element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_tI6_107_a_a_a Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6344', '0.93250475', '0.99606852', '0.24845701', '0.72777447'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N'] representative atom coordinates = [[0. 0. 0.99606852] [0. 0. 0.24845701] [0. 0. 0.72777447]] spacegroup = 107 cell = [[4.6344, 0, 0], [0, 4.6344, 0], [0, 0, 4.3216]] ========================================= Step Time Energy fmax BFGS: 0 11:18:16 127.938586 1074.3624 BFGS: 1 11:18:16 5.959014 277.6009 BFGS: 2 11:18:16 1.565780 257.4618 BFGS: 3 11:18:16 -6.024000 205.9170 BFGS: 4 11:18:16 -13.041281 155.0603 BFGS: 5 11:18:16 -18.701214 109.3624 BFGS: 6 11:18:16 -22.988506 72.3038 BFGS: 7 11:18:17 -26.175887 42.8251 BFGS: 8 11:18:17 -28.193303 19.3080 BFGS: 9 11:18:17 -28.911416 7.5705 BFGS: 10 11:18:17 -29.179645 1.4995 BFGS: 11 11:18:17 -29.337208 2.7140 BFGS: 12 11:18:17 -29.490272 3.7448 BFGS: 13 11:18:17 -29.657204 4.8890 BFGS: 14 11:18:17 -29.852143 5.3418 BFGS: 15 11:18:17 -30.166004 4.8056 BFGS: 16 11:18:17 -30.510790 4.1862 BFGS: 17 11:18:17 -30.781659 4.3838 BFGS: 18 11:18:17 -31.123463 4.1527 BFGS: 19 11:18:17 -31.452444 3.9999 BFGS: 20 11:18:17 -31.788673 5.0077 BFGS: 21 11:18:17 -32.127174 5.9658 BFGS: 22 11:18:17 -32.472237 6.8799 BFGS: 23 11:18:17 -32.829377 7.7553 BFGS: 24 11:18:17 -33.204940 8.5997 BFGS: 25 11:18:17 -33.605935 9.4227 BFGS: 26 11:18:17 -34.039896 10.2352 BFGS: 27 11:18:17 -34.516277 11.0486 BFGS: 28 11:18:17 -35.042204 11.8726 BFGS: 29 11:18:17 -35.625651 12.7208 BFGS: 30 11:18:17 -36.275053 13.6011 BFGS: 31 11:18:17 -37.002538 14.5774 BFGS: 32 11:18:17 -37.816394 15.5713 BFGS: 33 11:18:17 -38.725798 16.5954 BFGS: 34 11:18:17 -39.739580 17.6878 BFGS: 35 11:18:17 -40.868116 18.8331 BFGS: 36 11:18:17 -42.115954 20.0301 BFGS: 37 11:18:17 -43.491832 21.2656 BFGS: 38 11:18:17 -45.006613 22.4945 BFGS: 39 11:18:17 -46.659399 23.6707 BFGS: 40 11:18:17 -48.457422 24.6704 BFGS: 41 11:18:17 -50.392425 25.4028 BFGS: 42 11:18:17 -52.433348 25.5806 BFGS: 43 11:18:17 -54.563830 24.9363 BFGS: 44 11:18:17 -56.710788 23.2755 BFGS: 45 11:18:17 -58.858802 20.1906 BFGS: 46 11:18:17 -60.725337 15.8638 BFGS: 47 11:18:17 -62.147709 18.6371 BFGS: 48 11:18:17 -63.434411 22.6005 BFGS: 49 11:18:18 -65.054860 24.1886 BFGS: 50 11:18:18 -66.674662 25.9371 BFGS: 51 11:18:18 -68.323626 27.7531 BFGS: 52 11:18:18 -70.066692 29.1863 BFGS: 53 11:18:18 -71.945102 30.1913 BFGS: 54 11:18:18 -73.989399 30.8608 BFGS: 55 11:18:18 -76.224379 31.3228 BFGS: 56 11:18:18 -78.670638 32.7522 BFGS: 57 11:18:18 -81.348938 33.9294 BFGS: 58 11:18:18 -84.276754 34.8865 BFGS: 59 11:18:18 -87.472523 35.6796 BFGS: 60 11:18:18 -90.957095 38.3180 BFGS: 61 11:18:18 -94.746715 41.1511 BFGS: 62 11:18:18 -98.859290 44.2262 BFGS: 63 11:18:18 -103.315710 47.3034 BFGS: 64 11:18:18 -108.115863 50.5216 BFGS: 65 11:18:18 -113.262830 53.5951 BFGS: 66 11:18:18 -118.736644 56.4296 BFGS: 67 11:18:18 -124.501971 58.8790 BFGS: 68 11:18:18 -130.513182 60.7993 BFGS: 69 11:18:18 -136.707588 62.0089 BFGS: 70 11:18:18 -142.940183 61.4699 BFGS: 71 11:18:18 -149.032114 58.9796 BFGS: 72 11:18:19 -154.731154 53.2733 BFGS: 73 11:18:19 -159.705472 43.4371 BFGS: 74 11:18:19 -163.516035 46.1041 BFGS: 75 11:18:19 -165.702857 48.7737 BFGS: 76 11:18:19 -166.538778 45.6803 BFGS: 77 11:18:19 -167.854692 40.2698 BFGS: 78 11:18:19 -169.411984 41.2972 BFGS: 79 11:18:19 -173.068353 48.0518 BFGS: 80 11:18:19 -175.327787 64.8487 BFGS: 81 11:18:19 -175.889242 75.6598 BFGS: 82 11:18:19 -177.079596 63.6182 BFGS: 83 11:18:19 -179.019213 43.9316 BFGS: 84 11:18:19 -180.998095 30.3314 BFGS: 85 11:18:19 -183.046422 37.1492 BFGS: 86 11:18:20 -185.237246 41.5904 BFGS: 87 11:18:20 -187.609136 44.9621 BFGS: 88 11:18:20 -190.141546 48.1481 BFGS: 89 11:18:20 -193.098047 49.2894 BFGS: 90 11:18:20 -196.335343 52.3733 BFGS: 91 11:18:20 -200.266301 50.8761 BFGS: 92 11:18:20 -203.790427 35.9594 BFGS: 93 11:18:20 -208.996315 44.0310 BFGS: 94 11:18:20 -214.770622 52.9431 BFGS: 95 11:18:20 -221.057302 60.8837 BFGS: 96 11:18:20 -227.835145 68.0606 BFGS: 97 11:18:20 -234.907580 74.1583 BFGS: 98 11:18:21 -241.986552 78.6540 BFGS: 99 11:18:21 -248.721136 80.7723 BFGS: 100 11:18:21 -254.931223 81.1363 BFGS: 101 11:18:21 -260.428330 79.3457 BFGS: 102 11:18:21 -265.092993 76.0498 BFGS: 103 11:18:21 -268.888772 70.4213 BFGS: 104 11:18:21 -271.978730 64.3261 BFGS: 105 11:18:21 -274.426202 55.9127 BFGS: 106 11:18:21 -276.438583 48.7697 BFGS: 107 11:18:22 -278.007094 39.2601 BFGS: 108 11:18:22 -279.251170 31.7978 BFGS: 109 11:18:22 -280.113818 23.1127 BFGS: 110 11:18:22 -280.566387 21.3754 BFGS: 111 11:18:22 -280.622727 20.1549 BFGS: 112 11:18:22 -280.639647 20.2193 BFGS: 113 11:18:22 -280.648661 21.1261 BFGS: 114 11:18:22 -280.650696 21.2522 BFGS: 115 11:18:22 -280.659571 21.8863 BFGS: 116 11:18:22 -280.669206 22.2361 BFGS: 117 11:18:22 -280.706454 22.9913 BFGS: 118 11:18:23 -280.789981 23.8687 BFGS: 119 11:18:23 -281.012431 26.6049 BFGS: 120 11:18:23 -281.569005 34.4382 BFGS: 121 11:18:23 -282.553264 37.1893 BFGS: 122 11:18:23 -283.598081 40.2149 BFGS: 123 11:18:23 -284.736412 48.7316 BFGS: 124 11:18:23 -285.603394 57.2030 BFGS: 125 11:18:23 -286.420162 45.5520 BFGS: 126 11:18:23 -286.857108 37.3435 BFGS: 127 11:18:23 -286.993887 26.8578 BFGS: 128 11:18:23 -287.069308 23.3269 BFGS: 129 11:18:24 -287.148767 18.6929 BFGS: 130 11:18:24 -287.202205 16.1304 BFGS: 131 11:18:24 -287.215147 18.1135 BFGS: 132 11:18:24 -287.223361 19.9337 BFGS: 133 11:18:24 -287.226887 20.8332 BFGS: 134 11:18:24 -287.229102 21.9988 BFGS: 135 11:18:24 -287.229869 22.1775 BFGS: 136 11:18:24 -287.238491 23.3530 BFGS: 137 11:18:24 -287.254144 24.3149 BFGS: 138 11:18:24 -287.297849 24.9892 BFGS: 139 11:18:24 -287.384616 23.2296 BFGS: 140 11:18:25 -287.517598 15.9792 BFGS: 141 11:18:25 -287.622331 5.8860 BFGS: 142 11:18:25 -287.658631 0.8972 BFGS: 143 11:18:25 -287.662240 0.1295 BFGS: 144 11:18:25 -287.662350 0.0252 BFGS: 145 11:18:25 -287.662356 0.0086 BFGS: 146 11:18:25 -287.662357 0.0008 BFGS: 147 11:18:25 -287.662357 0.0001 BFGS: 148 11:18:25 -287.662357 0.0000 BFGS: 149 11:18:25 -287.662357 0.0000 BFGS: 150 11:18:26 -287.662357 0.0000 Minimization converged after 150 steps. Maximum force component: 8.319713624082262e-09 eV/Angstrom Maximum stress component: 3.0954235301322292e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 9.90480551e-01] [5.00000000e-01 5.00000000e-01 4.90480551e-01] [0.00000000e+00 5.30434730e-32 2.74717931e-01] [5.00000000e-01 5.00000000e-01 7.74717931e-01] [0.00000000e+00 0.00000000e+00 7.07101510e-01] [5.00000000e-01 5.00000000e-01 2.07101510e-01]] cellpar = Cell([[1.3942471271536925, -1.4079930754003883e-34, 2.6582129646965084e-36], [1.4114970975450761e-34, 1.3942471271537042, 1.6902687082498315e-16], [2.6454562092479576e-34, 2.034473660822249e-16, 4.81298780883734]]) forces = [[ 4.57292620e-43 3.51678669e-25 8.31971362e-09] [ 1.09986705e-30 3.51678944e-25 8.31971362e-09] [-2.06567478e-44 -1.58865091e-26 -3.75816750e-10] [-2.06567478e-44 -1.58859248e-26 -3.75816750e-10] [-4.36636852e-43 -3.35793068e-25 -7.94391470e-09] [-4.36636852e-43 -3.35794976e-25 -7.94391470e-09]] stress = [ 1.23559862e-09 1.23559862e-09 -3.09542353e-09 -2.87166629e-24 -2.93890754e-32 -2.72646426e-47] energy per atom = -47.94372608942356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0