099 13.587149 BFGS: 19 17:02:08 -86.795148 12.148739 BFGS: 20 17:02:08 -89.241754 11.057774 BFGS: 21 17:02:08 -91.626749 10.327782 BFGS: 22 17:02:08 -93.885484 9.669490 BFGS: 23 17:02:09 -96.018358 9.054117 BFGS: 24 17:02:09 -98.042361 8.449800 BFGS: 25 17:02:09 -99.948793 7.842057 BFGS: 26 17:02:09 -101.725526 7.209147 BFGS: 27 17:02:09 -103.354042 7.238727 BFGS: 28 17:02:09 -104.805723 6.966015 BFGS: 29 17:02:09 -106.066890 6.348018 BFGS: 30 17:02:09 -107.125841 5.310990 BFGS: 31 17:02:09 -107.911149 5.273633 BFGS: 32 17:02:10 -108.517697 5.228419 BFGS: 33 17:02:10 -109.108394 5.122578 BFGS: 34 17:02:10 -109.757426 5.594018 BFGS: 35 17:02:11 -111.134485 5.879943 BFGS: 36 17:02:11 -112.498886 6.562230 BFGS: 37 17:02:12 -113.857430 7.260301 BFGS: 38 17:02:13 -115.203637 7.971225 BFGS: 39 17:02:13 -116.538352 9.333885 BFGS: 40 17:02:14 -117.866385 10.578254 BFGS: 41 17:02:15 -119.066506 11.557515 BFGS: 42 17:02:15 -120.180366 12.340500 BFGS: 43 17:02:16 -121.240253 12.970252 BFGS: 44 17:02:17 -122.268148 13.506494 BFGS: 45 17:02:17 -123.281298 13.984225 BFGS: 46 17:02:18 -124.294569 14.430570 BFGS: 47 17:02:19 -125.319548 14.852990 BFGS: 48 17:02:20 -126.367905 15.246070 BFGS: 49 17:02:20 -127.443578 15.615909 BFGS: 50 17:02:21 -128.554159 15.966722 BFGS: 51 17:02:22 -129.703983 16.296856 BFGS: 52 17:02:22 -130.901106 16.608887 BFGS: 53 17:02:23 -132.153311 16.901506 BFGS: 54 17:02:24 -133.505148 17.145592 BFGS: 55 17:02:24 -134.847219 17.356267 BFGS: 56 17:02:24 -136.154831 17.509365 BFGS: 57 17:02:25 -137.400197 17.534540 BFGS: 58 17:02:25 -138.517160 17.431740 BFGS: 59 17:02:25 -139.454563 17.192465 BFGS: 60 17:02:26 -140.201766 16.836722 BFGS: 61 17:02:26 -140.784511 16.400810 BFGS: 62 17:02:26 -141.252369 15.962513 BFGS: 63 17:02:26 -141.658514 15.552143 BFGS: 64 17:02:27 -142.039460 15.166853 BFGS: 65 17:02:27 -142.414067 14.819844 BFGS: 66 17:02:27 -142.790723 15.038794 BFGS: 67 17:02:27 -143.172467 15.467932 BFGS: 68 17:02:27 -143.559376 15.879232 BFGS: 69 17:02:28 -143.951354 16.274651 BFGS: 70 17:02:28 -144.347920 16.654652 BFGS: 71 17:02:28 -144.748130 17.017981 BFGS: 72 17:02:28 -145.151843 17.360740 BFGS: 73 17:02:28 -145.558465 17.678264 BFGS: 74 17:02:28 -145.967826 17.964821 BFGS: 75 17:02:28 -146.380159 18.214389 BFGS: 76 17:02:28 -146.795236 18.421112 BFGS: 77 17:02:28 -147.213549 18.579814 BFGS: 78 17:02:28 -147.635315 18.684109 BFGS: 79 17:02:28 -148.061272 18.734641 BFGS: 80 17:02:28 -148.491553 18.730561 BFGS: 81 17:02:28 -148.927435 18.679073 BFGS: 82 17:02:28 -149.369899 18.860076 BFGS: 83 17:02:28 -149.818886 18.984137 BFGS: 84 17:02:28 -150.276128 19.045021 BFGS: 85 17:02:29 -150.740818 19.050186 BFGS: 86 17:02:29 -151.214287 18.989061 BFGS: 87 17:02:29 -151.697300 18.854479 BFGS: 88 17:02:29 -152.190744 18.638475 BFGS: 89 17:02:29 -152.700465 18.315006 BFGS: 90 17:02:29 -153.240201 17.834788 BFGS: 91 17:02:29 -153.844425 17.120469 BFGS: 92 17:02:29 -154.548110 16.062445 BFGS: 93 17:02:29 -155.241022 14.898289 BFGS: 94 17:02:29 -155.994140 14.026438 BFGS: 95 17:02:29 -156.816444 13.624992 BFGS: 96 17:02:29 -157.702219 13.295184 BFGS: 97 17:02:29 -158.643655 