element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6726', '0.64700595', '0.30516921'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.30516921 0.30516921 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.6726, 0, 0], [0, 4.6726, 0], [0, 0, 3.0232]] ========================================= Step Time Energy fmax BFGS: 0 17:00:40 -16.642558 55.2704 BFGS: 1 17:00:40 -22.023129 42.1884 BFGS: 2 17:00:40 -26.314158 38.2430 BFGS: 3 17:00:40 -29.959964 32.0934 BFGS: 4 17:00:40 -32.951467 26.9474 BFGS: 5 17:00:40 -35.390623 22.5176 BFGS: 6 17:00:40 -37.364458 18.7207 BFGS: 7 17:00:40 -38.942565 15.4643 BFGS: 8 17:00:40 -40.187615 12.6658 BFGS: 9 17:00:40 -41.157947 10.2476 BFGS: 10 17:00:40 -41.898954 8.1702 BFGS: 11 17:00:40 -42.451219 6.3943 BFGS: 12 17:00:40 -42.851334 4.8765 BFGS: 13 17:00:40 -43.127068 3.5770 BFGS: 14 17:00:40 -43.305332 2.4795 BFGS: 15 17:00:40 -43.410553 1.5677 BFGS: 16 17:00:40 -43.466481 0.8420 BFGS: 17 17:00:40 -43.497475 0.7753 BFGS: 18 17:00:40 -43.525730 1.0677 BFGS: 19 17:00:40 -43.558956 1.3022 BFGS: 20 17:00:40 -43.596686 1.5110 BFGS: 21 17:00:40 -43.636982 1.7089 BFGS: 22 17:00:40 -43.678848 1.8985 BFGS: 23 17:00:40 -43.722287 2.0871 BFGS: 24 17:00:40 -43.766087 2.2724 BFGS: 25 17:00:40 -43.810237 2.4449 BFGS: 26 17:00:40 -43.854342 2.6244 BFGS: 27 17:00:40 -43.898249 2.8005 BFGS: 28 17:00:40 -43.941831 2.9732 BFGS: 29 17:00:40 -43.984977 3.1424 BFGS: 30 17:00:40 -44.027603 3.3081 BFGS: 31 17:00:40 -44.069655 3.4703 BFGS: 32 17:00:40 -44.111141 3.6293 BFGS: 33 17:00:40 -44.152221 3.7804 BFGS: 34 17:00:40 -44.192875 3.9328 BFGS: 35 17:00:40 -44.233146 4.0834 BFGS: 36 17:00:41 -44.272993 4.2388 BFGS: 37 17:00:41 -44.312408 4.4370 BFGS: 38 17:00:41 -44.351460 4.6536 BFGS: 39 17:00:42 -44.390278 4.8656 BFGS: 40 17:00:42 -44.429437 5.0732 BFGS: 41 17:00:42 -44.468481 5.2748 BFGS: 42 17:00:42 -44.507811 5.4706 BFGS: 43 17:00:42 -44.547534 5.6605 BFGS: 44 17:00:42 -44.587506 5.8438 BFGS: 45 17:00:42 -44.628129 6.0200 BFGS: 46 17:00:42 -44.669900 6.1891 BFGS: 47 17:00:42 -44.713376 6.3506 BFGS: 48 17:00:42 -44.759169 6.5045 BFGS: 49 17:00:42 -44.808230 6.6391 BFGS: 50 17:00:42 -44.861114 6.7774 BFGS: 51 17:00:42 -44.918458 6.9074 BFGS: 52 17:00:42 -44.981081 7.0293 BFGS: 53 17:00:42 -45.049887 7.1428 BFGS: 54 17:00:42 -45.126388 7.2422 BFGS: 55 17:00:42 -45.211233 7.3393 BFGS: 56 17:00:42 -45.305223 7.4282 BFGS: 57 17:00:42 -45.409495 7.5089 BFGS: 58 17:00:42 -45.525263 7.5816 BFGS: 59 17:00:42 -45.653820 7.6464 BFGS: 60 17:00:42 -45.796541 7.8156 BFGS: 61 17:00:42 -45.955790 8.0580 BFGS: 62 17:00:42 -46.132936 8.2802 BFGS: 63 17:00:42 -46.328845 8.5142 BFGS: 64 17:00:42 -46.545146 8.7603 BFGS: 65 17:00:42 -46.783621 9.0272 BFGS: 66 17:00:42 -47.045825 9.2946 BFGS: 67 17:00:42 -47.333163 9.5701 BFGS: 68 17:00:42 -47.647250 9.8458 BFGS: 69 17:00:43 -47.988414 10.1262 BFGS: 70 17:00:43 -48.355395 10.3986 BFGS: 71 17:00:43 -48.746123 10.6527 BFGS: 72 17:00:44 -49.156409 10.8729 BFGS: 73 17:00:44 -49.579019 11.0437 BFGS: 74 17:00:44 -50.002945 11.1412 BFGS: 75 17:00:45 -50.414292 11.1406 BFGS: 76 17:00:45 -50.797686 11.0167 BFGS: 77 17:00:46 -51.138164 10.7478 BFGS: 78 17:00:46 -51.427591 10.3260 BFGS: 79 17:00:46 -51.673863 9.7699 BFGS: 80 17:00:46 -51.903905 9.1257 BFGS: 81 17:00:46 -52.146657 8.4363 BFGS: 82 17:00:47 -52.413509 