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 17:02:01 -167.020214 13.586763 BFGS: 1 17:02:01 -169.362958 12.734801 BFGS: 2 17:02:02 -171.013278 12.276109 BFGS: 3 17:02:02 -172.628883 11.485372 BFGS: 4 17:02:03 -174.134507 10.683772 BFGS: 5 17:02:04 -175.524107 9.557282 BFGS: 6 17:02:05 -176.755759 8.552282 BFGS: 7 17:02:06 -177.838342 7.245838 BFGS: 8 17:02:06 -178.759625 6.106299 BFGS: 9 17:02:07 -179.529516 5.414272 BFGS: 10 17:02:07 -180.155406 4.632327 BFGS: 11 17:02:08 -180.656631 3.990458 BFGS: 12 17:02:08 -181.061677 3.320834 BFGS: 13 17:02:08 -181.401196 2.809959 BFGS: 14 17:02:09 -181.709219 2.351660 BFGS: 15 17:02:09 -182.008863 3.405491 BFGS: 16 17:02:09 -182.314631 4.631465 BFGS: 17 17:02:09 -182.627655 5.875467 BFGS: 18 17:02:10 -182.907054 7.393677 BFGS: 19 17:02:10 -183.371358 7.897676 BFGS: 20 17:02:11 -183.740839 8.291635 BFGS: 21 17:02:11 -184.164022 8.056310 BFGS: 22 17:02:11 -184.581277 7.765359 BFGS: 23 17:02:12 -184.977355 7.332984 BFGS: 24 17:02:12 -185.343898 6.761564 BFGS: 25 17:02:13 -185.671760 6.069776 BFGS: 26 17:02:13 -185.989765 6.029164 BFGS: 27 17:02:13 -186.315324 6.570555 BFGS: 28 17:02:13 -186.612218 7.118560 BFGS: 29 17:02:13 -186.895324 7.645019 BFGS: 30 17:02:14 -187.173751 8.147837 BFGS: 31 17:02:14 -187.444440 8.642988 BFGS: 32 17:02:14 -187.709478 9.107221 BFGS: 33 17:02:14 -187.968520 9.579709 BFGS: 34 17:02:14 -188.223947 10.034390 BFGS: 35 17:02:14 -188.475467 10.479357 BFGS: 36 17:02:14 -188.723750 10.912818 BFGS: 37 17:02:14 -188.969161 11.335984 BFGS: 38 17:02:14 -189.212095 11.749056 BFGS: 39 17:02:14 -189.452863 12.152529 BFGS: 40 17:02:15 -189.691741 12.546778 BFGS: 41 17:02:15 -189.929629 12.928425 BFGS: 42 17:02:15 -190.163585 13.306790 BFGS: 43 17:02:16 -190.397351 13.675195 BFGS: 44 17:02:16 -190.630418 14.036303 BFGS: 45 17:02:16 -190.861637 14.391264 BFGS: 46 17:02:16 -191.092712 14.736790 BFGS: 47 17:02:16 -191.323252 15.075908 BFGS: 48 17:02:16 -191.553236 15.408000 BFGS: 49 17:02:16 -191.782916 15.733589 BFGS: 50 17:02:16 -192.010817 16.053664 BFGS: 51 17:02:16 -192.240371 16.394504 BFGS: 52 17:02:16 -192.460515 16.703513 BFGS: 53 17:02:17 -192.683164 17.003816 BFGS: 54 17:02:17 -192.906914 17.299355 BFGS: 55 17:02:17 -193.132005 17.579312 BFGS: 56 17:02:17 -193.353314 17.865709 BFGS: 57 17:02:18 -193.575763 18.144265 BFGS: 58 17:02:18 -193.798267 18.417660 BFGS: 59 17:02:19 -194.020443 18.685621 BFGS: 60 17:02:19 -194.241930 18.948301 BFGS: 61 17:02:20 -194.462383 19.205657 BFGS: 62 17:02:20 -194.681834 19.479142 BFGS: 63 17:02:21 -194.896159 19.724944 BFGS: 64 17:02:21 -195.108363 19.964950 BFGS: 65 17:02:22 -195.317742 20.199631 BFGS: 66 17:02:22 -195.523083 20.427766 BFGS: 67 17:02:23 -195.722326 20.648769 BFGS: 68 17:02:23 -195.909811 20.858375 BFGS: 69 17:02:23 -196.091334 21.065687 BFGS: 70 17:02:24 -196.273804 21.266172 BFGS: 71 17:02:24 -196.463060 21.458424 BFGS: 72 17:02:24 -196.670639 21.643071 BFGS: 73 17:02:24 -196.896377 21.823685 BFGS: 74 17:02:24 -197.147323 21.999422 BFGS: 75 17:02:25 -197.430461 22.172150 BFGS: 76 17:02:25 -197.752996 22.343387 BFGS: 77 17:02:25 -198.123282 22.558702 BFGS: 78 17:02:25 -198.555247 