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 12:30:01 -214.078779 11.757863 BFGS: 1 12:30:02 -217.240567 11.174071 BFGS: 2 12:30:02 -219.598237 10.821048 BFGS: 3 12:30:02 -221.715470 10.615850 BFGS: 4 12:30:03 -223.764057 10.474353 BFGS: 5 12:30:03 -225.797613 10.366658 BFGS: 6 12:30:04 -227.830344 10.270020 BFGS: 7 12:30:04 -229.862504 10.173400 BFGS: 8 12:30:04 -231.890051 10.074360 BFGS: 9 12:30:05 -233.906157 9.972727 BFGS: 10 12:30:05 -235.902049 9.869207 BFGS: 11 12:30:06 -237.868187 9.765086 BFGS: 12 12:30:06 -239.795846 9.662065 BFGS: 13 12:30:07 -241.680740 9.584487 BFGS: 14 12:30:07 -243.515650 9.490046 BFGS: 15 12:30:07 -245.307126 9.405134 BFGS: 16 12:30:08 -247.058693 9.323357 BFGS: 17 12:30:08 -248.775818 9.249069 BFGS: 18 12:30:09 -250.465705 9.182340 BFGS: 19 12:30:09 -252.137834 9.141909 BFGS: 20 12:30:10 -253.800409 9.087645 BFGS: 21 12:30:10 -255.452601 9.038370 BFGS: 22 12:30:10 -257.096708 9.002689 BFGS: 23 12:30:11 -258.734576 8.962307 BFGS: 24 12:30:11 -260.366355 9.145351 BFGS: 25 12:30:12 -261.992199 9.515665 BFGS: 26 12:30:12 -263.612904 9.876614 BFGS: 27 12:30:13 -265.229391 10.199470 BFGS: 28 12:30:13 -266.811260 10.459757 BFGS: 29 12:30:14 -268.305149 10.620620 BFGS: 30 12:30:14 -269.612654 10.645190 BFGS: 31 12:30:15 -270.825031 10.667012 BFGS: 32 12:30:15 -271.902148 10.644412 BFGS: 33 12:30:16 -272.912378 10.618728 BFGS: 34 12:30:16 -273.885244 10.590451 BFGS: 35 12:30:17 -274.832417 10.560307 BFGS: 36 12:30:17 -275.751382 10.514444 BFGS: 37 12:30:18 -276.659959 10.780310 BFGS: 38 12:30:18 -277.558929 11.333176 BFGS: 39 12:30:19 -278.443786 11.875697 BFGS: 40 12:30:19 -279.317988 12.417109 BFGS: 41 12:30:20 -280.191612 12.961294 BFGS: 42 12:30:20 -281.065718 13.509297 BFGS: 43 12:30:21 -281.941568 14.062233 BFGS: 44 12:30:21 -282.810812 14.615428 BFGS: 45 12:30:22 -283.687330 15.181001 BFGS: 46 12:30:22 -284.573026 15.760723 BFGS: 47 12:30:23 -285.461995 16.349339 BFGS: 48 12:30:23 -286.363931 16.956506 BFGS: 49 12:30:24 -287.280699 17.584539 BFGS: 50 12:30:24 -288.214243 18.235976 BFGS: 51 12:30:25 -289.166648 18.913622 BFGS: 52 12:30:25 -290.140195 19.620614 BFGS: 53 12:30:26 -291.137461 20.360507 BFGS: 54 12:30:26 -292.160313 21.136016 BFGS: 55 12:30:27 -293.213055 21.953028 BFGS: 56 12:30:27 -294.299583 22.816962 BFGS: 57 12:30:28 -295.425047 23.735422 BFGS: 58 12:30:28 -296.592057 24.709202 BFGS: 59 12:30:29 -297.808263 25.751073 BFGS: 60 12:30:29 -299.079135 26.869174 BFGS: 61 12:30:30 -300.408953 28.070628 BFGS: 62 12:30:30 -301.799041 29.359779 BFGS: 63 