element(s): ['In', 'P'] AFLOW prototype label: AB3_hR8_166_c_h Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5170726', '1.3430131', '0.72648086', '0.2025264', '0.75734962'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'P'] representative atom coordinates = [[0. 0. 0.72648086] [0.81505893 0.18494107 0.38746747]] spacegroup = 166 cell = [[7.5171, 0, 0], [-3.75855, 6.509999562788, 0], [0, 0, 10.0955]] ========================================= Step Time Energy fmax BFGS: 0 09:06:53 -214.078779 11.7579 BFGS: 1 09:06:53 -217.240567 11.1741 BFGS: 2 09:06:53 -219.598237 10.8210 BFGS: 3 09:06:53 -221.715470 10.6158 BFGS: 4 09:06:53 -223.764057 10.4744 BFGS: 5 09:06:54 -225.797613 10.3667 BFGS: 6 09:06:54 -227.830344 10.2700 BFGS: 7 09:06:54 -229.862504 10.1734 BFGS: 8 09:06:54 -231.890051 10.0744 BFGS: 9 09:06:54 -233.906157 9.9727 BFGS: 10 09:06:54 -235.902049 9.8692 BFGS: 11 09:06:54 -237.868187 9.7651 BFGS: 12 09:06:54 -239.795846 9.6621 BFGS: 13 09:06:54 -241.680740 9.5845 BFGS: 14 09:06:54 -243.515650 9.4900 BFGS: 15 09:06:54 -245.307126 9.4051 BFGS: 16 09:06:54 -247.058693 9.3234 BFGS: 17 09:06:54 -248.775818 9.2491 BFGS: 18 09:06:54 -250.465705 9.1823 BFGS: 19 09:06:54 -252.137834 9.1419 BFGS: 20 09:06:54 -253.800409 9.0876 BFGS: 21 09:06:54 -255.452601 9.0384 BFGS: 22 09:06:54 -257.096708 9.0027 BFGS: 23 09:06:54 -258.734576 8.9623 BFGS: 24 09:06:54 -260.366355 9.1454 BFGS: 25 09:06:54 -261.992199 9.5157 BFGS: 26 09:06:54 -263.612904 9.8766 BFGS: 27 09:06:54 -265.229391 10.1995 BFGS: 28 09:06:54 -266.811260 10.4598 BFGS: 29 09:06:54 -268.305149 10.6206 BFGS: 30 09:06:54 -269.612654 10.6452 BFGS: 31 09:06:54 -270.825031 10.6670 BFGS: 32 09:06:54 -271.902148 10.6444 BFGS: 33 09:06:54 -272.912378 10.6187 BFGS: 34 09:06:54 -273.885244 10.5905 BFGS: 35 09:06:54 -274.832417 10.5603 BFGS: 36 09:06:54 -275.751382 10.5144 BFGS: 37 09:06:54 -276.659959 10.7803 BFGS: 38 09:06:54 -277.558929 11.3332 BFGS: 39 09:06:54 -278.443786 11.8757 BFGS: 40 09:06:54 -279.317988 12.4171 BFGS: 41 09:06:54 -280.191612 12.9613 BFGS: 42 09:06:54 -281.065718 13.5093 BFGS: 43 09:06:54 -281.941568 14.0622 BFGS: 44 09:06:54 -282.810812 14.6154 BFGS: 45 09:06:54 -283.687330 15.1810 BFGS: 46 09:06:54 -284.573026 15.7607 BFGS: 47 09:06:54 -285.461995 16.3493 BFGS: 48 09:06:55 -286.363931 16.9565 BFGS: 49 09:06:55 -287.280699 17.5845 BFGS: 50 09:06:55 -288.214243 18.2360 BFGS: 51 09:06:55 -289.166648 18.9136 BFGS: 52 09:06:55 -290.140195 19.6206 BFGS: 53 09:06:55 -291.137461 20.3605 BFGS: 54 09:06:55 -292.160313 21.1360 BFGS: 55 09:06:55 -293.213055 21.9530 BFGS: 56 09:06:55 -294.299583 22.8170 BFGS: 57 09:06:55 -295.425047 23.7354 BFGS: 58 