22.731404 BFGS: 79 17:02:25 -199.049550 22.934637 BFGS: 80 17:02:25 -199.616765 23.116131 BFGS: 81 17:02:25 -200.259007 23.306657 BFGS: 82 17:02:25 -200.983212 23.497384 BFGS: 83 17:02:25 -201.797632 23.719973 BFGS: 84 17:02:25 -202.708639 23.946893 BFGS: 85 17:02:25 -203.711165 24.188376 BFGS: 86 17:02:25 -204.814247 24.450572 BFGS: 87 17:02:26 -206.018384 24.734829 BFGS: 88 17:02:26 -207.329545 25.047744 BFGS: 89 17:02:27 -208.742849 25.382591 BFGS: 90 17:02:27 -210.270580 25.752786 BFGS: 91 17:02:28 -211.904320 26.145998 BFGS: 92 17:02:29 -213.664268 26.582891 BFGS: 93 17:02:30 -215.531788 27.050242 BFGS: 94 17:02:31 -217.549206 27.566036 BFGS: 95 17:02:32 -219.656413 28.109997 BFGS: 96 17:02:32 -222.023836 28.763175 BFGS: 97 17:02:33 -224.127200 29.472084 BFGS: 98 17:02:33 -226.823067 30.216933 BFGS: 99 17:02:34 -229.522535 30.896773 BFGS: 100 17:02:35 -232.330327 31.590544 BFGS: 101 17:02:35 -235.219525 32.313595 BFGS: 102 17:02:35 -238.200584 33.047462 BFGS: 103 17:02:36 -241.270068 33.805030 BFGS: 104 17:02:36 -244.431216 34.599326 BFGS: 105 17:02:36 -247.683381 35.382886 BFGS: 106 17:02:36 -251.027731 36.169434 BFGS: 107 17:02:36 -254.462262 36.973044 BFGS: 108 17:02:37 -257.992300 37.831870 BFGS: 109 17:02:38 -261.615585 38.645969 BFGS: 110 17:02:39 -265.328304 39.470860 BFGS: 111 17:02:40 -269.133176 40.281880 BFGS: 112 17:02:41 -273.024073 41.068663 BFGS: 113 17:02:41 -277.002002 41.862716 BFGS: 114 17:02:42 -281.062554 42.610563 BFGS: 115 17:02:42 -285.207762 43.405636 BFGS: 116 17:02:43 -289.429625 44.079116 BFGS: 117 17:02:43 -293.724572 44.797383 BFGS: 118 17:02:44 -298.088491 45.365701 BFGS: 119 17:02:45 -302.508078 46.100243 BFGS: 120 17:02:45 -306.853573 45.430195 BFGS: 121 17:02:46 -311.402448 45.766671 BFGS: 122 17:02:46 -316.046153 46.286643 BFGS: 123 17:02:46 -320.699194 46.683354 BFGS: 124 17:02:46 -325.337541 46.922142 BFGS: 125 17:02:47 -329.938283 47.068557 BFGS: 126 17:02:47 -334.410448 47.098864 BFGS: 127 17:02:48 -338.561662 46.991670 BFGS: 128 17:02:48 -342.780018 46.864106 BFGS: 129 17:02:49 -346.671688 46.360428 BFGS: 130 17:02:49 -350.449711 45.514322 BFGS: 131 17:02:49 -354.133039 44.263172 BFGS: 132 17:02:50 -357.775949 42.628217 BFGS: 133 17:02:50 -361.388310 40.534406 BFGS: 134 17:02:51 -364.967708 37.994688 BFGS: 135 17:02:51 -368.469682 34.898254 BFGS: 136 17:02:52 -371.837535 31.179245 BFGS: 137 17:02:52 -375.002004 26.776366 BFGS: 138 17:02:53 -377.888360 23.729176 BFGS: 139 17:02:54 -380.421389 24.603790 BFGS: 140 17:02:54 -382.535700 25.434231 BFGS: 141 17:02:55 -384.189528 26.186024 BFGS: 142 17:02:56 -385.400994 26.797083 BFGS: 143 17:02:57 -385.995730 26.942768 BFGS: 144 17:02:57 -386.530148 26.835554 BFGS: 145 17:02:58 -386.812378 26.742269 BFGS: 146 17:02:58 -387.795086 25.984691 BFGS: 147 17:02:59 -388.894702 25.508165 BFGS: 148 17:02:59 -390.145501 28.460866 BFGS: 149 17:03:00 -391.508408 30.406443 BFGS: 150 17:03:00 -392.947269 31.477446 BFGS: 151 17:03:01 -394.434177 31.807957 BFGS: 152 17:03:01 -395.940501 31.481539 BFGS: 153 17:03:02 -397.443949 30.540452 BFGS: 154 17:03:02 -398.918531 29.069348 BFGS: 155 17:03:03 -400.336656 27.170092 BFGS: 156 