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 19:02:56 129.188090 1084.339690 BFGS: 1 19:02:56 6.058731 280.366909 BFGS: 2 19:02:56 1.640464 260.248168 BFGS: 3 19:02:56 -6.015499 208.339045 BFGS: 4 19:02:56 -13.159704 156.767230 BFGS: 5 19:02:56 -18.960862 110.103783 BFGS: 6 19:02:56 -23.366442 72.004054 BFGS: 7 19:02:56 -26.655040 41.781823 BFGS: 8 19:02:56 -28.370704 22.562524 BFGS: 9 19:02:56 -29.148538 11.842992 BFGS: 10 19:02:56 -29.534956 5.535238 BFGS: 11 19:02:56 -29.770465 1.682807 BFGS: 12 19:02:57 -29.959011 2.552677 BFGS: 13 19:02:57 -30.140832 3.506540 BFGS: 14 19:02:57 -30.329542 4.308515 BFGS: 15 19:02:57 -30.520514 5.103478 BFGS: 16 19:02:57 -30.719641 6.094111 BFGS: 17 19:02:57 -30.933226 6.940101 BFGS: 18 19:02:57 -31.170389 7.640925 BFGS: 19 19:02:57 -31.438712 8.225312 BFGS: 20 19:02:57 -31.751629 8.673603 BFGS: 21 19:02:57 -32.120904 9.155718 BFGS: 22 19:02:57 -32.523317 9.866535 BFGS: 23 19:02:57 -32.961798 10.589223 BFGS: 24 19:02:57 -33.441238 11.337909 BFGS: 25 19:02:57 -33.968866 12.129968 BFGS: 26 19:02:57 -34.555327 12.983528 BFGS: 27 19:02:57 -35.214737 13.932886 BFGS: 28 19:02:57 -35.962512 14.965514 BFGS: 29 19:02:57 -36.820999 16.165542 BFGS: 30 19:02:57 -37.807659 17.435934 BFGS: 31 19:02:57 -38.944108 18.825969 BFGS: 32 19:02:57 -40.248619 20.292626 BFGS: 33 19:02:57 -41.727896 21.730100 BFGS: 34 19:02:57 -43.358409 22.914795 BFGS: 35 19:02:57 -45.053719 23.437789 BFGS: 36 19:02:57 -46.631892 22.706816 BFGS: 37 19:02:57 -47.951843 20.472912 BFGS: 38 19:02:58 -49.029342 17.040877 BFGS: 39 19:02:58 -49.923920 12.338403 BFGS: 40 19:02:58 -50.400143 13.195453 BFGS: 41 19:02:58 -50.756968 15.930313 BFGS: 42 19:02:58 -51.106371 18.126282 BFGS: 43 19:02:58 -51.459992 20.284659 BFGS: 44 19:02:58 -51.819944 22.520735 BFGS: 45 19:02:58 -52.193851 24.706617 BFGS: 46 19:02:58 -52.596052 26.888271 BFGS: 47 19:02:58 -53.039426 28.754544 BFGS: 48 19:02:58 -53.543987 30.729996 BFGS: 49 19:02:58 -54.115298 31.558272 BFGS: 50 19:02:58 -54.760894 34.964581 BFGS: 51 19:02:59 -55.396677 39.257776 BFGS: 52 19:02:59 -56.206323 38.703334 BFGS: 53 19:02:59 -57.073348 40.022510 BFGS: 54 19:02:59 -58.072047 38.547897 BFGS: 55 19:02:59 -59.117358 35.367109 BFGS: 56 19:02:59 -60.134708 37.023222 BFGS: 57 19:02:59 -61.407557 35.822977 BFGS: 58 19:02:59 -62.752637 34.887732 BFGS: 59 19:02:59 -64.179289 33.905681 BFGS: 60 19:02:59 -65.688404 32.901488 BFGS: 61 19:02:59 -67.283054 31.888388 BFGS: 62 19:03:00 -68.970348 30.878985 BFGS: 63 19:03:00 -70.749030 29.849793 BFGS: 64 19:03:00 -72.630165 28.861178 BFGS: 65 19:03:00 -74.621946 27.894017 BFGS: 66 19:03:00 -76.734399 27.351940 BFGS: 67 19:03:00 -78.972139 29.178002 BFGS: 68 19:03:00 -81.345904 31.143876 BFGS: 69 19:03:00 -83.864015 33.234647 BFGS: 70 19:03:00 -86.538414 35.426986 BFGS: 71 19:03:00 -89.383234 37.780048 BFGS: 72 19:03:00 -92.410885 40.215194 BFGS: 73 19:03:01 -95.633422 42.760642 BFGS: 74 19:03:01 -99.062003 45.486805 BFGS: 75 19:03:01 -102.701609 48.324775 BFGS: 76 19:03:01 -106.560521 51.187999 BFGS: 77 19:03:01 -110.640953 54.062031 BFGS: 78 19:03:01 -114.929254 56.802028 BFGS: 79 19:03:01 -119.414183 59.299341 BFGS: 80 19:03:01 -124.059903 61.524257 BFGS: 81 19:03:01 -128.814521 