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 15:16:56 -16.642558 55.270380 BFGS: 1 15:16:56 -22.023129 42.188394 BFGS: 2 15:16:56 -26.314158 38.242963 BFGS: 3 15:16:56 -29.959964 32.093364 BFGS: 4 15:16:56 -32.951467 26.947416 BFGS: 5 15:16:56 -35.390623 22.517574 BFGS: 6 15:16:56 -37.364458 18.720673 BFGS: 7 15:16:56 -38.942565 15.464285 BFGS: 8 15:16:57 -40.187615 12.665759 BFGS: 9 15:16:57 -41.157947 10.247567 BFGS: 10 15:16:57 -41.898954 8.170192 BFGS: 11 15:16:57 -42.451219 6.394329 BFGS: 12 15:16:57 -42.851334 4.876541 BFGS: 13 15:16:57 -43.127068 3.577002 BFGS: 14 15:16:57 -43.305332 2.479477 BFGS: 15 15:16:57 -43.410553 1.567714 BFGS: 16 15:16:57 -43.466481 0.841994 BFGS: 17 15:16:57 -43.497475 0.775260 BFGS: 18 15:16:57 -43.525730 1.067661 BFGS: 19 15:16:57 -43.558956 1.302225 BFGS: 20 15:16:57 -43.596686 1.510967 BFGS: 21 15:16:57 -43.636982 1.708916 BFGS: 22 15:16:57 -43.678848 1.898465 BFGS: 23 15:16:57 -43.722287 2.087077 BFGS: 24 15:16:57 -43.766087 2.272445 BFGS: 25 15:16:57 -43.810237 2.444902 BFGS: 26 15:16:57 -43.854342 2.624441 BFGS: 27 15:16:57 -43.898249 2.800539 BFGS: 28 15:16:57 -43.941831 2.973188 BFGS: 29 15:16:57 -43.984977 3.142371 BFGS: 30 15:16:57 -44.027603 3.308084 BFGS: 31 15:16:57 -44.069655 3.470339 BFGS: 32 15:16:57 -44.111141 3.629267 BFGS: 33 15:16:57 -44.152221 3.780360 BFGS: 34 15:16:57 -44.192875 3.932776 BFGS: 35 15:16:57 -44.233146 4.083405 BFGS: 36 15:16:57 -44.272993 4.238825 BFGS: 37 15:16:57 -44.312408 4.436956 BFGS: 38 15:16:57 -44.351460 4.653634 BFGS: 39 15:16:57 -44.390278 4.865561 BFGS: 40 15:16:57 -44.429437 5.073196 BFGS: 41 15:16:57 -44.468481 5.274763 BFGS: 42 15:16:57 -44.507811 5.470606 BFGS: 43 15:16:57 -44.547534 5.660513 BFGS: 44 15:16:57 -44.587506 5.843756 BFGS: 45 15:16:57 -44.628129 6.020023 BFGS: 46 15:16:57 -44.669900 6.189061 BFGS: 47 15:16:57 -44.713376 6.350634 BFGS: 48 15:16:57 -44.759169 6.504528 BFGS: 49 15:16:57 -44.808230 6.639130 BFGS: 50 15:16:57 -44.861114 6.777369 BFGS: 51 15:16:57 -44.918458 6.907442 BFGS: 52 15:16:57 -44.981081 7.029260 BFGS: 53 15:16:57 -45.049887 7.142772 BFGS: 54 15:16:57 -45.126388 7.242191 BFGS: 55 15:16:57 -45.211233 7.339316 BFGS: 56 15:16:57 -45.305223 7.428191 BFGS: 57 15:16:57 -45.409495 7.508907 BFGS: 58 15:16:57 -45.525263 7.581582 BFGS: 59 15:16:57 -45.653820 7.646360 BFGS: 60 15:16:57 -45.796541 7.815596 BFGS: 61 15:16:57 -45.955790 8.058034 BFGS: 62 15:16:57 -46.132936 8.280154 BFGS: 63 15:16:57 -46.328845 8.514249 BFGS: 64 15:16:58 -46.545146 8.760277 BFGS: 65 15:16:58 -46.783621 9.027221 BFGS: 66 15:16:58 -47.045825 9.294595 BFGS: 67 15:16:58 -47.333163 9.570066 BFGS: 68 15:16:58 -47.647250 9.845766 BFGS: 69 15:16:58 -47.988414 10.126193 BFGS: 70 15:16:58 -48.355395 10.398634 BFGS: 71 15:16:58 -48.746123 10.652688 BFGS: 72 15:16:58 -49.156409 