12:30:31 -303.246310 30.734135 BFGS: 64 12:30:31 -304.740052 32.182404 BFGS: 65 12:30:32 -306.265908 33.688038 BFGS: 66 12:30:33 -307.806297 35.225918 BFGS: 67 12:30:33 -309.292990 36.719214 BFGS: 68 12:30:34 -310.733237 38.162616 BFGS: 69 12:30:35 -312.134324 39.553864 BFGS: 70 12:30:35 -313.499536 40.888453 BFGS: 71 12:30:36 -314.831097 42.162009 BFGS: 72 12:30:37 -316.117084 43.356433 BFGS: 73 12:30:38 -317.376556 44.490720 BFGS: 74 12:30:38 -318.608956 45.562972 BFGS: 75 12:30:39 -319.815255 46.574119 BFGS: 76 12:30:40 -320.988336 47.517675 BFGS: 77 12:30:40 -322.140960 48.407221 BFGS: 78 12:30:41 -323.273999 49.245046 BFGS: 79 12:30:42 -324.389857 50.034275 BFGS: 80 12:30:42 -325.472609 50.762618 BFGS: 81 12:30:43 -326.547625 51.458356 BFGS: 82 12:30:44 -327.587233 52.091724 BFGS: 83 12:30:45 -328.615917 52.691708 BFGS: 84 12:30:46 -329.651693 53.277512 BFGS: 85 12:30:47 -330.695422 53.855121 BFGS: 86 12:30:48 -331.737120 54.406292 BFGS: 87 12:30:48 -332.741553 54.903979 BFGS: 88 12:30:49 -333.773701 55.412114 BFGS: 89 12:30:50 -334.832315 55.929495 BFGS: 90 12:30:51 -335.917851 56.456664 BFGS: 91 12:30:52 -337.031818 56.995213 BFGS: 92 12:30:53 -338.176400 57.547404 BFGS: 93 12:30:54 -339.354182 58.115888 BFGS: 94 12:30:55 -340.567906 58.703488 BFGS: 95 12:30:55 -341.820213 59.312981 BFGS: 96 12:30:56 -343.114807 59.946867 BFGS: 97 12:30:57 -344.407160 60.567868 BFGS: 98 12:30:58 -345.751702 61.224691 BFGS: 99 12:30:59 -347.151723 61.917004 BFGS: 100 12:31:00 -348.536052 62.578604 BFGS: 101 12:31:00 -349.965826 63.272450 BFGS: 102 12:31:02 -351.406544 63.966788 BFGS: 103 12:31:02 -352.926023 64.728444 BFGS: 104 12:31:03 -354.445486 65.500908 BFGS: 105 12:31:04 -355.953945 66.282014 BFGS: 106 12:31:05 -357.455910 67.071414 BFGS: 107 12:31:06 -358.954611 67.869662 BFGS: 108 12:31:07 -360.452326 68.678055 BFGS: 109 12:31:08 -361.950751 69.498440 BFGS: 110 12:31:08 -363.451332 70.333016 BFGS: 111 12:31:09 -364.955885 71.184161 BFGS: 112 12:31:10 -366.463643 72.047570 BFGS: 113 12:31:11 -367.984570 72.931778 BFGS: 114 12:31:12 -369.511735 73.832681 BFGS: 115 12:31:13 -371.048292 74.762992 BFGS: 116 12:31:13 -372.600842 75.722113 BFGS: 117 12:31:14 -374.173592 76.710714 BFGS: 118 12:31:15 -375.771240 77.729286 BFGS: 119 12:31:17 -377.398590 78.777458 BFGS: 120 12:31:18 -379.062493 79.865093 BFGS: 121 12:31:19 -380.776005 80.970769 BFGS: 122 12:31:20 -382.533681 82.096148 BFGS: 123 12:31:20 -384.346401 83.245242 BFGS: 124 12:31:21 -386.225129 84.401442 BFGS: 125 12:31:22 -388.189260 85.563084 BFGS: 126 