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 20:02:59 127.938586 1074.362411 BFGS: 1 20:02:59 5.959014 277.600851 BFGS: 2 20:02:59 1.565780 257.461827 BFGS: 3 20:02:59 -6.024000 205.917023 BFGS: 4 20:02:59 -13.041281 155.060341 BFGS: 5 20:02:59 -18.701214 109.362386 BFGS: 6 20:02:59 -22.988506 72.303752 BFGS: 7 20:02:59 -26.175887 42.825118 BFGS: 8 20:02:59 -28.193303 19.308030 BFGS: 9 20:02:59 -28.911416 7.570502 BFGS: 10 20:02:59 -29.179645 1.499538 BFGS: 11 20:02:59 -29.337208 2.714017 BFGS: 12 20:02:59 -29.490272 3.744835 BFGS: 13 20:02:59 -29.657204 4.889024 BFGS: 14 20:02:59 -29.852143 5.341800 BFGS: 15 20:03:00 -30.166004 4.805634 BFGS: 16 20:03:00 -30.510790 4.186192 BFGS: 17 20:03:00 -30.781659 4.383754 BFGS: 18 20:03:00 -31.123463 4.152725 BFGS: 19 20:03:00 -31.452444 3.999851 BFGS: 20 20:03:00 -31.788673 5.007673 BFGS: 21 20:03:00 -32.127174 5.965774 BFGS: 22 20:03:00 -32.472237 6.879866 BFGS: 23 20:03:00 -32.829377 7.755337 BFGS: 24 20:03:00 -33.204940 8.599718 BFGS: 25 20:03:00 -33.605935 9.422669 BFGS: 26 20:03:00 -34.039896 10.235164 BFGS: 27 20:03:00 -34.516277 11.048551 BFGS: 28 20:03:00 -35.042204 11.872638 BFGS: 29 20:03:01 -35.625651 12.720754 BFGS: 30 20:03:01 -36.275053 13.601136 BFGS: 31 20:03:02 -37.002538 14.577433 BFGS: 32 20:03:02 -37.816394 15.571346 BFGS: 33 20:03:02 -38.725798 16.595433 BFGS: 34 20:03:03 -39.739580 17.687781 BFGS: 35 20:03:03 -40.868116 18.833136 BFGS: 36 20:03:04 -42.115954 20.030146 BFGS: 37 20:03:04 -43.491832 21.265594 BFGS: 38 20:03:04 -45.006613 22.494524 BFGS: 39 20:03:05 -46.659399 23.670656 BFGS: 40 20:03:05 -48.457422 24.670373 BFGS: 41 20:03:06 -50.392425 25.402808 BFGS: 42 20:03:06 -52.433348 25.580606 BFGS: 43 20:03:07 -54.563830 24.936259 BFGS: 44 20:03:07 -56.710788 23.275476 BFGS: 45 20:03:07 -58.858802 20.190642 BFGS: 46 20:03:08 -60.725337 15.863792 BFGS: 47 20:03:08 -62.147709 18.637137 BFGS: 48 20:03:09 -63.434411 22.600480 BFGS: 49 20:03:09 -65.054860 24.188626 BFGS: 50 20:03:09 -66.674662 25.937065 BFGS: 51 20:03:10 -68.323626 27.753085 BFGS: 52 20:03:10 -70.066692 29.186286 BFGS: 53 20:03:10 -71.945101 30.191320 BFGS: 54 20:03:10 -73.989399 30.860762 BFGS: 55 20:03:11 -76.224378 31.322835 BFGS: 56 20:03:11 -78.670636 32.752192 BFGS: 57 20:03:11 -81.348935 33.929429 BFGS: 58 20:03:12 -84.276751 34.886527 BFGS: 59 20:03:12 -87.472519 35.679603 BFGS: 60 20:03:13 -90.957090 38.318030 BFGS: 61 20:03:13 -94.746709 41.151103 BFGS: 62 20:03:13 -98.859283 44.226206 BFGS: 63 20:03:14 -103.315701 47.303445 BFGS: 64 20:03:14 -108.115853 50.521585 BFGS: 65 20:03:15 -113.262819 53.595113 BFGS: 66 20:03:15 -118.736632 56.429595 BFGS: 67 20:03:15 -124.501957 58.878993 BFGS: 68 20:03:16 -130.513167 60.799313 BFGS: 69 20:03:16 -136.707571 62.008920 BFGS: 70 20:03:17 -142.940165 61.469857 BFGS: 71 20:03:17 -149.032095 58.979646 BFGS: 72 20:03:17 -154.731134 53.273349 BFGS: 73 20:03:17 -159.705451 43.437094 BFGS: 74 20:03:18 -163.516014 46.104095 BFGS: 75 20:03:18 -165.702837 48.773712 BFGS: 76 20:03:18 -166.538759 45.680275 BFGS: 77 20:03:19 -167.854664 40.269792 BFGS: 78 20:03:19 -169.411945 41.297196 BFGS: 79 20:03:19 -173.068298 48.051586 BFGS: 80 20:03:20 -175.327778 64.848238 BFGS: 81 20:03:20 -175.889203 75.660838 BFGS: 82 20:03:20 -177.079541 63.618717 BFGS: 83 20:03:21 -179.019266 43.934300 BFGS: 84 20:03:21 -180.998268 30.328340 BFGS: 85 20:03:21 -183.046640 37.147621 BFGS: 86 20:03:22 -185.237481 41.590191 BFGS: 87 20:03:22 -187.609466 44.962236 BFGS: 88 20:03:22 -190.142002 