63.322611 BFGS: 82 19:03:01 -133.605768 64.575610 BFGS: 83 19:03:01 -138.318212 64.730429 BFGS: 84 19:03:02 -142.659322 64.047375 BFGS: 85 19:03:02 -146.468390 62.585362 BFGS: 86 19:03:02 -149.703358 60.906036 BFGS: 87 19:03:02 -152.436595 59.382289 BFGS: 88 19:03:02 -154.870816 58.112751 BFGS: 89 19:03:02 -157.207216 57.072492 BFGS: 90 19:03:02 -159.654124 55.047779 BFGS: 91 19:03:02 -162.282980 48.277453 BFGS: 92 19:03:03 -164.434538 42.890974 BFGS: 93 19:03:03 -166.187920 35.181321 BFGS: 94 19:03:03 -168.439152 36.029830 BFGS: 95 19:03:03 -171.210417 39.409792 BFGS: 96 19:03:03 -174.205030 41.486439 BFGS: 97 19:03:03 -177.386612 41.259800 BFGS: 98 19:03:04 -180.567486 38.223751 BFGS: 99 19:03:04 -183.287349 38.580362 BFGS: 100 19:03:04 -184.941861 38.611031 BFGS: 101 19:03:04 -185.700261 38.282523 BFGS: 102 19:03:04 -185.888541 38.143759 BFGS: 103 19:03:05 -185.950206 38.169014 BFGS: 104 19:03:05 -186.127488 38.302039 BFGS: 105 19:03:05 -186.309776 38.176735 BFGS: 106 19:03:05 -186.982571 37.703257 BFGS: 107 19:03:05 -187.853361 35.686129 BFGS: 108 19:03:05 -188.832052 32.370250 BFGS: 109 19:03:05 -190.097828 30.447682 BFGS: 110 19:03:06 -191.681595 39.369922 BFGS: 111 19:03:06 -192.472096 41.735861 BFGS: 112 19:03:06 -192.677962 43.364437 BFGS: 113 19:03:06 -192.701598 42.642073 BFGS: 114 19:03:06 -192.719923 42.186874 BFGS: 115 19:03:06 -192.733912 41.879912 BFGS: 116 19:03:06 -192.799734 41.103470 BFGS: 117 19:03:06 -192.943369 40.021180 BFGS: 118 19:03:06 -193.337683 38.407660 BFGS: 119 19:03:06 -194.318891 36.192090 BFGS: 120 19:03:06 -195.975606 47.145186 BFGS: 121 19:03:06 -197.697920 54.610473 BFGS: 122 19:03:07 -199.528939 59.578851 BFGS: 123 19:03:07 -201.481830 62.640870 BFGS: 124 19:03:07 -203.617723 63.834965 BFGS: 125 19:03:07 -206.225235 60.788846 BFGS: 126 19:03:07 -208.749804 52.719769 BFGS: 127 19:03:07 -210.853796 42.071657 BFGS: 128 19:03:07 -212.533190 30.058151 BFGS: 129 19:03:07 -213.615487 15.465843 BFGS: 130 19:03:07 -213.900145 3.118346 BFGS: 131 19:03:07 -213.914515 0.278209 BFGS: 132 19:03:07 -213.914641 0.035234 BFGS: 133 19:03:08 -213.914642 0.011171 BFGS: 134 19:03:08 -213.914642 0.001789 BFGS: 135 19:03:08 -213.914642 0.000037 BFGS: 136 19:03:08 -213.914642 0.000008 BFGS: 137 19:03:08 -213.914642 0.000002 BFGS: 138 19:03:08 -213.914642 0.000001 BFGS: 139 19:03:08 -213.914642 0.000000 BFGS: 140 19:03:09 -213.914642 0.000000 BFGS: 141 19:03:09 -213.914642 0.000000 BFGS: 142 19:03:09 -213.914642 0.000000 Minimization converged after 142 steps. Maximum force component: 6.626371060826408e-09 eV/Angstrom Maximum stress component: 7.090957676956931e-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([2.3517976942852945, 1.427861067367335, 3.4079220992564183]) forces = [[ 0.00000000e+00 0.00000000e+00 9.82815282e-11] [ 0.00000000e+00 0.00000000e+00 9.82815282e-11] [ 0.00000000e+00 0.00000000e+00 6.52808863e-09] [ 0.00000000e+00 0.00000000e+00 6.52808863e-09] [ 0.00000000e+00 0.00000000e+00 -6.62637106e-09] [ 0.00000000e+00 0.00000000e+00 -6.62637106e-09]] stress = [ 1.04012074e-10 -2.10718007e-10 -7.09095768e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -35.652440340074726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0