element(s): ['C', 'N'] AFLOW prototype label: A3B2_cP20_221_j_g Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0912', '0.25716395', '0.15598414'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.5 0.15598414 0.15598414] [0.25716395 0.25716395 0.25716395]] spacegroup = 221 cell = [[5.0912, 0, 0], [0, 5.0912, 0], [0, 0, 5.0912]] ========================================= Step Time Energy fmax BFGS: 0 16:25:49 -352.533026 26.322146 BFGS: 1 16:25:50 -363.143133 8.541755 BFGS: 2 16:25:50 -364.877572 7.942541 BFGS: 3 16:25:50 -366.431652 7.379389 BFGS: 4 16:25:51 -368.064964 6.914711 BFGS: 5 16:25:51 -369.620472 6.391864 BFGS: 6 16:25:52 -370.869716 5.747004 BFGS: 7 16:25:52 -372.416847 5.714716 BFGS: 8 16:25:53 -374.984072 7.002804 BFGS: 9 16:25:53 -378.338444 8.271299 BFGS: 10 16:25:53 -382.948676 9.319087 BFGS: 11 16:25:54 -388.024867 9.820038 BFGS: 12 16:25:54 -392.987271 10.569656 BFGS: 13 16:25:55 -397.630692 11.910943 BFGS: 14 16:25:55 -402.091170 13.089405 BFGS: 15 16:25:56 -406.505954 14.185886 BFGS: 16 16:25:56 -410.958244 15.246385 BFGS: 17 16:25:57 -415.501744 16.297563 BFGS: 18 16:25:57 -420.175643 17.355894 BFGS: 19 16:25:58 -425.015671 18.464270 BFGS: 20 16:25:58 -430.056155 19.566622 BFGS: 21 16:25:59 -435.334279 20.711888 BFGS: 22 16:25:59 -440.875104 21.925402 BFGS: 23 16:25:59 -446.754343 23.163247 BFGS: 24 16:26:00 -452.959253 24.417896 BFGS: 25 16:26:00 -459.589736 25.717139 BFGS: 26 16:26:01 -466.688830 27.035809 BFGS: 27 16:26:01 -474.320442 28.398939 BFGS: 28 16:26:02 -482.505116 29.658571 BFGS: 29 16:26:02 -491.226569 30.799908 BFGS: 30 16:26:03 -500.313553 31.710484 BFGS: 31 16:26:03 -509.188667 32.257822 BFGS: 32 16:26:04 -517.315583 32.310908 BFGS: 33 16:26:04 -524.258002 32.000007 BFGS: 34 16:26:05 -530.179991 31.500678 BFGS: 35 16:26:05 -535.464625 30.983672 BFGS: 36 16:26:06 -540.402864 30.511120 BFGS: 37 16:26:06 -545.160798 30.093444 BFGS: 38 16:26:07 -549.828580 29.747938 BFGS: 39 16:26:07 -554.449935 29.410870 BFGS: 40 16:26:08 -559.045829 29.096184 BFGS: 41 16:26:08 -563.630877 28.796125 BFGS: 42 16:26:09 -568.211197 28.503291 BFGS: 43 16:26:09 -572.790384 28.212382 BFGS: 44 16:26:10 -577.369549 27.918965 BFGS: 45 16:26:10 -581.948718 27.619562 BFGS: 46 16:26:11 -586.526856 27.311146 BFGS: 47 16:26:11 -591.102263 26.991077 BFGS: 48 16:26:12 -595.674060 26.711807 BFGS: 49 16:26:12 -600.246304 26.362536 BFGS: 50 16:26:13 -604.804750 25.992675 BFGS: 51 16:26:13 -609.349082 25.602444 BFGS: 52 16:26:14 -613.871279 25.187079 BFGS: 53 16:26:15 -618.369240 24.746238 BFGS: 54 16:26:15 -622.834233 24.275197 BFGS: 55 16:26:16 -627.262956 23.773393 BFGS: 56 16:26:16 -631.650637 23.279227 BFGS: 57 16:26:17 -635.994369 22.709552 BFGS: 58 16:26:17 -640.264705 22.088989 BFGS: 59 16:26:18 -644.482923 21.436999 BFGS: 60 16:26:19 -648.615969 20.855916 BFGS: 61 16:26:19 -652.677121 20.099292 BFGS: 62 16:26:20 -656.646356 19.292493 BFGS: 63 16:26:20 -660.505248 18.425502 BFGS: 64 16:26:21 -664.254060 17.508420 BFGS: 65 16:26:21 -667.866007 16.665141 BFGS: 66 16:26:22 -671.353361 16.279461 BFGS: 67 16:26:22 -674.668482 15.973374 BFGS: 68 16:26:23 -677.855370 15.445034 BFGS: 69 16:26:24 -680.828961 15.153963 BFGS: 70 16:26:24 -683.676567 14.402102 BFGS: 71 16:26:25 -686.232068 