12:31:23 -390.248633 86.719950 BFGS: 127 12:31:24 -392.415740 87.848966 BFGS: 128 12:31:25 -394.711602 88.940120 BFGS: 129 12:31:26 -397.155914 89.969657 BFGS: 130 12:31:27 -399.772136 90.904520 BFGS: 131 12:31:27 -402.580585 91.713091 BFGS: 132 12:31:28 -405.624061 92.344889 BFGS: 133 12:31:30 -408.934850 92.743248 BFGS: 134 12:31:30 -412.569908 92.830004 BFGS: 135 12:31:32 -416.602841 92.477791 BFGS: 136 12:31:33 -421.072804 91.572268 BFGS: 137 12:31:33 -426.246554 89.793349 BFGS: 138 12:31:35 -432.294033 86.772100 BFGS: 139 12:31:36 -439.881444 81.485507 BFGS: 140 12:31:37 -447.655019 74.243003 BFGS: 141 12:31:38 -455.151492 65.573608 BFGS: 142 12:31:39 -462.901833 55.387017 BFGS: 143 12:31:40 -470.822946 44.084765 BFGS: 144 12:31:41 -476.379524 35.906144 BFGS: 145 12:31:42 -480.163826 30.354456 BFGS: 146 12:31:43 -483.283986 25.712459 BFGS: 147 12:31:44 -485.611727 22.151799 BFGS: 148 12:31:45 -487.559400 18.942156 BFGS: 149 12:31:46 -489.032541 16.266825 BFGS: 150 12:31:47 -490.204195 13.794566 BFGS: 151 12:31:48 -491.052280 11.650123 BFGS: 152 12:31:49 -491.670280 9.643599 BFGS: 153 12:31:50 -492.073730 8.799614 BFGS: 154 12:31:51 -492.361773 8.465470 BFGS: 155 12:31:52 -492.621821 8.238136 BFGS: 156 12:31:52 -493.044779 7.631545 BFGS: 157 12:31:53 -493.701937 7.283936 BFGS: 158 12:31:54 -494.461945 6.829422 BFGS: 159 12:31:55 -495.281089 6.259574 BFGS: 160 12:31:57 -496.138155 5.542551 BFGS: 161 12:31:57 -496.999805 4.606203 BFGS: 162 12:31:58 -497.793976 3.639807 BFGS: 163 12:31:59 -498.411934 2.382993 BFGS: 164 12:32:00 -498.704308 0.784936 BFGS: 165 12:32:01 -498.730285 0.375432 BFGS: 166 12:32:02 -498.736269 0.130574 BFGS: 167 12:32:04 -498.736376 0.109689 BFGS: 168 12:32:05 -498.736417 0.097926 BFGS: 169 12:32:06 -498.736438 0.090648 BFGS: 170 12:32:07 -498.736454 0.083296 BFGS: 171 12:32:09 -498.736461 0.081316 BFGS: 172 12:32:10 -498.736470 0.077751 BFGS: 173 12:32:11 -498.736471 0.077925 BFGS: 174 12:32:12 -498.736481 0.079487 BFGS: 175 12:32:13 -498.736496 0.080792 BFGS: 176 12:32:14 -498.736541 0.081719 BFGS: 177 12:32:15 -498.736639 0.078717 BFGS: 178 12:32:16 -498.736832 0.078080 BFGS: 179 12:32:17 -498.737077 0.069713 BFGS: 180 12:32:19 -498.737236 0.033912 BFGS: 181 12:32:20 -498.737275 0.006287 BFGS: 182 12:32:21 -498.737278 0.000600 BFGS: 183 12:32:22 -498.737278 0.000058 BFGS: 184 12:32:23 -498.737278 0.000003 BFGS: 185 12:32:24 -498.737278 0.000000 BFGS: 186 12:32:25 -498.737278 0.000000 BFGS: 187 12:32:26 -498.737278 0.000000 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