7.7232 BFGS: 83 17:00:47 -52.697789 7.4984 BFGS: 84 17:00:47 -52.974132 7.4696 BFGS: 85 17:00:47 -53.179500 7.4460 BFGS: 86 17:00:47 -53.249912 7.4475 BFGS: 87 17:00:48 -53.270696 7.4647 BFGS: 88 17:00:48 -53.298760 7.4972 BFGS: 89 17:00:48 -53.324638 7.5233 BFGS: 90 17:00:49 -53.408804 8.0423 BFGS: 91 17:00:49 -53.518363 9.0644 BFGS: 92 17:00:49 -53.653467 9.8445 BFGS: 93 17:00:49 -53.809301 10.4655 BFGS: 94 17:00:50 -53.981060 10.9746 BFGS: 95 17:00:50 -54.165602 11.4065 BFGS: 96 17:00:50 -54.360196 11.7805 BFGS: 97 17:00:50 -54.562715 12.1058 BFGS: 98 17:00:51 -54.771827 12.3925 BFGS: 99 17:00:51 -54.986105 12.6471 BFGS: 100 17:00:51 -55.204829 12.8742 BFGS: 101 17:00:51 -55.427352 13.0773 BFGS: 102 17:00:52 -55.653202 13.2630 BFGS: 103 17:00:52 -55.880811 13.4096 BFGS: 104 17:00:52 -56.111227 13.5493 BFGS: 105 17:00:52 -56.343925 13.6761 BFGS: 106 17:00:53 -56.578475 13.7893 BFGS: 107 17:00:53 -56.815019 13.8892 BFGS: 108 17:00:53 -57.052255 13.9741 BFGS: 109 17:00:53 -57.290699 14.0493 BFGS: 110 17:00:54 -57.530041 14.1144 BFGS: 111 17:00:54 -57.770071 14.1700 BFGS: 112 17:00:55 -58.010636 14.2168 BFGS: 113 17:00:55 -58.251651 14.2558 BFGS: 114 17:00:55 -58.493116 14.2881 BFGS: 115 17:00:56 -58.735147 14.3146 BFGS: 116 17:00:56 -58.978413 14.3364 BFGS: 117 17:00:56 -59.223821 14.3661 BFGS: 118 17:00:57 -59.470695 14.3870 BFGS: 119 17:00:57 -59.720719 14.4047 BFGS: 120 17:00:58 -59.977163 14.4282 BFGS: 121 17:00:58 -60.241344 14.4534 BFGS: 122 17:00:58 -60.519028 14.4870 BFGS: 123 17:00:59 -60.817181 14.5317 BFGS: 124 17:00:59 -61.146510 14.5925 BFGS: 125 17:00:59 -61.522763 14.6744 BFGS: 126 17:01:00 -61.967097 14.7515 BFGS: 127 17:01:00 -62.516607 14.8004 BFGS: 128 17:01:00 -63.225156 14.7216 BFGS: 129 17:01:01 -64.189350 14.1066 BFGS: 130 17:01:01 -65.144256 12.3110 BFGS: 131 17:01:02 -65.966821 8.4065 BFGS: 132 17:01:03 -66.534160 5.4631 BFGS: 133 17:01:03 -66.773416 3.7996 BFGS: 134 17:01:04 -66.959569 2.2949 BFGS: 135 17:01:04 -67.043371 0.9127 BFGS: 136 17:01:04 -67.062952 0.3742 BFGS: 137 17:01:05 -67.063549 0.1397 BFGS: 138 17:01:05 -67.063623 0.0017 BFGS: 139 17:01:05 -67.063623 0.0003 BFGS: 140 17:01:06 -67.063623 0.0000 BFGS: 141 17:01:06 -67.063623 0.0000 BFGS: 142 17:01:07 -67.063623 0.0000 Minimization converged after 142 steps. Maximum force component: 4.130066755036804e-10 eV/Angstrom Maximum stress component: 1.0497237494732551e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] basis = [[3.83389331e-01 3.83389331e-01 4.36837197e-33] [6.16610669e-01 6.16610669e-01 3.64030998e-33] [1.16610669e-01 8.83389331e-01 5.00000000e-01] [8.83389331e-01 1.16610669e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.889240258136704, -8.810065572056227e-35, 2.2350708047788572e-31], [-3.168530096165736e-35, 3.8892402581367054, -4.026423410592109e-17], [3.8662698072695055e-32, -5.636701408170648e-17, 4.232452636434454]]) forces = [[-4.13006676e-10 -4.13006676e-10 4.27574446e-27] [ 4.13006676e-10 4.13006676e-10 -4.27574446e-27] [ 4.13006676e-10 -4.13006676e-10 4.27574364e-27] [-4.13006676e-10 4.13006676e-10 -4.27574446e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.66605863e-11 2.66605863e-11 1.04972375e-10 -2.80853500e-26 -1.49759222e-33 3.61877128e-49] energy per atom = -11.17727057584637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0