09:06:55 -296.592057 24.7092 BFGS: 59 09:06:55 -297.808263 25.7511 BFGS: 60 09:06:55 -299.079135 26.8692 BFGS: 61 09:06:55 -300.408953 28.0706 BFGS: 62 09:06:55 -301.799041 29.3598 BFGS: 63 09:06:55 -303.246310 30.7341 BFGS: 64 09:06:55 -304.740052 32.1824 BFGS: 65 09:06:55 -306.265908 33.6880 BFGS: 66 09:06:55 -307.806297 35.2259 BFGS: 67 09:06:55 -309.292990 36.7192 BFGS: 68 09:06:55 -310.733237 38.1626 BFGS: 69 09:06:55 -312.134324 39.5539 BFGS: 70 09:06:55 -313.499536 40.8885 BFGS: 71 09:06:55 -314.831097 42.1620 BFGS: 72 09:06:55 -316.117084 43.3564 BFGS: 73 09:06:55 -317.376556 44.4907 BFGS: 74 09:06:55 -318.608956 45.5630 BFGS: 75 09:06:55 -319.815255 46.5741 BFGS: 76 09:06:55 -320.988336 47.5177 BFGS: 77 09:06:55 -322.140960 48.4072 BFGS: 78 09:06:55 -323.273999 49.2450 BFGS: 79 09:06:55 -324.389857 50.0343 BFGS: 80 09:06:55 -325.472609 50.7626 BFGS: 81 09:06:55 -326.547625 51.4584 BFGS: 82 09:06:55 -327.587233 52.0917 BFGS: 83 09:06:55 -328.615917 52.6917 BFGS: 84 09:06:55 -329.651693 53.2775 BFGS: 85 09:06:55 -330.695422 53.8551 BFGS: 86 09:06:55 -331.737120 54.4063 BFGS: 87 09:06:55 -332.741553 54.9040 BFGS: 88 09:06:56 -333.773701 55.4121 BFGS: 89 09:06:56 -334.832315 55.9295 BFGS: 90 09:06:56 -335.917851 56.4567 BFGS: 91 09:06:56 -337.031818 56.9952 BFGS: 92 09:06:56 -338.176400 57.5474 BFGS: 93 09:06:56 -339.354182 58.1159 BFGS: 94 09:06:56 -340.567906 58.7035 BFGS: 95 09:06:56 -341.820213 59.3130 BFGS: 96 09:06:56 -343.114807 59.9469 BFGS: 97 09:06:56 -344.407160 60.5679 BFGS: 98 09:06:56 -345.751702 61.2247 BFGS: 99 09:06:56 -347.151723 61.9170 BFGS: 100 09:06:56 -348.536052 62.5786 BFGS: 101 09:06:56 -349.965826 63.2725 BFGS: 102 09:06:56 -351.406544 63.9668 BFGS: 103 09:06:56 -352.926023 64.7284 BFGS: 104 09:06:56 -354.445486 65.5009 BFGS: 105 09:06:56 -355.953945 66.2820 BFGS: 106 09:06:56 -357.455910 67.0714 BFGS: 107 09:06:56 -358.954611 67.8697 BFGS: 108 09:06:56 -360.452326 68.6781 BFGS: 109 09:06:56 -361.950751 69.4984 BFGS: 110 09:06:56 -363.451332 70.3330 BFGS: 111 09:06:56 -364.955885 71.1842 BFGS: 112 09:06:56 -366.463643 72.0476 BFGS: 113 09:06:56 -367.984570 72.9318 BFGS: 114 09:06:56 -369.511735 73.8327 BFGS: 115 09:06:56 -371.048292 74.7630 BFGS: 116 09:06:56 -372.600842 75.7221 BFGS: 117 09:06:56 -374.173592 76.7107 BFGS: 118 09:06:56 -375.771240 77.7293 BFGS: 119 09:06:56 -377.398590 78.7775 BFGS: 120 09:06:56 -379.062493 79.8651 BFGS: 121 09:06:56 -380.776005 80.9708 BFGS: 122 09:06:56 -382.533681 82.0961 BFGS: 123 09:06:57 -384.346401 83.2452 BFGS: 124 09:06:57 -386.225129 84.4014 BFGS: 125 09:06:57 -388.189260 85.5631 BFGS: 126 09:06:57 -390.248633 86.7199 BFGS: 127 09:06:57 -392.415740 87.8490 BFGS: 128 09:06:57 -394.711602 88.9401 BFGS: 129 09:06:57 -397.155914 89.9697 BFGS: 130 09:06:57 -399.772136 90.9045 BFGS: 131 09:06:57 -402.580585 91.7131 BFGS: 132 09:06:57 -405.624061 92.3449 BFGS: 133 09:06:57 -408.934850 92.7432 BFGS: 134 09:06:57 -412.569908 92.8300 BFGS: 135 09:06:57 -416.602841 92.4778 BFGS: 136 09:06:57 -421.072804 91.5723 BFGS: 137 09:06:57 -426.246554 89.7933 BFGS: 138 09:06:57 -432.294033 86.7721 BFGS: 139 09:06:57 -439.881444 81.4855 BFGS: 140 09:06:57 -447.655019 74.2430 BFGS: 141 09:06:57 -455.151492 65.5736 BFGS: 142 09:06:57 -462.901833 55.3870 BFGS: 143 09:06:57 -470.822946 44.0848 BFGS: 144 09:06:57 -476.379524 35.9061 BFGS: 145 09:06:57 -480.163826 30.3545 BFGS: 146 09:06:57 -483.283986 25.7125 BFGS: 147 09:06:57 -485.611727 22.1518 BFGS: 148 09:06:57 -487.559400 18.9422 BFGS: 149 09:06:57 -489.032541 16.2668 BFGS: 150 09:06:57 -490.204195 13.7946 BFGS: 151 09:06:57 -491.052280 11.6501 BFGS: 152 09:06:57 -491.670280 9.6436 BFGS: 153 09:06:58 -492.073730 8.7996 BFGS: 154 09:06:58 -492.361773 8.4655 BFGS: 155 09:06:58 -492.621821 8.2381 BFGS: 156 09:06:58 -493.044779 7.6315 BFGS: 157 09:06:58 -493.701937 7.2839 BFGS: 158 09:06:58 -494.461945 6.8294 BFGS: 159 09:06:58 -495.281089 6.2596 BFGS: 160 09:06:58 -496.138155 5.5426 BFGS: 161 09:06:58 -496.999805 4.6062 BFGS: 162 09:06:58 -497.793976 3.6398 BFGS: 163 09:06:58 -498.411934 2.3830 BFGS: 164 09:06:58 -498.704308 0.7849 BFGS: 165 09:06:58 -498.730285 0.3754 BFGS: 166 09:06:58 -498.736269 0.1306 BFGS: 167 09:06:58 -498.736376 0.1097 BFGS: 168 09:06:58 -498.736417 0.0979 BFGS: 169 09:06:58 -498.736438 0.0906 BFGS: 170 09:06:58 -498.736454 0.0833 BFGS: 171 09:06:58 -498.736461 0.0813 BFGS: 172 09:06:58 -498.736470 0.0778 BFGS: 173 09:06:58 -498.736471 0.0779 BFGS: 174 09:06:58 -498.736481 0.0795 BFGS: 175 09:06:58 -498.736496 0.0808 BFGS: 176 09:06:58 -498.736541 0.0817 BFGS: 177 09:06:58 -498.736639 0.0787 BFGS: 178 09:06:58 -498.736832 0.0781 BFGS: 179 09:06:58 -498.737077 0.0697 BFGS: 180 09:06:58 -498.737236 0.0339 BFGS: 181 09:06:58 -498.737275 0.0063 BFGS: 182 09:06:58 -498.737278 0.0006 BFGS: 183 09:06:58 -498.737278 0.0001 BFGS: 184 09:06:58 -498.737278 0.0000 BFGS: 185 09:06:59 -498.737278 0.0000 BFGS: 186 09:06:59 -498.737278 0.0000 BFGS: 187 09:06:59 -498.737278 0.0000 Minimization converged after 187 steps. Maximum force component: 3.28031545903356e-09 eV/Angstrom Maximum stress component: 9.43673759088887e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'In', 'In', 'In', 'In', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.86585110e-17 3.73170221e-17 6.55065350e-01] [6.22632839e-17 2.35548870e-16 