17:03:03 -401.681402 24.908795 BFGS: 157 17:03:04 -402.931165 22.391131 BFGS: 158 17:03:04 -404.072625 19.710494 BFGS: 159 17:03:05 -405.094525 16.930476 BFGS: 160 17:03:05 -405.987293 15.556618 BFGS: 161 17:03:06 -406.749665 14.581038 BFGS: 162 17:03:07 -407.381368 13.564919 BFGS: 163 17:03:08 -407.889013 12.511299 BFGS: 164 17:03:09 -408.284789 11.418227 BFGS: 165 17:03:09 -408.587498 12.811511 BFGS: 166 17:03:10 -408.818246 14.186305 BFGS: 167 17:03:10 -408.995108 15.296912 BFGS: 168 17:03:11 -409.127612 16.207309 BFGS: 169 17:03:11 -409.217641 16.858807 BFGS: 170 17:03:12 -409.256657 17.208395 BFGS: 171 17:03:13 -409.271365 17.332193 BFGS: 172 17:03:13 -409.274268 17.552071 BFGS: 173 17:03:14 -409.276985 17.642175 BFGS: 174 17:03:15 -409.285222 17.806715 BFGS: 175 17:03:17 -409.304964 17.997231 BFGS: 176 17:03:18 -409.354943 18.176477 BFGS: 177 17:03:18 -409.479641 18.143212 BFGS: 178 17:03:19 -409.779434 17.327146 BFGS: 179 17:03:20 -410.409194 18.543931 BFGS: 180 17:03:21 -411.317322 20.162304 BFGS: 181 17:03:22 -411.900515 12.021419 BFGS: 182 17:03:23 -412.062838 3.354599 BFGS: 183 17:03:24 -412.078486 0.735304 BFGS: 184 17:03:25 -412.078925 0.531267 BFGS: 185 17:03:25 -412.079386 0.021910 BFGS: 186 17:03:26 -412.079388 0.005552 BFGS: 187 17:03:27 -412.079388 0.000080 BFGS: 188 17:03:28 -412.079388 0.000009 BFGS: 189 17:03:29 -412.079388 0.000000 BFGS: 190 17:03:30 -412.079388 0.000000 Minimization converged after 190 steps. Maximum force component: 6.927635933421459e-09 eV/Angstrom Maximum stress component: 1.1966722810236645e-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 7.43410092e-01] [6.66666667e-01 3.33333333e-01 7.67434251e-02] [3.33333333e-01 6.66666667e-01 4.10076758e-01] [1.13330449e-16 5.48595864e-17 2.40572327e-01] [6.66666667e-01 3.33333333e-01 5.73905660e-01] [3.33333333e-01 6.66666667e-01 9.07238994e-01] [1.01275744e-16 3.07501757e-17 3.32030254e-01] [6.66666667e-01 3.33333333e-01 6.65363587e-01] [3.33333333e-01 6.66666667e-01 9.98696921e-01] [0.00000000e+00 1.00000000e+00 8.32507161e-01] [6.66666667e-01 3.33333333e-01 1.65840495e-01] [3.33333333e-01 6.66666667e-01 4.99173828e-01]] cellpar = Cell([[1.5494884972272442, -2.704482647907958e-16, -5.1442148999895736e-15], [-0.7747442486136223, 1.3418964014705645, 4.062425020838974e-15], [-2.709984017071096e-14, 1.2220616626579111e-14, 16.56067441154841]]) forces = [[ 1.13363636e-23 -5.11210961e-24 -6.92763593e-09] [ 1.13363636e-23 -5.11210961e-24 -6.92763593e-09] [ 1.13363636e-23 -5.11210961e-24 -6.92763593e-09] [-5.13943837e-24 2.31763019e-24 3.14069828e-09] [-5.13944706e-24 2.31763019e-24 3.14069828e-09] [-5.13944706e-24 2.31763019e-24 3.14069828e-09] [-5.86218603e-25 2.64354061e-25 3.58237368e-10] [-5.86218603e-25 2.64354061e-25 3.58237368e-10] [-5.86218603e-25 2.64354061e-25 3.58237368e-10] [-5.61071949e-24 2.53014951e-24 3.42869221e-09] [-5.61071949e-24 2.53014951e-24 3.42869221e-09] [-5.61071949e-24 2.53014951e-24 3.42869221e-09]] stress = [ 1.19667228e-09 1.19667228e-09 -7.50550187e-10 -4.94951779e-26 -5.33553428e-25 8.58372304e-24] energy per atom = -34.3399490178652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0