element(s): ['C', 'N'] AFLOW prototype label: A3B2_cP20_215_i_2e Parameter names: ['a', 'x1', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0868', '0.24728374', '0.73225255', '0.15596662', '0.49723786'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0.15596662 0.15596662 0.49723786] [0.24728374 0.24728374 0.24728374] [0.73225255 0.73225255 0.73225255]] spacegroup = 215 cell = [[5.0868, 0, 0], [0, 5.0868, 0], [0, 0, 5.0868]] ========================================= Step Time Energy fmax BFGS: 0 16:23:25 -353.225844 26.045317 BFGS: 1 16:23:26 -363.601108 8.738130 BFGS: 2 16:23:27 -365.251907 8.071500 BFGS: 3 16:23:28 -366.738707 7.494042 BFGS: 4 16:23:28 -368.224813 6.951010 BFGS: 5 16:23:29 -369.783154 6.450778 BFGS: 6 16:23:30 -371.219136 6.022515 BFGS: 7 16:23:31 -372.493255 6.503103 BFGS: 8 16:23:32 -374.935890 6.379897 BFGS: 9 16:23:33 -378.703701 7.459481 BFGS: 10 16:23:34 -383.003786 8.504462 BFGS: 11 16:23:34 -387.531069 9.223417 BFGS: 12 16:23:35 -392.216615 10.896186 BFGS: 13 16:23:36 -395.939017 12.929083 BFGS: 14 16:23:37 -399.989964 14.906549 BFGS: 15 16:23:38 -404.265838 16.877785 BFGS: 16 16:23:39 -408.764063 18.851890 BFGS: 17 16:23:39 -413.174404 20.825006 BFGS: 18 16:23:40 -417.600418 22.754990 BFGS: 19 16:23:41 -422.204541 24.614738 BFGS: 20 16:23:42 -427.215616 26.381871 BFGS: 21 16:23:43 -432.933168 27.961565 BFGS: 22 16:23:43 -439.620326 29.319496 BFGS: 23 16:23:44 -447.505272 30.328092 BFGS: 24 16:23:45 -456.585057 30.861385 BFGS: 25 16:23:46 -466.353864 30.659538 BFGS: 26 16:23:46 -476.101292 29.151692 BFGS: 27 16:23:47 -483.378434 25.719702 BFGS: 28 16:23:48 -490.444548 24.734291 BFGS: 29 16:23:49 -496.738335 33.985583 BFGS: 30 16:23:50 -500.296727 24.769236 BFGS: 31 16:23:50 -502.825013 16.793818 BFGS: 32 16:23:51 -506.063813 19.037935 BFGS: 33 16:23:52 -509.017457 21.111309 BFGS: 34 16:23:53 -511.877846 24.634811 BFGS: 35 16:23:54 -514.786034 34.104855 BFGS: 36 16:23:54 -518.002272 43.819241 BFGS: 37 16:23:55 -521.696814 53.820765 BFGS: 38 16:23:56 -525.871879 63.553422 BFGS: 39 16:23:57 -530.275551 72.532010 BFGS: 40 16:23:58 -535.172720 79.771046 BFGS: 41 16:23:59 -540.865914 84.341215 BFGS: 42 16:23:59 -547.039418 83.048258 BFGS: 43 16:24:00 -552.139246 73.077781 BFGS: 44 16:24:01 -553.964855 75.233051 BFGS: 45 16:24:02 -557.578371 75.344409 BFGS: 46 16:24:03 -563.318415 91.476806 BFGS: 47 16:24:04 -570.640314 90.461287 BFGS: 48 16:24:05 -577.667481 95.906442 BFGS: 49 16:24:05 -585.678595 95.580402 BFGS: 50 16:24:06 -594.648132 89.933173 BFGS: 51 16:24:07 -605.770620 69.595605 BFGS: 52 16:24:08 -619.143297 32.036665 BFGS: 53 16:24:09 -625.751849 34.348603 BFGS: 54 16:24:09 -626.509680 35.986870 BFGS: 55 16:24:10 -627.630139 7.529004 BFGS: 56 16:24:11 -627.659422 7.715905 