13.038672 BFGS: 98 17:02:29 -159.632074 12.825916 BFGS: 99 17:02:29 -160.615504 12.651523 BFGS: 100 17:02:29 -161.590292 12.481272 BFGS: 101 17:02:30 -162.554265 12.306570 BFGS: 102 17:02:30 -163.506959 12.114312 BFGS: 103 17:02:30 -164.447553 11.903573 BFGS: 104 17:02:30 -165.377872 11.666348 BFGS: 105 17:02:30 -166.299208 11.406788 BFGS: 106 17:02:30 -167.213346 11.126060 BFGS: 107 17:02:30 -168.122217 11.553288 BFGS: 108 17:02:30 -169.027024 12.092112 BFGS: 109 17:02:30 -169.929596 12.603329 BFGS: 110 17:02:30 -170.830283 13.076725 BFGS: 111 17:02:30 -171.728994 13.514071 BFGS: 112 17:02:30 -172.621485 13.873806 BFGS: 113 17:02:30 -173.503561 14.161611 BFGS: 114 17:02:30 -174.368323 14.316130 BFGS: 115 17:02:30 -175.207674 14.321662 BFGS: 116 17:02:30 -176.013286 14.092490 BFGS: 117 17:02:31 -176.788523 13.519575 BFGS: 118 17:02:31 -177.589959 12.334111 BFGS: 119 17:02:31 -178.316355 11.309849 BFGS: 120 17:02:31 -178.936758 10.961694 BFGS: 121 17:02:31 -179.485033 10.990561 BFGS: 122 17:02:31 -179.947383 11.209285 BFGS: 123 17:02:31 -180.371368 11.568021 BFGS: 124 17:02:31 -180.843697 12.053352 BFGS: 125 17:02:31 -181.415599 12.605539 BFGS: 126 17:02:31 -182.088344 13.191288 BFGS: 127 17:02:31 -182.804877 13.710735 BFGS: 128 17:02:31 -183.503937 14.087201 BFGS: 129 17:02:31 -184.131160 14.271086 BFGS: 130 17:02:31 -184.713045 14.309840 BFGS: 131 17:02:31 -185.268303 14.247843 BFGS: 132 17:02:32 -185.808323 14.078555 BFGS: 133 17:02:32 -186.340505 13.844932 BFGS: 134 17:02:32 -186.868937 13.552425 BFGS: 135 17:02:32 -187.395106 13.216156 BFGS: 136 17:02:32 -187.918303 12.843128 BFGS: 137 17:02:32 -188.437194 12.445821 BFGS: 138 17:02:32 -188.949566 12.012924 BFGS: 139 17:02:32 -189.451707 11.553889 BFGS: 140 17:02:32 -189.940205 11.078269 BFGS: 141 17:02:32 -190.410262 10.578240 BFGS: 142 17:02:32 -190.857992 10.046877 BFGS: 143 17:02:32 -191.279707 9.492800 BFGS: 144 17:02:32 -191.671178 8.920027 BFGS: 145 17:02:32 -192.028124 8.328022 BFGS: 146 17:02:32 -192.347110 7.705872 BFGS: 147 17:02:33 -192.625122 7.061108 BFGS: 148 17:02:33 -192.859078 6.421147 BFGS: 149 17:02:33 -193.046996 6.713734 BFGS: 150 17:02:33 -193.188536 7.045453 BFGS: 151 17:02:33 -193.285323 7.397073 BFGS: 152 17:02:33 -193.346426 7.776293 BFGS: 153 17:02:33 -193.389445 7.947874 BFGS: 154 17:02:33 -193.512289 8.189719 BFGS: 155 17:02:33 -193.754660 9.302957 BFGS: 156 17:02:33 -194.279879 11.116430 BFGS: 157 17:02:33 -194.791439 11.932977 BFGS: 158 17:02:33 -195.186379 11.847590 BFGS: 159 17:02:33 -195.354910 11.043743 BFGS: 160 17:02:33 -195.527042 9.873914 BFGS: 161 17:02:33 -195.620165 8.829777 BFGS: 162 17:02:34 -195.655986 9.056718 BFGS: 163 17:02:34 -195.708248 9.317663 BFGS: 164 17:02:34 -195.754243 9.528270 BFGS: 165 17:02:34 -195.819119 9.752809 BFGS: 166 17:02:34 -195.869070 9.841925 BFGS: 167 17:02:34 -195.898898 9.802915 BFGS: 168 17:02:34 -195.907615 9.789028 BFGS: 169 17:02:34 -195.912445 9.750968 BFGS: 170 17:02:34 -195.916451 9.735220 BFGS: 171 17:02:34 -195.923586 9.685768 BFGS: 172 17:02:34 -195.939316 9.618563 BFGS: 173 17:02:34 -195.968400 9.486300 BFGS: 174 17:02:34 -196.003949 9.354778 BFGS: 175 