element(s): ['B'] AFLOW prototype label: A_hR105_166_ac9h4i Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.91326', '2.1759805', '0.11520651', '0.49724858', '0.33645544', '0.40033609', '0.65871094', '0.50455492', '0.83541561', '0.39590867', '0.0096481682', '0.30113946', '0.81327725', '0.30083598', '0.99410799', '0.11558692', '0.9317672', '0.010731062', '0.27881581', '0.1184765', '0.28643653', '0.49610914', '0.150688', '0.32577354', '0.6048749', '0.94904375', '0.33403159', '0.29981658', '0.81592125', '0.12440485', '0.40404333', '0.9196975', '0.13644822'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.11520651] [0.05359771 0.94640229 0.44365087] [0.91387505 0.08612495 0.48646104] [0.8897131 0.1102869 0.61484182] [0.1287535 0.8712465 0.26715517] [0.8292874 0.1707126 0.47185206] [0.76890933 0.23109067 0.53192665] [0.72793991 0.27206009 0.38764701] [0.91063842 0.08936158 0.10009264] [0.94401332 0.05598668 0.17446318] [0.00158331 0.17350223 0.32419023] [0.70471484 0.680273 0.62931675] [0.71102396 0.59745964 0.41338089] [0.64971854 0.56703218 0.48672968]] spacegroup = 166 cell = [[10.9133, 0, 0], [-5.45665, 9.4511950391207, 0], [0, 0, 23.747]] ========================================= Step Time Energy fmax BFGS: 0 15:44:58 -240.671388 12.5081 BFGS: 1 15:44:59 -239.616924 4.8342 BFGS: 2 15:45:00 -242.580990 9.3022 BFGS: 3 15:45:01 -244.265117 15.4956 BFGS: 4 15:45:02 -246.316908 18.0650 BFGS: 5 15:45:04 -248.919917 10.9152 BFGS: 6 15:45:05 -250.451163 3.7831 BFGS: 7 15:45:06 -256.605690 8.5473 BFGS: 8 15:45:07 -259.995133 2.3766 BFGS: 9 15:45:08 -265.966422 2.5713 BFGS: 10 15:45:09 -272.614328 5.3143 BFGS: 11 15:45:11 -279.066532 2.9695 BFGS: 12 15:45:13 -286.654259 3.3681 BFGS: 13 15:45:14 -294.551595 4.0627 BFGS: 14 15:45:15 -302.597510 3.8049 BFGS: 15 15:45:16 -310.347988 3.6175 BFGS: 16 15:45:17 -318.400433 3.5711 BFGS: 17 15:45:18 -327.250616 3.3783 BFGS: 18 15:45:21 -335.524595 2.9703 BFGS: 19 15:45:23 -345.096121 2.6522 BFGS: 20 15:45:25 -355.419305 2.5763 BFGS: 21 15:45:27 -366.471630 2.6345 BFGS: 22 15:45:29 -379.297221 7.4731 BFGS: 23 15:45:30 -390.696902 19.0589 BFGS: 24 15:45:31 -403.587602 21.8097 BFGS: 25 15:45:32 -416.678575 20.8781 BFGS: 26 15:45:33 -423.525729 27.2754 BFGS: 27 15:45:35 -435.384379 10.8503 BFGS: 28 15:45:36 -453.251616 16.0883 BFGS: 29 15:45:36 -473.499265 9.5462 BFGS: 30 15:45:37 -485.622775 39.1822 BFGS: 31 15:45:37 -506.434735 31.4326 BFGS: 32 15:45:38 -523.021829 27.2088 BFGS: 33 15:45:38 -539.570207 15.1865 BFGS: 34 15:45:39 -556.729106 28.0821 BFGS: 35 15:45:40 -573.275276 24.4089 BFGS: 36 15:45:40 -591.115635 51.2273 BFGS: 37 15:45:41 -609.137675 