element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_hR4_160_2a_a_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5848896', '5.0987512', '0.73227015', '0.22346081', '0.34499284', '0.8477762'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'N'] representative atom coordinates = [[0. 0. 0.73227015] [0. 0. 0.22346081] [0. 0. 0.34499284] [0. 0. 0.8477762 ]] spacegroup = 160 cell = [[2.5849, 0, 0], [-1.29245, 2.2385890662424, 0], [0, 0, 13.1797]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -167.020214 13.5868 BFGS: 1 16:06:57 -169.362958 12.7348 BFGS: 2 16:06:57 -171.013278 12.2761 BFGS: 3 16:06:57 -172.628883 11.4854 BFGS: 4 16:06:57 -174.134507 10.6838 BFGS: 5 16:06:57 -175.524107 9.5573 BFGS: 6 16:06:57 -176.755759 8.5523 BFGS: 7 16:06:57 -177.838342 7.2458 BFGS: 8 16:06:58 -178.759625 6.1063 BFGS: 9 16:06:58 -179.529516 5.4143 BFGS: 10 16:06:58 -180.155406 4.6323 BFGS: 11 16:06:58 -180.656631 3.9905 BFGS: 12 16:06:59 -181.061677 3.3208 BFGS: 13 16:06:59 -181.401196 2.8100 BFGS: 14 16:07:00 -181.709219 2.3517 BFGS: 15 16:07:00 -182.008863 3.4055 BFGS: 16 16:07:00 -182.314631 4.6315 BFGS: 17 16:07:00 -182.627655 5.8755 BFGS: 18 16:07:00 -182.907054 7.3937 BFGS: 19 16:07:00 -183.371358 7.8977 BFGS: 20 16:07:00 -183.740839 8.2916 BFGS: 21 16:07:00 -184.164022 8.0563 BFGS: 22 16:07:01 -184.581277 7.7654 BFGS: 23 16:07:01 -184.977355 7.3330 BFGS: 24 16:07:01 -185.343898 6.7616 BFGS: 25 16:07:01 -185.671760 6.0698 BFGS: 26 16:07:01 -185.989765 6.0292 BFGS: 27 16:07:01 -186.315324 6.5706 BFGS: 28 16:07:01 -186.612218 7.1186 BFGS: 29 16:07:01 -186.895324 7.6450 BFGS: 30 16:07:01 -187.173751 8.1478 BFGS: 31 16:07:01 -187.444440 8.6430 BFGS: 32 16:07:01 -187.709478 9.1072 BFGS: 33 16:07:02 -187.968520 9.5797 BFGS: 34 16:07:02 -188.223947 10.0344 BFGS: 35 16:07:02 -188.475467 10.4794 BFGS: 36 16:07:02 -188.723750 10.9128 BFGS: 37 16:07:02 -188.969161 11.3360 BFGS: 38 16:07:02 -189.212095 11.7491 BFGS: 39 16:07:02 -189.452863 12.1525 BFGS: 40 16:07:02 -189.691741 12.5468 BFGS: 41 16:07:03 -189.929629 12.9284 BFGS: 42 16:07:03 -190.163585 13.3068 BFGS: 43 16:07:03 -190.397351 13.6752 BFGS: 44 16:07:04 -190.630418 14.0363 BFGS: 45 16:07:04 -190.861637 14.3913 BFGS: 46 16:07:04 -191.092712 14.7368 BFGS: 47 16:07:05 -191.323252 15.0759 BFGS: 48 16:07:05 -191.553236 15.4080 BFGS: 49 16:07:06 -191.782916 15.7336 BFGS: 50 16:07:06 -192.010817 16.0537 BFGS: 51 16:07:06 -192.240371 16.3945 BFGS: 52 16:07:06 -192.460515 16.7035 BFGS: 53 16:07:07 -192.683164 17.0038 BFGS: 54 16:07:07 -192.906914 17.2994 BFGS: 55 16:07:07 -193.132005 17.5793 BFGS: 56 16:07:07 -193.353314 17.8657 BFGS: 57 16:07:08 -193.575763 18.1443 BFGS: 58 16:07:08 -193.798267 18.4177 BFGS: 59 16:07:08 -194.020443 18.6856 BFGS: 60 16:07:09 -194.241930 18.9483 BFGS: 61 16:07:09 -194.462383 19.2057 BFGS: 62 16:07:09 -194.681834 19.4791 BFGS: 63 16:07:10 -194.896159 19.7249 BFGS: 64 16:07:10 -195.108363 19.9649 BFGS: 65 16:07:10 -195.317742 20.1996 BFGS: 66 16:07:10 -195.523083 20.4278 BFGS: 67 16:07:10 -195.722326 20.6488 BFGS: 68 16:07:11 -195.909811 20.8584 BFGS: 69 16:07:11 -196.091334 21.0657 BFGS: 70 16:07:11 -196.273804 21.2662 BFGS: 71 16:07:12 -196.463060 21.4584 BFGS: 72 16:07:12 -196.670639 21.6431 BFGS: 73 16:07:12 -196.896377 21.8237 BFGS: 74 16:07:12 -197.147323 21.9994 BFGS: 75 16:07:12 -197.430461 22.1722 BFGS: 76 16:07:12 -197.752996 22.3434 BFGS: 77 16:07:12 -198.123282 22.5587 BFGS: 78 16:07:12 -198.555247 22.7314 BFGS: 79 16:07:13 -199.049550 22.9346 BFGS: 80 16:07:13 -199.616765 23.1161 BFGS: 81 16:07:13 -200.259007 23.3067 BFGS: 82 16:07:13 -200.983212 23.4974 BFGS: 83 16:07:14 -201.797632 23.7200 BFGS: 84 16:07:14 -202.708639 23.9469 BFGS: 85 16:07:14 -203.711165 24.1884 BFGS: 86 16:07:14 -204.814247 24.4506 BFGS: 87 16:07:14 -206.018384 24.7348 BFGS: 88 16:07:15 -207.329545 25.0477 BFGS: 89 16:07:15 -208.742849 25.3826 BFGS: 90 16:07:15 -210.270580 25.7528 BFGS: 91 16:07:15 -211.904320 26.1460 BFGS: 92 16:07:15 -213.664268 26.5829 BFGS: 93 16:07:16 -215.531788 27.0502 BFGS: 94 16:07:16 -217.549206 27.5660 BFGS: 95 16:07:16 -219.656413 28.1100 BFGS: 96 16:07:16 -222.023836 28.7632 BFGS: 97 16:07:16 -224.127200 29.4721 BFGS: 98 16:07:16 -226.823067 30.2169 BFGS: 99 16:07:16 -229.522535 30.8968 BFGS: 100 16:07:16 -232.330327 31.5905 BFGS: 101 16:07:16 -235.219526 32.3136 BFGS: 102 16:07:16 -238.200584 33.0475 BFGS: 103 16:07:16 -241.270068 33.8050 BFGS: 104 16:07:16 -244.431216 34.5993 BFGS: 105 16:07:16 -247.683381 35.3829 BFGS: 106 16:07:17 -251.027732 36.1694 BFGS: 107 16:07:17 -254.462262 36.9730 BFGS: 108 16:07:17 -257.992300 37.8319 BFGS: 109 16:07:17 -261.615585 38.6460 BFGS: 110 16:07:17 -265.328304 39.4709 BFGS: 111 16:07:17 -269.133176 40.2819 BFGS: 112 16:07:17 -273.024073 41.0687 BFGS: 113 16:07:18 -277.002002 41.8627 BFGS: 114 16:07:18 -281.062554 42.6106 BFGS: 115 16:07:18 -285.207763 43.4056 BFGS: 116 16:07:18 -289.429625 44.0791 BFGS: 117 16:07:18 -293.724572 44.7974 BFGS: 118 16:07:18 -298.088491 45.3657 BFGS: 119 16:07:18 -302.508078 46.1002 BFGS: 120 16:07:18 -306.853571 45.4302 BFGS: 121 16:07:18 -311.402445 45.7667 BFGS: 122 16:07:19 -316.046151 46.2866 BFGS: 123 16:07:19 -320.699191 46.6833 BFGS: 124 16:07:19 -325.337539 46.9221 BFGS: 125 16:07:19 -329.938281 47.0686 BFGS: 126 16:07:19 -334.410449 47.0989 BFGS: 127 16:07:19 -338.561671 46.9917 BFGS: 128 16:07:19 -342.779979 46.8641 BFGS: 129 16:07:19 -346.671617 46.3604 BFGS: 130 16:07:20 -350.449626 45.5143 BFGS: 131 16:07:20 -354.132952 44.2632 BFGS: 132 16:07:20 -357.775872 42.6282 BFGS: 133 16:07:20 -361.388255 40.5344 BFGS: 134 16:07:20 -364.967684 37.9947 BFGS: 135 16:07:20 -368.469695 34.8983 BFGS: 136 16:07:21 -371.837588 31.1792 BFGS: 137 16:07:21 -375.002100 26.7764 BFGS: 138 16:07:21 -377.888501 23.7292 BFGS: 139 16:07:21 -380.421578 24.6038 BFGS: 140 16:07:21 -382.535937 25.4343 BFGS: 141 16:07:21 -384.189809 26.1861 BFGS: 142 16:07:22 -385.401306 26.7971 BFGS: 143 16:07:22 -385.996061 26.9428 BFGS: 144 16:07:22 -386.530564 26.8356 BFGS: 145 16:07:22 -386.812849 26.7423 BFGS: 146 16:07:22 -387.795510 25.9849 BFGS: 147 16:07:22 -388.895069 25.5063 BFGS: 148 16:07:22 -390.145816 28.4595 BFGS: 149 16:07:22 -391.508683 30.4055 BFGS: 150 16:07:22 -392.947518 31.4768 BFGS: 151 16:07:23 -394.434412 31.8075 BFGS: 152 16:07:23 -395.940727 31.4810 BFGS: 153 16:07:23 -397.444170 