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 13:49:36 -108.549803 12.4970 BFGS: 1 13:49:36 -109.528607 22.3385 BFGS: 2 13:49:36 -110.073689 8.0567 BFGS: 3 13:49:36 -110.929629 4.9361 BFGS: 4 13:49:36 -111.497844 6.3979 BFGS: 5 13:49:36 -111.957686 5.1351 BFGS: 6 13:49:36 -112.568882 5.9377 BFGS: 7 13:49:36 -113.388826 5.1234 BFGS: 8 13:49:36 -114.232350 5.3067 BFGS: 9 13:49:36 -115.156250 6.2270 BFGS: 10 13:49:36 -116.139327 7.0038 BFGS: 11 13:49:36 -117.201140 7.8399 BFGS: 12 13:49:36 -118.337535 8.6570 BFGS: 13 13:49:36 -119.560196 9.5525 BFGS: 14 13:49:36 -120.873413 10.4264 BFGS: 15 13:49:36 -122.280488 11.3422 BFGS: 16 13:49:36 -123.787097 12.3252 BFGS: 17 13:49:36 -125.399535 13.3168 BFGS: 18 13:49:36 -127.125400 14.4223 BFGS: 19 13:49:36 -128.976531 15.5348 BFGS: 20 13:49:36 -130.954065 16.7170 BFGS: 21 13:49:36 -133.071777 18.0118 BFGS: 22 13:49:36 -135.335065 19.3491 BFGS: 23 13:49:36 -137.752445 20.7396 BFGS: 24 13:49:36 -140.331413 22.2047 BFGS: 25 13:49:36 -143.081242 23.7327 BFGS: 26 13:49:36 -146.019789 25.4518 BFGS: 27 13:49:36 -149.140071 27.1190 BFGS: 28 13:49:36 -152.477000 28.9827 BFGS: 29 13:49:36 -156.011447 30.8642 BFGS: 30 13:49:36 -159.803203 32.9950 BFGS: 31 13:49:36 -163.803619 34.9620 BFGS: 32 13:49:36 -168.089334 37.2654 BFGS: 33 13:49:37 -172.582573 39.3485 BFGS: 34 13:49:37 -177.420592 41.8811 BFGS: 35 13:49:37 -182.447400 43.9427 BFGS: 36 13:49:37 -187.879630 46.5759 BFGS: 37 13:49:37 -193.399740 48.3323 BFGS: 38 13:49:37 -199.512911 51.2600 BFGS: 39 13:49:37 -205.607098 57.0322 BFGS: 40 13:49:37 -212.095644 58.3723 BFGS: 41 13:49:37 -218.825618 59.3867 BFGS: 42 13:49:37 -225.757062 59.8623 BFGS: 43 13:49:37 -232.883417 59.5067 BFGS: 44 13:49:37 -239.366403 57.3838 BFGS: 45 13:49:37 -245.921726 54.0287 BFGS: 46 13:49:37 -252.374121 48.4438 BFGS: 47 13:49:37 -258.468347 39.7417 BFGS: 48 13:49:37 -263.104033 29.5473 BFGS: 49 13:49:37 -265.929956 26.4255 BFGS: 50 13:49:38 -268.618751 26.7654 BFGS: 51 13:49:38 -270.416926 29.0340 BFGS: 52 13:49:38 -272.406728 30.9855 BFGS: 53 13:49:38 -274.629052 33.6766 BFGS: 54 13:49:38 -277.101963 36.6887 BFGS: 55 13:49:38 -279.857979 39.9859 BFGS: 56 13:49:38 -282.927507 43.7083 BFGS: 57 13:49:38 -286.356514 47.5818 BFGS: 58 13:49:38 -290.191121 51.7815 BFGS: 59 13:49:38 -294.474712 56.2092 BFGS: 60 13:49:38 -299.245631 60.8067 BFGS: 61 13:49:38 -304.533930 65.4654 BFGS: 62 13:49:38 -310.335043 70.1155 BFGS: 63 13:49:38 -316.565155 73.9696 BFGS: 64 13:49:39 -323.082521 76.8805 BFGS: 65 13:49:39 -329.578625 78.3560 BFGS: 66 13:49:39 -337.506317 79.3766 BFGS: 67 13:49:39 -341.666125 75.6974 BFGS: 68 13:49:39 -345.696906 71.1262 BFGS: 69 13:49:39 -349.322576 65.4664 BFGS: 70 13:49:39 -352.702526 58.9033 BFGS: 71 13:49:40 -355.574862 50.9777 BFGS: 72 13:49:40 -358.186527 41.8769 BFGS: 73 13:49:40 -359.966799 31.3040 BFGS: 74 13:49:40 -361.527902 19.8089 BFGS: 75 13:49:40 -362.203321 6.5249 BFGS: 76 13:49:40 -362.307862 1.7844 BFGS: 77 13:49:40 -362.313625 0.2777 BFGS: 78 13:49:40 -362.313761 0.0380 BFGS: 79 13:49:40 -362.313765 0.0063 BFGS: 80 13:49:40 -362.313765 0.0020 BFGS: 81 13:49:40 -362.313765 0.0001 BFGS: 82 13:49:41 -362.313765 0.0000 BFGS: 83 13:49:41 -362.313765 0.0000 BFGS: 84 13:49:41 -362.313765 0.0000 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.