55.8449 BFGS: 38 15:45:42 -626.446879 54.3190 BFGS: 39 15:45:42 -642.418128 53.2775 BFGS: 40 15:45:42 -657.102822 52.7651 BFGS: 41 15:45:43 -669.428152 52.1403 BFGS: 42 15:45:44 -681.909689 49.3247 BFGS: 43 15:45:44 -693.560950 48.1515 BFGS: 44 15:45:45 -704.054025 48.6583 BFGS: 45 15:45:45 -713.701560 52.5598 BFGS: 46 15:45:46 -723.071477 51.9071 BFGS: 47 15:45:46 -731.625489 24.4768 BFGS: 48 15:45:47 -740.468090 7.3517 BFGS: 49 15:45:47 -748.237187 19.3878 BFGS: 50 15:45:47 -755.406256 7.9472 BFGS: 51 15:45:48 -761.752453 15.7938 BFGS: 52 15:45:49 -776.725059 2103.6145 BFGS: 53 15:45:49 -775.381805 197.1442 BFGS: 54 15:45:50 -753.251250 88.6704 BFGS: 55 15:45:50 -776.809830 32.6173 BFGS: 56 15:45:51 -781.395655 4.3785 BFGS: 57 15:45:51 -787.922368 31.3364 BFGS: 58 15:45:52 -797.587728 653.6263 BFGS: 59 15:45:52 -799.916330 345.5511 BFGS: 60 15:45:53 -803.880197 39.1696 BFGS: 61 15:45:53 -810.238846 34.4236 BFGS: 62 15:45:53 -814.171412 32.7292 BFGS: 63 15:45:54 -820.521357 34.7370 BFGS: 64 15:45:54 -828.947510 28.7876 BFGS: 65 15:45:55 -830.847791 31.0952 BFGS: 66 15:45:55 -838.859454 37.3693 BFGS: 67 15:45:55 -844.721221 35.2127 BFGS: 68 15:45:56 -849.838453 33.0358 BFGS: 69 15:45:56 -854.285516 31.5518 BFGS: 70 15:45:57 -859.172428 31.7383 BFGS: 71 15:45:57 -864.384374 33.8387 BFGS: 72 15:45:57 -867.457698 34.9459 BFGS: 73 15:45:58 -874.106962 13.2517 BFGS: 74 15:45:58 -879.120648 23.6322 BFGS: 75 15:45:58 -884.000476 30.9727 BFGS: 76 15:45:59 -890.715285 30.5995 BFGS: 77 15:45:59 -899.154447 29.8826 BFGS: 78 15:46:00 -906.812151 22.3207 BFGS: 79 15:46:00 -911.554973 26.7566 BFGS: 80 15:46:00 -918.905991 28.6647 BFGS: 81 15:46:00 -926.330393 32.3196 BFGS: 82 15:46:01 -933.493065 48.3930 BFGS: 83 15:46:01 -941.600649 92.2761 BFGS: 84 15:46:02 -950.556308 399.8717 BFGS: 85 15:46:02 -973.029053 3137.7865 BFGS: 86 15:46:02 -983.862757 3694.3094 BFGS: 87 15:46:03 -991.455204 2802.5363 BFGS: 88 15:46:03 -966.196521 143.7882 BFGS: 89 15:46:04 -971.422107 172.6883 BFGS: 90 15:46:04 -976.829554 211.1097 BFGS: 91 15:46:04 -980.238249 222.9326 BFGS: 92 15:46:05 -989.098702 525.2799 BFGS: 93 15:46:05 -1009.708607 425.2351 BFGS: 94 15:46:05 -997.281684 1972.0287 BFGS: 95 15:46:06 -987.778136 168.9584 BFGS: 96 15:46:06 -989.222770 67.4770 BFGS: 97 15:46:06 -993.683628 192.6547 BFGS: 98 15:46:07 -994.721346 95.7198 BFGS: 99 15:46:07 -999.752437 2015.4472 BFGS: 100 15:46:07 -991.460614 761.0523 BFGS: 101 15:46:08 -988.101210 1643.2899 BFGS: 102 15:46:08 -959.047361 431.8733 BFGS: 103 15:46:08 -989.659477 1821.1632 BFGS: 104 15:46:09 -1002.450090 1722.5162 BFGS: 105 15:46:09 -987.728844 644.8810 