BFGS: 57 16:24:12 -627.807484 8.325010 BFGS: 58 16:24:12 -628.018731 10.534639 BFGS: 59 16:24:13 -628.633312 18.181944 BFGS: 60 16:24:14 -629.287365 22.306539 BFGS: 61 16:24:15 -629.994678 24.686368 BFGS: 62 16:24:16 -630.742054 26.073361 BFGS: 63 16:24:16 -631.508922 26.915390 BFGS: 64 16:24:17 -632.290260 27.411061 BFGS: 65 16:24:18 -633.095006 27.540351 BFGS: 66 16:24:19 -633.932363 27.297842 BFGS: 67 16:24:20 -634.812100 26.711484 BFGS: 68 16:24:20 -635.743132 25.812272 BFGS: 69 16:24:21 -636.736576 24.610530 BFGS: 70 16:24:22 -637.794676 23.196424 BFGS: 71 16:24:23 -638.928223 21.624207 BFGS: 72 16:24:24 -640.142129 19.899509 BFGS: 73 16:24:24 -641.443005 18.006675 BFGS: 74 16:24:25 -642.837346 16.128109 BFGS: 75 16:24:26 -644.334682 14.248220 BFGS: 76 16:24:27 -645.941360 12.398483 BFGS: 77 16:24:28 -647.664745 11.893833 BFGS: 78 16:24:28 -649.513573 12.273007 BFGS: 79 16:24:29 -651.495933 12.708547 BFGS: 80 16:24:30 -653.622303 13.222910 BFGS: 81 16:24:31 -655.897886 13.769394 BFGS: 82 16:24:31 -658.324933 14.389719 BFGS: 83 16:24:32 -660.909228 15.024862 BFGS: 84 16:24:33 -663.651376 15.711534 BFGS: 85 16:24:34 -666.555184 16.447658 BFGS: 86 16:24:35 -669.616477 17.200720 BFGS: 87 16:24:36 -672.834874 17.961306 BFGS: 88 16:24:37 -676.208070 18.739818 BFGS: 89 16:24:37 -679.734232 19.550176 BFGS: 90 16:24:38 -683.412554 20.345491 BFGS: 91 16:24:39 -687.237740 21.210422 BFGS: 92 16:24:40 -691.206945 21.989728 BFGS: 93 16:24:41 -695.307931 22.753360 BFGS: 94 16:24:42 -699.535610 23.519922 BFGS: 95 16:24:43 -703.875286 24.226409 BFGS: 96 16:24:44 -708.314662 24.888979 BFGS: 97 16:24:45 -712.839269 25.514926 BFGS: 98 16:24:46 -717.436932 26.101198 BFGS: 99 16:24:47 -722.081222 26.557427 BFGS: 100 16:24:48 -726.754354 26.926931 BFGS: 101 16:24:49 -731.434283 27.239901 BFGS: 102 16:24:49 -736.100396 27.388665 BFGS: 103 16:24:50 -740.725256 27.420018 BFGS: 104 16:24:51 -745.286899 27.336052 BFGS: 105 16:24:52 -749.762464 27.087277 BFGS: 106 16:24:53 -754.125877 26.686332 BFGS: 107 16:24:54 -758.355673 26.126548 BFGS: 108 16:24:55 -762.433355 25.412132 BFGS: 109 16:24:56 -766.341143 24.545895 BFGS: 110 16:24:57 -770.055543 23.507200 BFGS: 111 16:24:59 -773.563748 22.293174 BFGS: 112 16:25:00 -776.838902 20.881189 BFGS: 113 16:25:01 -779.859571 19.289178 BFGS: 114 16:25:02 -782.603069 17.511195 BFGS: 115 16:25:03 -785.047824 15.569179 BFGS: 116 16:25:04 -787.167955 13.398027 BFGS: 117 16:25:05 -788.935691 11.015476 BFGS: 118 16:25:06 -790.323277 8.918800 BFGS: 119 16:25:07 -791.305090 8.136176 BFGS: 120 16:25:09 -791.850106 6.760019 BFGS: 121 16:25:10 -791.968609 4.983253 BFGS: 122 16:25:11 -791.989865 4.066674 BFGS: 123 16:25:12 -792.038182 0.101732 BFGS: 124 16:25:14 -792.038419 0.022694 BFGS: 125 16:25:15 -792.038425 0.022395 BFGS: 126 16:25:16 -792.038426 0.000916 BFGS: 127 16:25:18 -792.038426 0.000465 BFGS: 128 16:25:19 -792.038426 0.000082 BFGS: 129 16:25:20 -792.038426 0.000017 BFGS: 130 16:25:21 -792.038426 0.000005 BFGS: 131 16:25:23 -792.038426 0.000001 BFGS: 132 16:25:24 -792.038426 0.000000 BFGS: 133 16:25:25 -792.038426 0.000000 BFGS: 134 16:25:26 -792.038426 0.000000 BFGS: 135 16:25:27 -792.038426 0.000000 BFGS: 136 16:25:28 -792.038426 0.000000 Minimization converged after 136 steps. Maximum force component: 2.3107899224748124e-09 eV/Angstrom Maximum stress component: 4.2592910674022576e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.18056877 0.18056877 0.45287244] [0.81943123 0.81943123 0.45287244] [0.81943123 0.18056877 0.54712756] [0.18056877 0.81943123 0.54712756] [0.45287244 0.18056877 0.18056877] [0.45287244 0.81943123 0.81943123] [0.54712756 0.81943123 0.18056877] [0.54712756 0.18056877 0.81943123] [0.18056877 0.45287244 0.18056877] [0.81943123 0.45287244 0.81943123] [0.18056877 0.54712756 0.81943123] [0.81943123 0.54712756 0.18056877] [0.11959951 0.11959951 0.11959951] [0.88040049 0.88040049 0.11959951] [0.88040049 0.11959951 0.88040049] [0.11959951 0.88040049 0.88040049] [0.79959186 0.79959186 0.79959186] [0.20040814 0.20040814 0.79959186] [0.20040814 0.79959186 0.20040814] [0.79959186 0.20040814 0.20040814]] cellpar = Cell([[4.027711423588283, -1.4614691243057885e-32, -2.6504498276528943e-33], [1.7145261235912638e-33, 4.027711423588283, 6.525935334771103e-18], [2.448021593396475e-33, 6.525935334771094e-18, 4.027711423588283]]) forces = [[-4.60970188e-10 -4.60970188e-10 -5.46406808e-10] [ 4.60970188e-10 4.60970188e-10 -5.46406808e-10] [ 4.60970188e-10 -4.60970188e-10 5.46406808e-10] [-4.60970188e-10 4.60970188e-10 5.46406808e-10] [-5.46406808e-10 -4.60970188e-10 -4.60970188e-10] [-5.46406808e-10 4.60970188e-10 4.60970188e-10] [ 5.46406808e-10 4.60970188e-10 -4.60970188e-10] [ 5.46406808e-10 -4.60970188e-10 4.60970188e-10] [-4.60970188e-10 -5.46406808e-10 -4.60970188e-10] [ 4.60970188e-10 -5.46406808e-10 4.60970188e-10] [-4.60970188e-10 5.46406808e-10 4.60970188e-10] [ 4.60970188e-10 5.46406808e-10 -4.60970188e-10] [ 2.31078992e-09 2.31078992e-09 2.31078992e-09] [-2.31078992e-09 -2.31078992e-09 2.31078992e-09] [-2.31078992e-09 2.31078992e-09 -2.31078992e-09] [ 2.31078992e-09 -2.31078992e-09 -2.31078992e-09] [-8.67015906e-10 -8.67015906e-10 -8.67015906e-10] [ 8.67015906e-10 8.67015906e-10 -8.67015906e-10] [ 8.67015906e-10 -8.67015906e-10 8.67015906e-10] [-8.67015906e-10 8.67015906e-10 8.67015906e-10]] stress = [4.25929107e-12 4.25929107e-12 4.25929107e-12 1.74045444e-29 1.29673870e-31 1.21233862e-48] energy per atom = -39.601921322619674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0