17:02:34 -196.029207 9.229945 BFGS: 176 17:02:35 -196.034316 9.184339 BFGS: 177 17:02:35 -196.035221 9.198780 BFGS: 178 17:02:35 -196.035821 9.235239 BFGS: 179 17:02:35 -196.035911 9.251786 BFGS: 180 17:02:35 -196.035937 9.269630 BFGS: 181 17:02:35 -196.035944 9.273328 BFGS: 182 17:02:35 -196.035956 9.282449 BFGS: 183 17:02:35 -196.035964 9.286687 BFGS: 184 17:02:35 -196.036003 9.298791 BFGS: 185 17:02:35 -196.036086 9.314883 BFGS: 186 17:02:35 -196.036319 9.342916 BFGS: 187 17:02:35 -196.036935 9.386523 BFGS: 188 17:02:35 -196.038539 9.470337 BFGS: 189 17:02:35 -196.041665 9.547231 BFGS: 190 17:02:36 -196.056040 9.788586 BFGS: 191 17:02:36 -196.083740 10.021186 BFGS: 192 17:02:36 -196.182128 10.481477 BFGS: 193 17:02:36 -196.404493 10.911898 BFGS: 194 17:02:36 -196.785900 10.955628 BFGS: 195 17:02:36 -197.389202 10.383894 BFGS: 196 17:02:36 -198.120986 9.204128 BFGS: 197 17:02:36 -198.749193 7.836098 BFGS: 198 17:02:36 -199.294382 6.383525 BFGS: 199 17:02:36 -199.737501 4.958954 BFGS: 200 17:02:36 -200.094456 3.552356 BFGS: 201 17:02:36 -200.360988 2.179804 BFGS: 202 17:02:36 -200.552303 1.072457 BFGS: 203 17:02:36 -200.618226 0.582326 BFGS: 204 17:02:36 -200.628713 0.329289 BFGS: 205 17:02:37 -200.636445 0.180798 BFGS: 206 17:02:37 -200.638099 0.042459 BFGS: 207 17:02:37 -200.638228 0.009002 BFGS: 208 17:02:37 -200.638230 0.002995 BFGS: 209 17:02:37 -200.638230 0.000336 BFGS: 210 17:02:37 -200.638230 0.000198 BFGS: 211 17:02:37 -200.638230 0.000076 BFGS: 212 17:02:37 -200.638230 0.000029 BFGS: 213 17:02:37 -200.638230 0.000009 BFGS: 214 17:02:37 -200.638230 0.000003 BFGS: 215 17:02:37 -200.638230 0.000001 BFGS: 216 17:02:37 -200.638230 0.000000 BFGS: 217 17:02:37 -200.638230 0.000000 BFGS: 218 17:02:37 -200.638230 0.000000 BFGS: 219 17:02:37 -200.638230 0.000000 BFGS: 220 17:02:38 -200.638230 0.000000 Minimization converged after 220 steps. Maximum force component: 9.33520503371252e-09 eV/Angstrom Maximum stress component: 3.4054475753096777e-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] [3.22919469e-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] [3.60755870e-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([[5.89278040346314, 2.6142106211586854e-35, 0.0], [-1.749083022899562e-35, 3.060554820132102, 0.0], [0.0, 0.0, 4.822568824291396]]) forces = [[ 4.13943570e-09 1.83637537e-44 2.59293438e-09] [-4.13943570e-09 -1.83637537e-44 2.59293438e-09] [-4.13943570e-09 4.82870409e-30 -2.59293438e-09] [ 4.13943570e-09 4.82870409e-30 -2.59293438e-09] [ 4.72653730e-09 2.09683089e-44 -3.47268944e-09] [-4.72653730e-09 -4.82870409e-30 -3.47268944e-09] [-4.72653730e-09 -4.82870409e-30 3.47268944e-09] [ 4.72653730e-09 -4.82870409e-30 3.47268944e-09] [ 9.33520503e-09 4.14137139e-44 2.01620758e-09] [-9.33520503e-09 1.93148164e-29 2.01620758e-09] [-9.33520503e-09 -4.14137139e-44 -2.01620758e-09] [ 9.33520503e-09 1.93148164e-29 -2.01620758e-09]] stress = [ 3.07647986e-10 1.65444521e-10 -3.40544758e-10 0.00000000e+00 0.00000000e+00 -1.09350311e-32] energy per atom = -16.719852536079124 =============================================== 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.