BFGS: 106 15:46:09 -994.905050 1362.0041 BFGS: 107 15:46:10 -993.966803 370.7927 BFGS: 108 15:46:10 -1001.135849 1121.9561 BFGS: 109 15:46:10 -1014.963298 269.1046 BFGS: 110 15:46:10 -1015.673495 432.4418 BFGS: 111 15:46:11 -1018.525487 422.5968 BFGS: 112 15:46:11 -1021.364699 385.6935 BFGS: 113 15:46:11 -1024.355708 359.3505 BFGS: 114 15:46:12 -1027.629480 523.1803 BFGS: 115 15:46:12 -1032.276749 1169.3185 BFGS: 116 15:46:12 -1040.827094 2484.7394 BFGS: 117 15:46:12 -1019.367841 2320.9809 BFGS: 118 15:46:13 -1047.583293 1679.3829 BFGS: 119 15:46:13 -1021.040441 2602.2182 BFGS: 120 15:46:13 -1037.697370 1500.6885 BFGS: 121 15:46:14 -1014.174625 1878.2430 BFGS: 122 15:46:14 -1038.490244 1403.1341 BFGS: 123 15:46:14 -1035.630934 1535.8833 BFGS: 124 15:46:15 -1045.652717 1355.1100 BFGS: 125 15:46:15 -1047.321046 3512.0996 BFGS: 126 15:46:15 -1055.894864 304.7548 Minimization stalled after 127 steps. Maximum force component: 245.50517587636563 eV/Angstrom Maximum stress component: 0.08804927300593143 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[2.60164339e-30 9.04147897e-31 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.30904368e-17 0.00000000e+00 1.65546155e-01] [0.00000000e+00 1.08265606e-17 8.34453845e-01] [6.66666667e-01 3.33333333e-01 4.98879489e-01] [6.66666667e-01 3.33333333e-01 1.67787178e-01] [3.33333333e-01 6.66666667e-01 8.32212822e-01] [3.33333333e-01 6.66666667e-01 5.01120511e-01] [4.49452545e-03 9.95505475e-01 4.50159075e-01] [4.49452545e-03 8.98905091e-03 4.50159075e-01] [9.91010949e-01 9.95505475e-01 4.50159075e-01] [9.95505475e-01 4.49452545e-03 5.49840925e-01] [8.98905091e-03 4.49452545e-03 5.49840925e-01] [9.95505475e-01 9.91010949e-01 5.49840925e-01] [6.71161192e-01 3.28838808e-01 7.83492408e-01] [6.71161192e-01 3.42322384e-01 7.83492408e-01] [6.57677616e-01 3.28838808e-01 7.83492408e-01] [6.62172141e-01 3.37827859e-01 8.83174259e-01] [6.75655718e-01 3.37827859e-01 8.83174259e-01] [6.62172141e-01 3.24344282e-01 8.83174259e-01] [3.37827859e-01 6.62172141e-01 1.16825741e-01] [3.37827859e-01 6.75655718e-01 1.16825741e-01] [3.24344282e-01 6.62172141e-01 1.16825741e-01] [3.28838808e-01 6.71161192e-01 2.16507592e-01] [3.42322384e-01 6.71161192e-01 2.16507592e-01] [3.28838808e-01 6.57677616e-01 2.16507592e-01] [5.92603620e-08 9.99999941e-01 4.55235371e-01] [5.92603624e-08 1.18520725e-07 4.55235371e-01] [9.99999881e-01 9.99999941e-01 4.55235371e-01] [9.99999941e-01 5.92603624e-08 5.44764629e-01] [1.18520726e-07 5.92603624e-08 5.44764629e-01] [9.99999941e-01 9.99999881e-01 5.44764629e-01] [6.66666726e-01 3.33333274e-01 7.88568704e-01] [6.66666726e-01 3.33333452e-01 