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 16:35:28 -353.225844 26.045317 BFGS: 1 16:35:28 -363.601108 8.738130 BFGS: 2 16:35:28 -365.251907 8.071500 BFGS: 3 16:35:28 -366.738707 7.494042 BFGS: 4 16:35:28 -368.224813 6.951010 BFGS: 5 16:35:28 -369.783154 6.450778 BFGS: 6 16:35:28 -371.219136 6.022515 BFGS: 7 16:35:28 -372.493255 6.503103 BFGS: 8 16:35:28 -374.935890 6.379897 BFGS: 9 16:35:28 -378.703701 7.459481 BFGS: 10 16:35:28 -383.003786 8.504462 BFGS: 11 16:35:28 -387.531069 9.223417 BFGS: 12 16:35:28 -392.216615 10.896186 BFGS: 13 16:35:29 -395.939017 12.929083 BFGS: 14 16:35:29 -399.989964 14.906549 BFGS: 15 16:35:29 -404.265838 16.877785 BFGS: 16 16:35:29 -408.764063 18.851890 BFGS: 17 16:35:29 -413.174404 20.825006 BFGS: 18 16:35:29 -417.600418 22.754990 BFGS: 19 16:35:29 -422.204541 24.614738 BFGS: 20 16:35:29 -427.215616 26.381871 BFGS: 21 16:35:29 -432.933168 27.961565 BFGS: 22 16:35:29 -439.620326 29.319496 BFGS: 23 16:35:29 -447.505272 30.328092 BFGS: 24 16:35:29 -456.585057 30.861385 BFGS: 25 16:35:29 -466.353864 30.659538 BFGS: 26 16:35:29 -476.101292 29.151692 BFGS: 27 16:35:29 -483.378434 25.719702 BFGS: 28 16:35:29 -490.444548 24.734291 BFGS: 29 16:35:29 -496.738335 33.985583 BFGS: 30 16:35:29 -500.296727 24.769236 BFGS: 31 16:35:29 -502.825013 16.793818 BFGS: 32 16:35:29 -506.063813 19.037935 BFGS: 33 16:35:29 -509.017457 21.111309 BFGS: 34 16:35:29 -511.877846 24.634811 BFGS: 35 16:35:29 -514.786034 34.104855 BFGS: 36 16:35:29 -518.002272 43.819242 BFGS: 37 16:35:30 -521.696814 53.820766 BFGS: 38 16:35:30 -525.871879 63.553423 BFGS: 39 16:35:30 -530.275551 72.532011 BFGS: 40 16:35:30 -535.172720 79.771048 BFGS: 41 16:35:30 -540.865915 84.341217 BFGS: 42 16:35:30 -547.039419 83.048260 BFGS: 43 16:35:30 -552.139247 73.077783 BFGS: 44 16:35:30 -553.964857 75.233052 BFGS: 45 16:35:30 -557.578373 75.344411 BFGS: 46 16:35:30 -563.318419 91.476806 BFGS: 47 16:35:30 -570.640318 90.461288 BFGS: 48 16:35:30 -577.667486 95.906444 BFGS: 49 16:35:30 -585.678601 95.580402 BFGS: 50 16:35:30 -594.648138 89.933170 BFGS: 51 16:35:30 -605.770626 69.595594 BFGS: 52 16:35:30 -619.143300 32.036660 BFGS: 53 16:35:30 -625.751851 34.348560 BFGS: 54 16:35:30 -626.509680 35.986861 BFGS: 55 16:35:30 -627.630139 7.529004 BFGS: 56 16:35:30 -627.659422 7.715905 BFGS: 57 16:35:30 -627.807483 8.325008 BFGS: 58 16:35:30 -628.018727 10.534596 BFGS: 59 16:35:30 -628.633307 18.181944 BFGS: 60 16:35:31 -629.287359 22.306555 BFGS: 61 16:35:31 -629.994671 24.686389 BFGS: 62 16:35:31 -630.742046 26.073385 BFGS: 63 16:35:31 -631.508913 26.915417 BFGS: 64 16:35:31 -632.290251 27.411090 BFGS: 65 16:35:31 -633.094996 27.540382 BFGS: 66 16:35:31 -633.932353 27.297874 BFGS: 67 16:35:31 -634.812090 26.711516 BFGS: 68 16:35:31 -635.743123 25.812304 BFGS: 69 16:35:31 -636.736566 24.610561 BFGS: 70 16:35:31 -637.794667 23.196454 BFGS: 71 16:35:31 -638.928214 21.624236 BFGS: 72 16:35:31 -640.142120 19.899537 BFGS: 73 16:35:31 -641.442997 18.006701 BFGS: 74 16:35:31 -642.837338 16.128134 BFGS: 75 16:35:31 -644.334674 14.248242 BFGS: 76 16:35:31 -645.941352 12.398503 BFGS: 77 16:35:31 -647.664736 11.893840 BFGS: 78 16:35:31 -649.513564 12.273013 BFGS: 79 16:35:31 -651.495923 12.708551 BFGS: 80 16:35:31 -653.622293 13.222913 BFGS: 81 16:35:31 -655.897875 13.769396 BFGS: 82 16:35:32 -658.324921 14.389719 BFGS: 83 16:35:32 -660.909215 15.024861 BFGS: 84 16:35:32 -663.651362 15.711532 BFGS: 85 16:35:32 -666.555169 16.447655 BFGS: 86 16:35:32 -669.616462 17.200716 BFGS: 87 16:35:32 -672.834857 17.961301 BFGS: 88 16:35:32 -676.208053 18.739812 BFGS: 89 16:35:32 -679.734213 19.550170 BFGS: 90 16:35:32 -683.412535 20.345485 BFGS: 91 16:35:32 -687.237720 21.210416 BFGS: 92 16:35:32 -691.206925 21.989722 BFGS: 93 16:35:32 -695.307910 22.753355 BFGS: 94 16:35:32 -699.535588 23.519917 BFGS: 95 16:35:32 -703.875264 24.226404 BFGS: 96 16:35:32 -708.314640 24.888974 BFGS: 97 16:35:32 -712.839246 25.514922 BFGS: 98 16:35:33 -717.436909 26.101195 BFGS: 99 16:35:33 -722.081199 26.557425 BFGS: 100 16:35:33 -726.754331 26.926930 BFGS: 101 16:35:33 -731.434261 27.239900 BFGS: 102 16:35:33 -736.100374 27.388666 BFGS: 103 16:35:33 -740.725234 27.420020 BFGS: 104 16:35:33 -745.286878 27.336055 BFGS: 105 16:35:33 -749.762444 27.087282 BFGS: 106 16:35:33 -754.125857 26.686338 BFGS: 107 16:35:33 -758.355654 26.126555 BFGS: 108 16:35:33 -762.433337 25.412141 BFGS: 109 16:35:33 -766.341126 24.545904 BFGS: 110 16:35:33 -770.055526 23.507211 BFGS: 111 16:35:33 -773.563733 22.293187 BFGS: 112 16:35:34 -776.838887 20.881203 BFGS: 113 16:35:34 -779.859558 19.289193 BFGS: 114 16:35:34 -782.603056 17.511211 BFGS: 115 16:35:34 -785.047812 15.569195 BFGS: 116 16:35:34 -787.167944 13.398045 BFGS: 117 16:35:34 -788.935683 11.015495 BFGS: 118 16:35:34 -790.323270 8.918839 BFGS: 119 16:35:34 -791.305085 8.136219 BFGS: 120 16:35:34 -791.850103 6.760067 BFGS: 121 16:35:34 -791.968608 4.983293 BFGS: 122 16:35:34 -791.989865 4.066712 BFGS: 123 16:35:34 -792.038182 0.101732 BFGS: 124 16:35:34 -792.038419 0.022694 BFGS: 125 16:35:34 -792.038425 0.022395 BFGS: 126 16:35:35 -792.038426 0.000916 BFGS: 127 16:35:35 -792.038426 0.000465 BFGS: 128 16:35:35 -792.038426 0.000082 BFGS: 129 16:35:35 -792.038426 0.000017 BFGS: 130 16:35:35 -792.038426 0.000005 BFGS: 131 16:35:35 -792.038426 0.000001 BFGS: 132 16:35:35 -792.038426 0.000000 BFGS: 133 16:35:35 -792.038426 0.000000 BFGS: 134 16:35:35 -792.038426 0.000000 BFGS: 135 16:35:35 -792.038426 0.000000 BFGS: 136 16:35:35 -792.038426 0.000000 Minimization converged after 136 steps. Maximum force component: 2.313195564494312e-09 eV/Angstrom Maximum stress component: 4.195040028760452e-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([[4.027711423588282, -1.4035735257350279e-33, -5.3148289055926556e-33], [2.3059488879818553e-32, 4.027711423588282, -1.1093605355759628e-17], [4.393365397572935e-33, -1.109360535575965e-17, 4.027711423588282]]) forces = [[-4.60883694e-10 -4.60883694e-10 -5.47428375e-10] [ 4.60883694e-10 4.60883694e-10 -5.47428375e-10] [ 4.60883694e-10 -4.60883694e-10 5.47428375e-10] [-4.60883694e-10 4.60883694e-10 5.47428375e-10] [-5.47428375e-10 -4.60883694e-10 -4.60883694e-10] [-5.47428375e-10 4.60883694e-10 4.60883694e-10] [ 5.47428375e-10 4.60883694e-10 -4.60883694e-10] [ 5.47428375e-10 -4.60883694e-10 4.60883694e-10] [-4.60883694e-10 -5.47428375e-10 -4.60883694e-10] [ 4.60883694e-10 -5.47428375e-10 4.60883694e-10] [-4.60883694e-10 5.47428375e-10 4.60883694e-10] [ 4.60883694e-10 5.47428375e-10 -4.60883694e-10] [ 2.31319556e-09 2.31319556e-09 2.31319556e-09] [-2.31319556e-09 -2.31319556e-09 2.31319556e-09] [-2.31319556e-09 2.31319556e-09 -2.31319556e-09] [ 2.31319556e-09 -2.31319556e-09 -2.31319556e-09] [-8.67706981e-10 -8.67706981e-10 -8.67706981e-10] [ 8.67706981e-10 8.67706981e-10 -8.67706981e-10] [ 8.67706981e-10 -8.67706981e-10 8.67706981e-10] [-8.67706981e-10 8.67706981e-10 8.67706981e-10]] stress = [ 4.19504003e-12 4.19504003e-12 4.19504003e-12 1.47762838e-28 -6.48369350e-32 -1.23971535e-48] energy per atom = -39.60192132261972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0