14.202666 BFGS: 72 16:26:25 -688.694499 14.109865 BFGS: 73 16:26:26 -690.792767 13.020853 BFGS: 74 16:26:27 -692.777759 13.654805 BFGS: 75 16:26:27 -694.427709 12.091431 BFGS: 76 16:26:28 -695.881875 12.827129 BFGS: 77 16:26:29 -697.048358 11.857593 BFGS: 78 16:26:30 -697.993726 12.095752 BFGS: 79 16:26:30 -698.721704 10.976324 BFGS: 80 16:26:31 -699.377057 10.973749 BFGS: 81 16:26:32 -700.009839 8.542828 BFGS: 82 16:26:32 -701.252490 7.181375 BFGS: 83 16:26:33 -703.152086 3.823684 BFGS: 84 16:26:34 -705.359935 17.227629 BFGS: 85 16:26:34 -708.103655 29.484353 BFGS: 86 16:26:35 -712.131708 33.641754 BFGS: 87 16:26:36 -716.240668 35.208168 BFGS: 88 16:26:36 -718.375499 32.991636 BFGS: 89 16:26:37 -719.429347 25.085899 BFGS: 90 16:26:38 -721.358085 1.566034 BFGS: 91 16:26:38 -721.411852 0.827104 BFGS: 92 16:26:39 -721.415351 0.051541 BFGS: 93 16:26:40 -721.415427 0.025226 BFGS: 94 16:26:41 -721.415432 0.000660 BFGS: 95 16:26:41 -721.415432 0.000018 BFGS: 96 16:26:42 -721.415432 0.000000 BFGS: 97 16:26:43 -721.415432 0.000000 Minimization converged after 97 steps. Maximum force component: 2.937302194007397e-10 eV/Angstrom Maximum stress component: 5.112556004784958e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.5 0.23328197 0.23328197] [0.5 0.76671803 0.23328197] [0.5 0.23328197 0.76671803] [0.5 0.76671803 0.76671803] [0.23328197 0.5 0.23328197] [0.23328197 0.5 0.76671803] [0.76671803 0.5 0.23328197] [0.76671803 0.5 0.76671803] [0.23328197 0.23328197 0.5 ] [0.76671803 0.23328197 0.5 ] [0.23328197 0.76671803 0.5 ] [0.76671803 0.76671803 0.5 ] [0.16590486 0.16590486 0.16590486] [0.83409514 0.83409514 0.16590486] [0.83409514 0.16590486 0.83409514] [0.16590486 0.83409514 0.83409514] [0.16590486 0.16590486 0.83409514] [0.83409514 0.83409514 0.83409514] [0.16590486 0.83409514 0.16590486] [0.83409514 0.16590486 0.16590486]] cellpar = Cell([[4.03665270849956, 1.1091508379083218e-31, -3.044650257248158e-32], [4.973132680951894e-33, 4.03665270849956, 1.6773252134165967e-17], [5.415526715735803e-32, 1.6773252134165918e-17, 4.03665270849956]]) forces = [[ 1.69832401e-29 -1.11541793e-10 -1.11541793e-10] [-1.35901298e-42 1.11541793e-10 -1.11541793e-10] [ 1.35901298e-42 -1.11541793e-10 1.11541793e-10] [-8.49162003e-30 1.11541793e-10 1.11541793e-10] [-1.11541793e-10 -4.54991059e-28 -1.11541793e-10] [-1.11541793e-10 4.63482679e-28 1.11541793e-10] [ 1.11541793e-10 -4.54991059e-28 -1.11541793e-10] [ 1.11541793e-10 4.46499439e-28 1.11541793e-10] [-1.11541793e-10 -1.11541793e-10 -4.54991059e-28] [ 1.11541793e-10 -1.11541793e-10 -4.63482679e-28] [-1.11541793e-10 1.11541793e-10 4.71974299e-28] [ 1.11541793e-10 1.11541793e-10 4.46499439e-28] [ 2.93730219e-10 2.93730219e-10 2.93730219e-10] [-2.93730219e-10 -2.93730219e-10 2.93730219e-10] [-2.93730219e-10 2.93730219e-10 -2.93730219e-10] [ 2.93730219e-10 -2.93730219e-10 -2.93730219e-10] [ 2.93730219e-10 2.93730219e-10 -2.93730219e-10] [-2.93730219e-10 -2.93730219e-10 -2.93730219e-10] [ 2.93730219e-10 -2.93730219e-10 2.93730219e-10] [-2.93730219e-10 2.93730219e-10 2.93730219e-10]] stress = [-5.11255600e-12 -5.11255600e-12 -5.11255600e-12 3.94887703e-28 -3.37913233e-59 -2.71651204e-60] energy per atom = -36.070771583671316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0