30.5397 BFGS: 154 16:07:23 -398.918746 29.0683 BFGS: 155 16:07:23 -400.336853 27.1686 BFGS: 156 16:07:23 -401.681565 24.9068 BFGS: 157 16:07:23 -402.931267 22.3885 BFGS: 158 16:07:24 -404.072632 19.7073 BFGS: 159 16:07:24 -405.094395 16.9266 BFGS: 160 16:07:24 -405.986980 15.5559 BFGS: 161 16:07:24 -406.749132 14.5803 BFGS: 162 16:07:24 -407.380589 13.5642 BFGS: 163 16:07:24 -407.887988 12.5107 BFGS: 164 16:07:25 -408.283554 11.4177 BFGS: 165 16:07:25 -408.586123 12.8168 BFGS: 166 16:07:25 -408.816810 14.1912 BFGS: 167 16:07:25 -408.993658 15.3014 BFGS: 168 16:07:25 -409.126163 16.2114 BFGS: 169 16:07:26 -409.216204 16.8628 BFGS: 170 16:07:26 -409.255244 17.2124 BFGS: 171 16:07:26 -409.269962 17.3361 BFGS: 172 16:07:26 -409.272875 17.5559 BFGS: 173 16:07:27 -409.275618 17.6464 BFGS: 174 16:07:27 -409.283889 17.8108 BFGS: 175 16:07:27 -409.303780 18.0016 BFGS: 176 16:07:27 -409.354083 18.1803 BFGS: 177 16:07:27 -409.479634 18.1444 BFGS: 178 16:07:28 -409.781266 17.3194 BFGS: 179 16:07:28 -410.414052 18.5383 BFGS: 180 16:07:28 -411.323145 20.0981 BFGS: 181 16:07:28 -411.902890 11.9303 BFGS: 182 16:07:28 -412.063221 3.3128 BFGS: 183 16:07:29 -412.078499 0.7301 BFGS: 184 16:07:29 -412.078934 0.5254 BFGS: 185 16:07:29 -412.079386 0.0221 BFGS: 186 16:07:29 -412.079388 0.0056 BFGS: 187 16:07:29 -412.079388 0.0001 BFGS: 188 16:07:29 -412.079388 0.0000 BFGS: 189 16:07:30 -412.079388 0.0000 BFGS: 190 16:07:30 -412.079388 0.0000 Minimization converged after 190 steps. Maximum force component: 6.5021779911545836e-09 eV/Angstrom Maximum stress component: 1.129789813452186e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 7.43407498e-01] [6.66666667e-01 3.33333333e-01 7.67408308e-02] [3.33333333e-01 6.66666667e-01 4.10074164e-01] [1.13330449e-16 5.48595864e-17 2.40569733e-01] [6.66666667e-01 3.33333333e-01 5.73903066e-01] [3.33333333e-01 6.66666667e-01 9.07236399e-01] [1.01275744e-16 3.07501757e-17 3.32027660e-01] [6.66666667e-01 3.33333333e-01 6.65360993e-01] [3.33333333e-01 6.66666667e-01 9.98694327e-01] [0.00000000e+00 1.00000000e+00 8.32504567e-01] [6.66666667e-01 3.33333333e-01 1.65837900e-01] [3.33333333e-01 6.66666667e-01 4.99171234e-01]] cellpar = Cell([[1.5494884972268592, 2.472450339226757e-16, -4.81933962088104e-15], [-0.7747442486134294, 1.3418964014702262, 3.7375487860352454e-15], [-2.5526852615621454e-14, 1.131246202840821e-14, 16.56067441155111]]) forces = [[ 1.00225471e-23 -4.44158491e-24 -6.50217799e-09] [ 1.00225471e-23 -4.44158491e-24 -6.50217799e-09] [ 1.00225471e-23 -4.44158491e-24 -6.50217799e-09] [-4.47089375e-24 1.98131813e-24 2.90051488e-09] [-4.47089375e-24 1.98131813e-24 2.90051488e-09] [-4.47089375e-24 1.98131813e-24 2.90051488e-09] [-5.53352847e-25 2.45223458e-25 3.58990451e-10] [-5.53352847e-25 2.45223458e-25 3.58990451e-10] [-5.53352847e-25 2.45223458e-25 3.58990451e-10] [-4.99830426e-24 2.21504500e-24 3.24267511e-09] [-4.99830426e-24 2.21504500e-24 3.24267511e-09] [-4.99830426e-24 2.21504500e-24 3.24267511e-09]] stress = [ 1.12978981e-09 1.12978981e-09 -7.09749694e-10 -6.94146997e-26 -4.66045046e-25 -9.84589886e-24] energy per atom = -34.3399490178649 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0