element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_oI6_44_a_a_a Parameter names: ['a', 'b/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: ['4.8608', '0.85171165', '0.88876317', '0.0039103766', '0.75166255', '0.27212708'] 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. 0.00391038] [0. 0. 0.75166255] [0. 0. 0.27212708]] spacegroup = 44 cell = [[4.14, 0, 0], [0, 4.8608, 0], [0, 0, 4.3201]] ========================================= Step Time Energy fmax BFGS: 0 11:15:44 129.188090 1084.3397 BFGS: 1 11:15:44 6.058731 280.3669 BFGS: 2 11:15:44 1.640464 260.2482 BFGS: 3 11:15:44 -6.015499 208.3390 BFGS: 4 11:15:44 -13.159704 156.7672 BFGS: 5 11:15:44 -18.960862 110.1038 BFGS: 6 11:15:45 -23.366442 72.0041 BFGS: 7 11:15:45 -26.655040 41.7818 BFGS: 8 11:15:45 -28.370704 22.5625 BFGS: 9 11:15:45 -29.148538 11.8430 BFGS: 10 11:15:45 -29.534956 5.5352 BFGS: 11 11:15:45 -29.770465 1.6828 BFGS: 12 11:15:45 -29.959011 2.5527 BFGS: 13 11:15:45 -30.140832 3.5065 BFGS: 14 11:15:45 -30.329542 4.3085 BFGS: 15 11:15:45 -30.520514 5.1035 BFGS: 16 11:15:45 -30.719641 6.0941 BFGS: 17 11:15:45 -30.933226 6.9401 BFGS: 18 11:15:45 -31.170389 7.6409 BFGS: 19 11:15:45 -31.438712 8.2253 BFGS: 20 11:15:45 -31.751629 8.6736 BFGS: 21 11:15:45 -32.120904 9.1557 BFGS: 22 11:15:45 -32.523317 9.8665 BFGS: 23 11:15:45 -32.961798 10.5892 BFGS: 24 11:15:45 -33.441238 11.3379 BFGS: 25 11:15:45 -33.968866 12.1300 BFGS: 26 11:15:46 -34.555327 12.9835 BFGS: 27 11:15:46 -35.214737 13.9329 BFGS: 28 11:15:46 -35.962512 14.9655 BFGS: 29 11:15:47 -36.820999 16.1655 BFGS: 30 11:15:47 -37.807659 17.4359 BFGS: 31 11:15:47 -38.944108 18.8260 BFGS: 32 11:15:47 -40.248619 20.2926 BFGS: 33 11:15:47 -41.727896 21.7301 BFGS: 34 11:15:47 -43.358409 22.9148 BFGS: 35 11:15:47 -45.053719 23.4378 BFGS: 36 11:15:47 -46.631892 22.7068 BFGS: 37 11:15:47 -47.951843 20.4729 BFGS: 38 11:15:47 -49.029342 17.0409 BFGS: 39 11:15:47 -49.923920 12.3384 BFGS: 40 11:15:47 -50.400143 13.1955 BFGS: 41 11:15:47 -50.756968 15.9303 BFGS: 42 11:15:48 -51.106371 18.1263 BFGS: 43 11:15:48 -51.459992 20.2847 BFGS: 44 11:15:48 -51.819944 22.5207 BFGS: 45 11:15:48 -52.193851 24.7066 BFGS: 46 11:15:48 -52.596052 26.8883 BFGS: 47 11:15:48 -53.039426 28.7545 BFGS: 48 11:15:48 -53.543987 30.7300 BFGS: 49 11:15:48 -54.115298 31.5583 BFGS: 50 11:15:48 -54.760894 34.9646 BFGS: 51 11:15:48 -55.396677 39.2578 BFGS: 52 11:15:49 -56.206323 38.7033 BFGS: 53 11:15:49 -57.073348 40.0225 BFGS: 54 11:15:49 -58.072047 38.5479 BFGS: 55 11:15:49 -59.117358 35.3671 BFGS: 56 11:15:49 -60.134708 37.0233 BFGS: 57 11:15:49 -61.407560 35.8229 BFGS: 58 11:15:49 -62.752641 34.8877 BFGS: 59 11:15:49 -64.179294 33.9056 BFGS: 60 11:15:49 -65.688411 32.9014 BFGS: 61 11:15:49 -67.283063 31.8883 BFGS: 62 11:15:49 -68.970359 30.8789 BFGS: 63 11:15:49 -70.749044 29.8497 BFGS: 64 11:15:50 -72.630182 28.8611 BFGS: 65 11:15:50 -74.621966 27.8939 BFGS: 66 11:15:50 -76.734422 27.3520 BFGS: 67 11:15:50 -78.972166 29.1780 BFGS: 68 11:15:50 -81.345934 31.1439 BFGS: 69 11:15:50 -83.864049 33.2347 BFGS: 70 11:15:51 -86.538454 35.4270 BFGS: 71 11:15:51 -89.383278 37.7801 BFGS: 72 11:15:51 -92.410934 40.2152 BFGS: 73 11:15:51 -95.633476 42.7607 BFGS: 74 11:15:51 -99.062062 45.4868 BFGS: 75 11:15:51 -102.701674 48.3248 BFGS: 76 11:15:51 -106.560591 51.1880 BFGS: 77 11:15:51 -110.641029 54.0621 BFGS: 78 11:15:51 -114.929336 56.8021 BFGS: 79 11:15:52 -119.414270 59.2994 BFGS: 80 11:15:52 -124.059994 61.5243 BFGS: 81 11:15:52 -128.814616 63.3226 BFGS: 82 11:15:52 -133.605866 64.5756 BFGS: 83 11:15:52 -138.318311 64.7304 BFGS: 84 11:15:53 -142.659416 64.0473 BFGS: 85 11:15:53 -146.468474 62.5853 BFGS: 86 11:15:53 -149.703427 60.9060 BFGS: 87 11:15:53 -152.436652 59.3823 BFGS: 88 11:15:54 -154.870865 58.1128 BFGS: 89 11:15:54 -157.207264 57.0725 BFGS: 90 11:15:54 -159.654189 55.0476 BFGS: 91 11:15:55 -162.283048 48.2769 BFGS: 92 11:15:55 -164.434584 42.8908 BFGS: 93 11:15:55 -166.187886 35.1814 BFGS: 94 11:15:55 -168.439080 36.0301 BFGS: 95 11:15:55 -171.210361 39.4085 BFGS: 96 11:15:56 -174.204976 41.4853 BFGS: 97 11:15:56 -177.386561 41.2588 BFGS: 98 11:15:56 -180.567432 38.2240 BFGS: 99 11:15:56 -183.287308 38.5806 BFGS: 100 11:15:57 -184.941845 38.6113 BFGS: 101 11:15:57 -185.700280 38.2827 BFGS: 102 11:15:57 -185.888581 38.1438 BFGS: 103 11:15:57 -185.950246 38.1690 BFGS: 104 11:15:57 -186.127603 38.3019 BFGS: 105 11:15:57 -186.309989 38.1764 BFGS: 106 11:15:57 -186.983044 37.7022 BFGS: 107 11:15:57 -187.853865 35.6841 BFGS: 108 11:15:57 -188.832629 32.3667 BFGS: 109 11:15:58 -190.098667 30.4421 BFGS: 110 11:15:58 -191.681389 39.3643 BFGS: 111 11:15:58 -192.471465 41.7293 BFGS: 112 11:15:58 -192.676958 43.3600 BFGS: 113 11:15:58 -192.700570 42.6385 BFGS: 114 11:15:58 -192.719021 42.1812 BFGS: 115 11:15:58 -192.733193 41.8719 BFGS: 116 11:15:58 -192.799630 41.0922 BFGS: 117 11:15:58 -192.944723 40.0051 BFGS: 118 11:15:59 -193.342896 38.3852 BFGS: 119 11:15:59 -194.333806 36.1592 BFGS: 120 11:15:59 -195.991089 47.2134 BFGS: 121 11:15:59 -197.714916 54.6454 BFGS: 122 11:15:59 -199.547430 59.5924 BFGS: 123 11:15:59 -201.501919 62.6351 BFGS: 124 11:15:59 -203.640407 63.8036 BFGS: 125 11:15:59 -206.254677 60.7006 BFGS: 126 11:15:59 -208.771559 52.6096 BFGS: 127 11:15:59 -210.872094 41.9467 BFGS: 128 11:16:00 -212.546598 29.9197 BFGS: 129 11:16:00 -213.622247 15.3014 BFGS: 130 11:16:00 -213.900666 3.0639 BFGS: 131 11:16:00 -213.914522 0.2701 BFGS: 132 11:16:00 -213.914641 0.0344 BFGS: 133 11:16:00 -213.914642 0.0109 BFGS: 134 11:16:00 -213.914642 0.0018 BFGS: 135 11:16:00 -213.914642 0.0000 BFGS: 136 11:16:00 -213.914642 0.0000 BFGS: 137 11:16:00 -213.914642 0.0000 BFGS: 138 11:16:00 -213.914642 0.0000 BFGS: 139 11:16:01 -213.914642 0.0000 BFGS: 140 11:16:01 -213.914642 0.0000 BFGS: 141 11:16:01 -213.914642 0.0000 BFGS: 142 11:16:01 -213.914642 0.0000 Minimization converged after 142 steps. Maximum force component: 6.53148853844163e-09 eV/Angstrom Maximum stress component: 6.993979933785363e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'N', 'N'] basis = [[0. 0. 0.97528148] [0.5 0.5 0.47528148] [0. 0. 0.67168312] [0.5 0.5 0.17168312] [0. 0. 0.38073541] [0.5 0.5 0.88073541]] cellpar = Cell([2.351797694285233, 1.427861067367355, 3.4079220992565102]) forces = [[ 0.00000000e+00 0.00000000e+00 9.18310569e-11] [ 0.00000000e+00 0.00000000e+00 9.18310569e-11] [ 0.00000000e+00 0.00000000e+00 6.43965814e-09] [ 0.00000000e+00 0.00000000e+00 6.43965814e-09] [ 0.00000000e+00 0.00000000e+00 -6.53148854e-09] [ 0.00000000e+00 0.00000000e+00 -6.53148854e-09]] stress = [ 1.02781199e-10 -2.07368771e-10 -6.99397993e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -35.652440340074754 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0