10.872855 BFGS: 73 15:16:58 -49.579019 11.043704 BFGS: 74 15:16:58 -50.002945 11.141174 BFGS: 75 15:16:58 -50.414292 11.140644 BFGS: 76 15:16:58 -50.797686 11.016745 BFGS: 77 15:16:58 -51.138164 10.747800 BFGS: 78 15:16:58 -51.427591 10.325972 BFGS: 79 15:16:58 -51.673863 9.769941 BFGS: 80 15:16:58 -51.903905 9.125714 BFGS: 81 15:16:58 -52.146657 8.436329 BFGS: 82 15:16:58 -52.413509 7.723159 BFGS: 83 15:16:58 -52.697789 7.498401 BFGS: 84 15:16:58 -52.974132 7.469585 BFGS: 85 15:16:58 -53.179500 7.446044 BFGS: 86 15:16:58 -53.249912 7.447467 BFGS: 87 15:16:58 -53.270696 7.464657 BFGS: 88 15:16:58 -53.298760 7.497232 BFGS: 89 15:16:58 -53.324638 7.523308 BFGS: 90 15:16:58 -53.408804 8.042278 BFGS: 91 15:16:58 -53.518363 9.064361 BFGS: 92 15:16:58 -53.653467 9.844516 BFGS: 93 15:16:58 -53.809301 10.465458 BFGS: 94 15:16:58 -53.981060 10.974611 BFGS: 95 15:16:58 -54.165602 11.406509 BFGS: 96 15:16:58 -54.360196 11.780464 BFGS: 97 15:16:58 -54.562715 12.105784 BFGS: 98 15:16:58 -54.771827 12.392478 BFGS: 99 15:16:58 -54.986105 12.647059 BFGS: 100 15:16:58 -55.204829 12.874220 BFGS: 101 15:16:58 -55.427352 13.077336 BFGS: 102 15:16:58 -55.653202 13.263042 BFGS: 103 15:16:58 -55.880811 13.409601 BFGS: 104 15:16:58 -56.111227 13.549256 BFGS: 105 15:16:58 -56.343925 13.676130 BFGS: 106 15:16:58 -56.578475 13.789279 BFGS: 107 15:16:58 -56.815019 13.889189 BFGS: 108 15:16:58 -57.052255 13.974126 BFGS: 109 15:16:58 -57.290699 14.049300 BFGS: 110 15:16:58 -57.530041 14.114401 BFGS: 111 15:16:58 -57.770071 14.169960 BFGS: 112 15:16:58 -58.010636 14.216784 BFGS: 113 15:16:58 -58.251651 14.255806 BFGS: 114 15:16:58 -58.493116 14.288050 BFGS: 115 15:16:58 -58.735147 14.314641 BFGS: 116 15:16:58 -58.978413 14.336388 BFGS: 117 15:16:58 -59.223821 14.366115 BFGS: 118 15:16:58 -59.470695 14.386959 BFGS: 119 15:16:58 -59.720719 14.404671 BFGS: 120 15:16:58 -59.977163 14.428228 BFGS: 121 15:16:58 -60.241344 14.453366 BFGS: 122 15:16:58 -60.519028 14.487017 BFGS: 123 15:16:59 -60.817181 14.531696 BFGS: 124 15:16:59 -61.146510 14.592512 BFGS: 125 15:16:59 -61.522763 14.674401 BFGS: 126 15:16:59 -61.967097 14.751546 BFGS: 127 15:16:59 -62.516607 14.800364 BFGS: 128 15:16:59 -63.225156 14.721557 BFGS: 129 15:16:59 -64.189350 14.106593 BFGS: 130 15:16:59 -65.144256 12.311040 BFGS: 131 15:16:59 -65.966821 8.406532 BFGS: 132 15:16:59 -66.534160 5.463130 BFGS: 133 15:16:59 -66.773416 3.799599 BFGS: 134 15:16:59 -66.959569 2.294913 BFGS: 135 15:16:59 -67.043371 0.912686 BFGS: 136 15:16:59 -67.062952 0.374212 BFGS: 137 15:16:59 -67.063549 0.139690 BFGS: 138 15:16:59 -67.063623 0.001704 BFGS: 139 15:16:59 -67.063623 0.000270 BFGS: 140 15:16:59 -67.063623 0.000001 BFGS: 141 15:16:59 -67.063623 0.000000 BFGS: 142 15:16:59 -67.063623 0.000000 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