48.147962 BFGS: 89 20:03:23 -193.098545 49.290947 BFGS: 90 20:03:23 -196.335925 52.374347 BFGS: 91 20:03:24 -200.267040 50.882030 BFGS: 92 20:03:24 -203.787504 35.907566 BFGS: 93 20:03:24 -208.995207 44.014047 BFGS: 94 20:03:25 -214.770792 52.932567 BFGS: 95 20:03:25 -221.058268 60.877518 BFGS: 96 20:03:26 -227.836688 68.058023 BFGS: 97 20:03:26 -234.909384 74.157778 BFGS: 98 20:03:27 -241.988316 78.654583 BFGS: 99 20:03:27 -248.722374 80.771412 BFGS: 100 20:03:27 -254.931939 81.135342 BFGS: 101 20:03:28 -260.428319 79.341705 BFGS: 102 20:03:28 -265.092685 76.047917 BFGS: 103 20:03:28 -268.888024 70.413556 BFGS: 104 20:03:29 -271.978308 64.327009 BFGS: 105 20:03:29 -274.425417 55.902304 BFGS: 106 20:03:29 -276.438093 48.774205 BFGS: 107 20:03:30 -278.006379 39.261443 BFGS: 108 20:03:31 -279.250381 31.792534 BFGS: 109 20:03:31 -280.113065 23.115713 BFGS: 110 20:03:32 -280.565333 21.347497 BFGS: 111 20:03:33 -280.621469 20.166039 BFGS: 112 20:03:33 -280.638373 20.225374 BFGS: 113 20:03:34 -280.647370 21.133173 BFGS: 114 20:03:34 -280.649379 21.258361 BFGS: 115 20:03:35 -280.658266 21.891315 BFGS: 116 20:03:35 -280.667947 22.241791 BFGS: 117 20:03:35 -280.705300 22.996544 BFGS: 118 20:03:36 -280.789105 23.873511 BFGS: 119 20:03:36 -281.012237 26.614444 BFGS: 120 20:03:36 -281.570670 34.440767 BFGS: 121 20:03:37 -282.555456 37.163470 BFGS: 122 20:03:37 -283.587990 40.973871 BFGS: 123 20:03:38 -284.619306 53.313335 BFGS: 124 20:03:38 -285.528212 60.453675 BFGS: 125 20:03:38 -286.393378 42.859411 BFGS: 126 20:03:38 -286.933615 36.620200 BFGS: 127 20:03:39 -287.146513 18.447330 BFGS: 128 20:03:39 -287.203670 16.556414 BFGS: 129 20:03:39 -287.237468 16.211615 BFGS: 130 20:03:39 -287.243857 16.758805 BFGS: 131 20:03:39 -287.265094 18.997264 BFGS: 132 20:03:40 -287.283951 19.695857 BFGS: 133 20:03:40 -287.361833 19.812398 BFGS: 134 20:03:40 -287.471299 16.253351 BFGS: 135 20:03:40 -287.595063 7.843576 BFGS: 136 20:03:40 -287.652645 1.933982 BFGS: 137 20:03:41 -287.662086 0.237787 BFGS: 138 20:03:41 -287.662342 0.050615 BFGS: 139 20:03:41 -287.662355 0.017976 BFGS: 140 20:03:41 -287.662356 0.006341 BFGS: 141 20:03:42 -287.662357 0.000325 BFGS: 142 20:03:42 -287.662357 0.000043 BFGS: 143 20:03:43 -287.662357 0.000000 BFGS: 144 20:03:43 -287.662357 0.000000 Minimization converged after 144 steps. Maximum force component: 2.2253440914001367e-09 eV/Angstrom Maximum stress component: 1.2791208815259431e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'N', 'N'] basis = [[5.87465060e-32 5.96739071e-32 9.90480554e-01] [5.00000000e-01 5.00000000e-01 4.90480554e-01] [0.00000000e+00 9.83514395e-32 2.74717934e-01] [5.00000000e-01 5.00000000e-01 7.74717934e-01] [0.00000000e+00 6.07789795e-32 7.07101513e-01] [5.00000000e-01 5.00000000e-01 2.07101513e-01]] cellpar = Cell([[1.3942471271505814, 1.997574838920342e-34, -5.974761860028587e-34], [6.767017742196462e-35, 1.394247127150598, 1.424505011021727e-17], [4.0102880385885835e-34, -1.788776405115653e-17, 4.812987808878122]]) forces = [[ 1.85420598e-43 -8.27062765e-27 2.22534409e-09] [ 1.85420598e-43 -8.27062765e-27 2.22534409e-09] [-8.79893641e-30 1.05427755e-27 -2.83670165e-10] [-4.39946820e-30 1.05427755e-27 -2.83670165e-10] [-1.61779165e-43 7.21610894e-27 -1.94160904e-09] [-1.61779165e-43 7.21610894e-27 -1.94160904e-09]] stress = [ 6.06494716e-10 6.06494716e-10 1.27912088e-09 2.29275676e-24 -1.46945377e-32 -2.57897283e-47] energy per atom = -47.943726089423855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0