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 18:09:28 -352.533026 26.3221 BFGS: 1 18:09:28 -363.143133 8.5418 BFGS: 2 18:09:28 -364.877572 7.9425 BFGS: 3 18:09:28 -366.431652 7.3794 BFGS: 4 18:09:28 -368.064964 6.9147 BFGS: 5 18:09:28 -369.620472 6.3919 BFGS: 6 18:09:28 -370.869716 5.7470 BFGS: 7 18:09:28 -372.416847 5.7147 BFGS: 8 18:09:28 -374.984072 7.0028 BFGS: 9 18:09:28 -378.338444 8.2713 BFGS: 10 18:09:28 -382.948676 9.3191 BFGS: 11 18:09:28 -388.024867 9.8200 BFGS: 12 18:09:28 -392.987271 10.5697 BFGS: 13 18:09:28 -397.630692 11.9109 BFGS: 14 18:09:28 -402.091170 13.0894 BFGS: 15 18:09:28 -406.505954 14.1859 BFGS: 16 18:09:28 -410.958244 15.2464 BFGS: 17 18:09:28 -415.501744 16.2976 BFGS: 18 18:09:28 -420.175643 17.3559 BFGS: 19 18:09:28 -425.015671 18.4643 BFGS: 20 18:09:28 -430.056155 19.5666 BFGS: 21 18:09:28 -435.334279 20.7119 BFGS: 22 18:09:28 -440.875104 21.9254 BFGS: 23 18:09:28 -446.754343 23.1632 BFGS: 24 18:09:29 -452.959253 24.4179 BFGS: 25 18:09:29 -459.589736 25.7171 BFGS: 26 18:09:29 -466.688830 27.0358 BFGS: 27 18:09:29 -474.320442 28.3989 BFGS: 28 18:09:29 -482.505116 29.6586 BFGS: 29 18:09:29 -491.226569 30.7999 BFGS: 30 18:09:29 -500.313553 31.7105 BFGS: 31 18:09:29 -509.188667 32.2578 BFGS: 32 18:09:29 -517.315583 32.3109 BFGS: 33 18:09:29 -524.258002 32.0000 BFGS: 34 18:09:29 -530.179991 31.5007 BFGS: 35 18:09:29 -535.464625 30.9837 BFGS: 36 18:09:29 -540.402864 30.5111 BFGS: 37 18:09:29 -545.160798 30.0934 BFGS: 38 18:09:29 -549.828580 29.7479 BFGS: 39 18:09:29 -554.449935 29.4109 BFGS: 40 18:09:29 -559.045829 29.0962 BFGS: 41 18:09:29 -563.630877 28.7961 BFGS: 42 18:09:29 -568.211197 28.5033 BFGS: 43 18:09:29 -572.790384 28.2124 BFGS: 44 18:09:29 -577.369549 27.9190 BFGS: 45 18:09:29 -581.948718 27.6196 BFGS: 46 18:09:29 -586.526856 27.3111 BFGS: 47 18:09:29 -591.102263 26.9911 BFGS: 48 18:09:30 -595.674060 26.7118 BFGS: 49 18:09:30 -600.246304 26.3625 BFGS: 50 18:09:30 -604.804750 25.9927 BFGS: 51 18:09:30 -609.349082 25.6024 BFGS: 52 18:09:30 -613.871279 25.1871 BFGS: 53 18:09:30 -618.369240 24.7462 BFGS: 54 18:09:30 -622.834233 24.2752 BFGS: 55 18:09:30 -627.262956 23.7734 BFGS: 56 18:09:30 -631.650637 23.2792 BFGS: 57 18:09:30 -635.994369 22.7096 BFGS: 58 18:09:30 -640.264705 22.0890 BFGS: 59 18:09:30 -644.482923 21.4370 BFGS: 60 18:09:30 -648.615969 20.8559 BFGS: 61 18:09:30 -652.677121 20.0993 BFGS: 62 18:09:30 -656.646356 19.2925 BFGS: 63 18:09:30 -660.505248 18.4255 BFGS: 64 18:09:30 -664.254060 17.5084 BFGS: 65 18:09:30 -667.866007 16.6651 BFGS: 66 18:09:30 -671.353361 16.2795 BFGS: 67 18:09:30 -674.668482 15.9734 BFGS: 68 18:09:31 -677.855370 15.4450 BFGS: 69 18:09:31 -680.828961 15.1540 BFGS: 70 18:09:31 -683.676567 14.4021 BFGS: 71 18:09:31 -686.232068 14.2027 BFGS: 72 18:09:31 -688.694499 14.1099 BFGS: 73 18:09:31 -690.792767 13.0209 BFGS: 74 18:09:31 -692.777759 13.6548 BFGS: 75 18:09:31 -694.427709 12.0914 BFGS: 76 18:09:31 -695.881875 12.8271 BFGS: 77 18:09:31 -697.048358 11.8576 BFGS: 78 18:09:31 -697.993726 12.0958 BFGS: 79 18:09:31 -698.721704 10.9763 BFGS: 80 18:09:31 -699.377057 10.9737 BFGS: 81 18:09:31 -700.009839 8.5428 BFGS: 82 18:09:31 -701.252490 7.1814 BFGS: 83 18:09:31 -703.152086 3.8237 BFGS: 84 18:09:31 -705.359935 17.2276 BFGS: 85 18:09:32 -708.103655 29.4844 BFGS: 86 18:09:32 -712.131708 33.6418 BFGS: 87 18:09:32 -716.240668 35.2082 BFGS: 88 18:09:32 -718.375499 32.9916 BFGS: 89 18:09:32 -719.429347 25.0859 BFGS: 90 18:09:32 -721.358085 1.5660 BFGS: 91 18:09:32 -721.411852 0.8271 BFGS: 92 18:09:32 -721.415351 0.0515 BFGS: 93 18:09:32 -721.415427 0.0252 BFGS: 94 18:09:32 -721.415432 0.0007 BFGS: 95 18:09:32 -721.415432 0.0000 BFGS: 96 18:09:32 -721.415432 0.0000 BFGS: 97 18:09:32 -721.415432 0.0000 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