element(s): ['C', 'N'] AFLOW prototype label: AB2_tP6_113_a_e Parameter names: ['a', 'c/a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.313', '1.4331422', '0.34558', '0.8392'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.34558 0.84558 0.8392 ]] spacegroup = 113 cell = [[3.313, 0, 0], [0, 3.313, 0], [0, 0, 4.748]] ========================================= Step Time Energy fmax BFGS: 0 16:56:33 -108.549803 12.496992 BFGS: 1 16:56:33 -109.528607 22.338532 BFGS: 2 16:56:34 -110.073689 8.056736 BFGS: 3 16:56:34 -110.929629 4.936135 BFGS: 4 16:56:34 -111.497844 6.397890 BFGS: 5 16:56:35 -111.957686 5.135147 BFGS: 6 16:56:35 -112.568882 5.937710 BFGS: 7 16:56:35 -113.388826 5.123438 BFGS: 8 16:56:36 -114.232350 5.306737 BFGS: 9 16:56:36 -115.156250 6.226992 BFGS: 10 16:56:36 -116.139327 7.003819 BFGS: 11 16:56:37 -117.201140 7.839893 BFGS: 12 16:56:37 -118.337535 8.656974 BFGS: 13 16:56:37 -119.560196 9.552503 BFGS: 14 16:56:38 -120.873413 10.426439 BFGS: 15 16:56:38 -122.280488 11.342237 BFGS: 16 16:56:39 -123.787097 12.325245 BFGS: 17 16:56:39 -125.399535 13.316759 BFGS: 18 16:56:39 -127.125400 14.422275 BFGS: 19 16:56:40 -128.976531 15.534848 BFGS: 20 16:56:40 -130.954065 16.716967 BFGS: 21 16:56:41 -133.071777 18.011752 BFGS: 22 16:56:41 -135.335065 19.349126 BFGS: 23 16:56:41 -137.752445 20.739635 BFGS: 24 16:56:42 -140.331413 22.204661 BFGS: 25 16:56:42 -143.081242 23.732721 BFGS: 26 16:56:43 -146.019789 25.451763 BFGS: 27 16:56:43 -149.140071 27.118972 BFGS: 28 16:56:43 -152.477000 28.982654 BFGS: 29 16:56:44 -156.011447 30.864182 BFGS: 30 16:56:44 -159.803203 32.995012 BFGS: 31 16:56:45 -163.803619 34.962007 BFGS: 32 16:56:45 -168.089334 37.265445 BFGS: 33 16:56:46 -172.582573 39.348544 BFGS: 34 16:56:46 -177.420592 41.881090 BFGS: 35 16:56:47 -182.447400 43.942698 BFGS: 36 16:56:47 -187.879630 46.575888 BFGS: 37 16:56:48 -193.399740 48.332281 BFGS: 38 16:56:49 -199.512911 51.260005 BFGS: 39 16:56:49 -205.607098 57.032204 BFGS: 40 16:56:50 -212.095644 58.372265 BFGS: 41 16:56:50 -218.825618 59.386730 BFGS: 42 16:56:51 -225.757062 59.862301 BFGS: 43 16:56:52 -232.883417 59.506698 BFGS: 44 16:56:52 -239.366403 57.383781 BFGS: 45 16:56:53 -245.921726 54.028670 BFGS: 46 16:56:54 -252.374121 48.443816 BFGS: 47 16:56:54 -258.468347 39.741696 BFGS: 48 16:56:55 -263.104033 29.547331 BFGS: 49 16:56:56 -265.929956 26.425541 BFGS: 50 16:56:57 -268.618751 26.765410 BFGS: 51 16:56:57 -270.416926 29.034039 BFGS: 52 16:56:58 -272.406728 30.985535 BFGS: 53 16:56:59 -274.629052 33.676578 BFGS: 54 16:57:00 -277.101963 36.688693 BFGS: 55 16:57:01 -279.857979 39.985862 BFGS: 56 16:57:02 -282.927507 43.708332 BFGS: 57 16:57:02 -286.356514 47.581774 BFGS: 58 16:57:03 -290.191121 51.781453 BFGS: 59 16:57:04 -294.474712 56.209215 BFGS: 60 16:57:05 -299.245631 60.806662 BFGS: 61 16:57:06 -304.533930 65.465449 BFGS: 62 16:57:07 -310.335043 70.115459 BFGS: 63 16:57:08 -316.565155 73.969559 BFGS: 64 16:57:08 -323.082521 76.880530 BFGS: 65 16:57:09 -329.578625 78.355986 BFGS: 66 16:57:10 -337.506317 79.376584 BFGS: 67 16:57:11 -341.666125 75.697418 BFGS: 68 16:57:12 -345.696906 71.126236 BFGS: 69 16:57:13 -349.322576 65.466406 BFGS: 70 16:57:14 -352.702526 58.903287 BFGS: 71 16:57:15 -355.574862 50.977695 BFGS: 72 16:57:15 -358.186527 41.876893 BFGS: 73 16:57:16 -359.966799 31.303955 BFGS: 74 16:57:17 -361.527902 19.808929 BFGS: 75 16:57:18 -362.203321 6.524924 BFGS: 76 16:57:19 -362.307862 1.784374 BFGS: 77 16:57:20 -362.313625 0.277695 BFGS: 78 16:57:21 -362.313761 0.037979 BFGS: 79 16:57:22 -362.313765 0.006313 BFGS: 80 16:57:22 -362.313765 0.001977 BFGS: 81 16:57:23 -362.313765 0.000140 BFGS: 82 16:57:24 -362.313765 0.000005 BFGS: 83 16:57:25 -362.313765 0.000000 BFGS: 84 16:57:26 -362.313765 0.000000 Minimization converged after 84 steps. Maximum force component: 3.134983964862403e-09 eV/Angstrom Maximum stress component: 2.555548360113865e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[3.72567098e-32 0.00000000e+00 4.40751031e-65] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 6.43102133e-01] [7.50000000e-01 2.50000000e-01 6.43102133e-01] [7.50000000e-01 7.50000000e-01 3.56897867e-01] [2.50000000e-01 2.50000000e-01 3.56897867e-01]] cellpar = Cell([[1.9746754038537413, 1.012233337151729e-34, -3.405883679127191e-34], [-3.9593175816564357e-35, 1.9746754038537424, 4.373731767787326e-17], [8.481900723218656e-34, 1.0078233736395191e-16, 3.4470499939245363]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.49239076e-29 1.27761809e-63 -4.29882957e-63] [ 1.05456743e-09 1.05456743e-09 3.13498396e-09] [-1.05456743e-09 -1.05456743e-09 3.13498396e-09] [ 1.05456743e-09 -1.05456743e-09 -3.13498396e-09] [-1.05456743e-09 1.05456743e-09 -3.13498396e-09]] stress = [-2.55554836e-10 -2.55554836e-10 -2.37445714e-10 -7.98034210e-26 -1.15155908e-43 -1.97150800e-59] energy per atom = -60.38562758049353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tP6_113_a_e, while relaxed is AB2_tP3_115_a_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.