7.88568704e-01] [6.66666548e-01 3.33333274e-01 7.88568704e-01] [6.66666607e-01 3.33333393e-01 8.78097963e-01] [6.66666785e-01 3.33333393e-01 8.78097963e-01] [6.66666607e-01 3.33333215e-01 8.78097963e-01] [3.33333393e-01 6.66666607e-01 1.21902037e-01] [3.33333393e-01 6.66666785e-01 1.21902037e-01] [3.33333215e-01 6.66666607e-01 1.21902037e-01] [3.33333274e-01 6.66666726e-01 2.11431296e-01] [3.33333452e-01 6.66666726e-01 2.11431296e-01] [3.33333274e-01 6.66666548e-01 2.11431296e-01] [8.83622258e-01 1.16377742e-01 6.33906692e-01] [8.83622258e-01 7.67244515e-01 6.33906692e-01] [2.32755485e-01 1.16377742e-01 6.33906692e-01] [1.16377742e-01 8.83622258e-01 3.66093308e-01] [7.67244515e-01 8.83622258e-01 3.66093308e-01] [1.16377742e-01 2.32755485e-01 3.66093308e-01] [5.50288924e-01 4.49711076e-01 9.67240026e-01] [5.50288924e-01 1.00577849e-01 9.67240026e-01] [8.99422151e-01 4.49711076e-01 9.67240026e-01] [7.83044409e-01 2.16955591e-01 6.99426641e-01] [4.33911182e-01 2.16955591e-01 6.99426641e-01] [7.83044409e-01 5.66088818e-01 6.99426641e-01] [2.16955591e-01 7.83044409e-01 3.00573359e-01] [2.16955591e-01 4.33911182e-01 3.00573359e-01] [5.66088818e-01 7.83044409e-01 3.00573359e-01] [4.49711076e-01 5.50288924e-01 3.27599744e-02] [1.00577849e-01 5.50288924e-01 3.27599744e-02] [4.49711076e-01 8.99422151e-01 3.27599744e-02] [1.51771453e-01 8.48228547e-01 2.80735277e-01] [1.51771453e-01 3.03542905e-01 2.80735277e-01] [6.96457095e-01 8.48228547e-01 2.80735277e-01] [8.48228547e-01 1.51771453e-01 7.19264723e-01] [3.03542905e-01 1.51771453e-01 7.19264723e-01] [8.48228547e-01 6.96457095e-01 7.19264723e-01] [8.18438119e-01 1.81561881e-01 6.14068611e-01] [8.18438119e-01 6.36876239e-01 6.14068611e-01] [3.63123761e-01 1.81561881e-01 6.14068611e-01] [5.14895214e-01 4.85104786e-01 5.25980560e-02] [9.70209572e-01 4.85104786e-01 5.25980560e-02] [5.14895214e-01 2.97904279e-02 5.25980560e-02] [4.85104786e-01 5.14895214e-01 9.47401944e-01] [4.85104786e-01 9.70209572e-01 9.47401944e-01] [2.97904279e-02 5.14895214e-01 9.47401944e-01] [1.81561881e-01 8.18438119e-01 3.85931389e-01] [6.36876239e-01 8.18438119e-01 3.85931389e-01] [1.81561881e-01 3.63123761e-01 3.85931389e-01] [7.79378358e-01 2.20621642e-01 4.74775683e-01] [7.79378358e-01 5.58756717e-01 4.74775683e-01] [4.41243283e-01 2.20621642e-01 4.74775683e-01] [2.20621642e-01 7.79378358e-01 5.25224317e-01] [5.58756717e-01 7.79378358e-01 5.25224317e-01] [2.20621642e-01 4.41243283e-01 5.25224317e-01] [4.46045025e-01 5.53954975e-01 8.08109016e-01] [4.46045025e-01 8.92090050e-01 8.08109016e-01] 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9.18340816e-01] [ 7.56671291e-01 -4.61253256e-01 9.18340816e-01] [-7.77792682e-01 -4.24669933e-01 9.18340816e-01] [ 7.56671291e-01 4.61253256e-01 -9.18340816e-01] [-7.77792682e-01 4.24669933e-01 -9.18340816e-01] [ 2.11213912e-02 -8.85923188e-01 -9.18340816e-01] [ 2.11213912e-02 8.85923188e-01 9.18340816e-01] [ 7.56671291e-01 -4.61253256e-01 9.18340816e-01] [-7.77792682e-01 -4.24669933e-01 9.18340816e-01] [ 7.56671291e-01 4.61253256e-01 -9.18340816e-01] [-7.77792682e-01 4.24669933e-01 -9.18340816e-01] [ 2.11213912e-02 -8.85923188e-01 -9.18340816e-01] [ 2.11213912e-02 8.85923188e-01 9.18340816e-01] [ 7.56671291e-01 -4.61253256e-01 9.18340816e-01] [-7.77792682e-01 -4.24669933e-01 9.18340816e-01] [ 1.76033693e+00 4.19574429e-01 -1.31772540e+00] [-1.24353058e+00 1.31470929e+00 -1.31772540e+00] [-5.16806351e-01 -1.73428372e+00 -1.31772540e+00] [-5.16806351e-01 1.73428372e+00 1.31772540e+00] [ 1.76033693e+00 -4.19574429e-01 1.31772540e+00] [-1.24353058e+00 -1.31470929e+00 1.31772540e+00] [ 1.76033693e+00 4.19574429e-01 -1.31772540e+00] [-1.24353058e+00 1.31470929e+00 -1.31772540e+00] [-5.16806351e-01 -1.73428372e+00 -1.31772540e+00] [-5.16806351e-01 1.73428372e+00 1.31772540e+00] [ 1.76033693e+00 -4.19574429e-01 1.31772540e+00] [-1.24353058e+00 -1.31470929e+00 1.31772540e+00] [ 1.76033693e+00 4.19574429e-01 -1.31772540e+00] [-1.24353058e+00 1.31470929e+00 -1.31772540e+00] [-5.16806351e-01 -1.73428372e+00 -1.31772540e+00] [-5.16806351e-01 1.73428372e+00 1.31772540e+00] [ 1.76033693e+00 -4.19574429e-01 1.31772540e+00] [-1.24353058e+00 -1.31470929e+00 1.31772540e+00] [-1.76033693e+00 -4.19574429e-01 1.31772540e+00] [ 1.24353058e+00 -1.31470929e+00 1.31772540e+00] [ 5.16806351e-01 1.73428372e+00 1.31772540e+00] [ 5.16806351e-01 -1.73428372e+00 -1.31772540e+00] [-1.76033693e+00 4.19574429e-01 -1.31772540e+00] [ 1.24353058e+00 1.31470929e+00 -1.31772540e+00] [-1.76033693e+00 -4.19574429e-01 1.31772540e+00] [ 1.24353058e+00 -1.31470929e+00 1.31772540e+00] [ 5.16806351e-01 1.73428372e+00 1.31772540e+00] [ 5.16806351e-01 -1.73428372e+00 -1.31772540e+00] [-1.76033693e+00 4.19574429e-01 -1.31772540e+00] [ 1.24353058e+00 1.31470929e+00 -1.31772540e+00] [-1.76033693e+00 -4.19574429e-01 1.31772540e+00] [ 1.24353058e+00 -1.31470929e+00 1.31772540e+00] [ 5.16806351e-01 1.73428372e+00 1.31772540e+00] [ 5.16806351e-01 -1.73428372e+00 -1.31772540e+00] [-1.76033693e+00 4.19574429e-01 -1.31772540e+00] [ 1.24353058e+00 1.31470929e+00 -1.31772540e+00]] stress = [-5.82401816e-02 -5.82401816e-02 8.80492730e-02 2.88985325e-17 9.25377279e-18 2.96408807e-18] energy per atom = -3.3520471861291377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0