3.44934650e-01] [6.66666667e-01 3.33333333e-01 9.88398683e-01] [6.66666667e-01 3.33333333e-01 6.78267984e-01] [3.33333333e-01 6.66666667e-01 3.21732016e-01] [3.33333333e-01 6.66666667e-01 1.16013171e-02] [7.89369741e-01 2.10630259e-01 4.42351146e-01] [7.89369741e-01 5.78739482e-01 4.42351146e-01] [4.21260518e-01 2.10630259e-01 4.42351146e-01] [2.10630259e-01 7.89369741e-01 5.57648854e-01] [5.78739482e-01 7.89369741e-01 5.57648854e-01] [2.10630259e-01 4.21260518e-01 5.57648854e-01] [4.56036408e-01 5.43963592e-01 7.75684479e-01] [4.56036408e-01 9.12072815e-01 7.75684479e-01] [8.79271850e-02 5.43963592e-01 7.75684479e-01] [8.77296926e-01 1.22703074e-01 8.90982188e-01] [2.45406148e-01 1.22703074e-01 8.90982188e-01] [8.77296926e-01 7.54593852e-01 8.90982188e-01] [1.22703074e-01 8.77296926e-01 1.09017812e-01] [1.22703074e-01 2.45406148e-01 1.09017812e-01] [7.54593852e-01 8.77296926e-01 1.09017812e-01] [5.43963592e-01 4.56036408e-01 2.24315521e-01] [9.12072815e-01 4.56036408e-01 2.24315521e-01] [5.43963592e-01 8.79271850e-02 2.24315521e-01]] cellpar = Cell([[5.681568112330457, 1.8402754029930226e-16, -1.8835156577005536e-16], [-2.8407840561652287, 4.920382318609765, -2.265064684651232e-16], [-2.8135771997511234e-16, 1.0986599158488801e-16, 8.272078472250001]]) forces = [[ 1.11561225e-25 -4.35745614e-26 -3.28031546e-09] [-1.11549274e-25 4.35400592e-26 3.28031546e-09] [ 1.11560294e-25 -4.35745614e-26 -3.28031546e-09] [-1.11553257e-25 4.35469597e-26 3.28031546e-09] [ 1.11561225e-25 -4.35745614e-26 -3.28031546e-09] [-1.11550270e-25 4.35469597e-26 3.28031546e-09] [ 1.01961305e-09 -5.88673870e-10 4.66384577e-11] [-2.97007347e-25 1.17734774e-09 4.66384577e-11] [-1.01961305e-09 -5.88673870e-10 4.66384577e-11] [-1.01961305e-09 5.88673870e-10 -4.66384577e-11] [ 1.01961305e-09 5.88673870e-10 -4.66384577e-11] [ 3.13469890e-25 -1.17734774e-09 -4.66384577e-11] [ 1.01961305e-09 -5.88673870e-10 4.66384577e-11] [-1.06674737e-25 1.17734774e-09 4.66384577e-11] [-1.01961305e-09 -5.88673870e-10 4.66384577e-11] [-1.01961305e-09 5.88673870e-10 -4.66384577e-11] [ 1.01961305e-09 5.88673870e-10 -4.66384577e-11] [ 3.27716019e-27 -1.17734774e-09 -4.66384577e-11] [ 1.01961305e-09 -5.88673870e-10 4.66384577e-11] [-1.06674737e-25 1.17734774e-09 4.66384577e-11] [-1.01961305e-09 -5.88673870e-10 4.66384577e-11] [-1.01961305e-09 5.88673870e-10 -4.66384577e-11] [ 1.01961305e-09 5.88673870e-10 -4.66384577e-11] [ 3.27716019e-27 -1.17734774e-09 -4.66384577e-11]] stress = [ 8.29239568e-11 8.29239568e-11 -9.43673759e-11 -4.86984429e-26 -1.46655915e-26 6.34853336e-28] energy per atom = -20.780719902971644 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0