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 16:35:28 -352.533026 26.322146 BFGS: 1 16:35:28 -363.143133 8.541755 BFGS: 2 16:35:28 -364.877572 7.942541 BFGS: 3 16:35:28 -366.431652 7.379389 BFGS: 4 16:35:29 -368.064964 6.914711 BFGS: 5 16:35:29 -369.620472 6.391864 BFGS: 6 16:35:29 -370.869716 5.747004 BFGS: 7 16:35:29 -372.416847 5.714716 BFGS: 8 16:35:29 -374.984072 7.002804 BFGS: 9 16:35:29 -378.338444 8.271299 BFGS: 10 16:35:29 -382.948676 9.319087 BFGS: 11 16:35:29 -388.024867 9.820038 BFGS: 12 16:35:29 -392.987271 10.569656 BFGS: 13 16:35:29 -397.630692 11.910943 BFGS: 14 16:35:29 -402.091170 13.089405 BFGS: 15 16:35:29 -406.505954 14.185886 BFGS: 16 16:35:29 -410.958244 15.246385 BFGS: 17 16:35:29 -415.501744 16.297563 BFGS: 18 16:35:29 -420.175643 17.355894 BFGS: 19 16:35:29 -425.015671 18.464270 BFGS: 20 16:35:29 -430.056155 19.566622 BFGS: 21 16:35:29 -435.334279 20.711888 BFGS: 22 16:35:29 -440.875104 21.925402 BFGS: 23 16:35:29 -446.754343 23.163247 BFGS: 24 16:35:29 -452.959253 24.417896 BFGS: 25 16:35:29 -459.589736 25.717139 BFGS: 26 16:35:30 -466.688830 27.035809 BFGS: 27 16:35:30 -474.320442 28.398939 BFGS: 28 16:35:30 -482.505116 29.658571 BFGS: 29 16:35:30 -491.226569 30.799908 BFGS: 30 16:35:30 -500.313553 31.710484 BFGS: 31 16:35:30 -509.188667 32.257822 BFGS: 32 16:35:30 -517.315583 32.310908 BFGS: 33 16:35:30 -524.258002 32.000007 BFGS: 34 16:35:30 -530.179991 31.500678 BFGS: 35 16:35:30 -535.464625 30.983672 BFGS: 36 16:35:30 -540.402864 30.511120 BFGS: 37 16:35:30 -545.160798 30.093444 BFGS: 38 16:35:30 -549.828580 29.747938 BFGS: 39 16:35:30 -554.449935 29.410870 BFGS: 40 16:35:30 -559.045829 29.096184 BFGS: 41 16:35:30 -563.630877 28.796125 BFGS: 42 16:35:30 -568.211197 28.503291 BFGS: 43 16:35:30 -572.790384 28.212382 BFGS: 44 16:35:30 -577.369549 27.918965 BFGS: 45 16:35:30 -581.948718 27.619562 BFGS: 46 16:35:30 -586.526856 27.311146 BFGS: 47 16:35:30 -591.102263 26.991077 BFGS: 48 16:35:30 -595.674060 26.711807 BFGS: 49 16:35:31 -600.246304 26.362536 BFGS: 50 16:35:31 -604.804750 25.992675 BFGS: 51 16:35:31 -609.349082 25.602444 BFGS: 52 16:35:31 -613.871279 25.187079 BFGS: 53 16:35:31 -618.369240 24.746238 BFGS: 54 16:35:31 -622.834233 24.275197 BFGS: 55 16:35:31 -627.262956 23.773393 BFGS: 56 16:35:31 -631.650637 23.279227 BFGS: 57 16:35:31 -635.994369 22.709552 BFGS: 58 16:35:31 -640.264705 22.088989 BFGS: 59 16:35:31 -644.482923 21.436999 BFGS: 60 16:35:31 -648.615969 20.855916 BFGS: 61 16:35:31 -652.677121 20.099292 BFGS: 62 16:35:31 -656.646356 19.292493 BFGS: 63 16:35:31 -660.505248 18.425502 BFGS: 64 16:35:31 -664.254060 17.508420 BFGS: 65 16:35:31 -667.866007 16.665141 BFGS: 66 16:35:32 -671.353361 16.279461 BFGS: 67 16:35:32 -674.668482 15.973374 BFGS: 68 16:35:32 -677.855370 15.445034 BFGS: 69 16:35:32 -680.828961 15.153963 BFGS: 70 16:35:32 -683.676567 14.402102 BFGS: 71 16:35:32 -686.232068 14.202666 BFGS: 72 16:35:32 -688.694499 14.109865 BFGS: 73 16:35:32 -690.792767 13.020853 BFGS: 74 16:35:32 -692.777759 13.654805 BFGS: 75 16:35:32 -694.427709 12.091431 BFGS: 76 16:35:32 -695.881875 12.827129 BFGS: 77 16:35:32 -697.048358 11.857593 BFGS: 78 16:35:32 -697.993726 12.095752 BFGS: 79 16:35:32 -698.721704 10.976324 BFGS: 80 16:35:32 -699.377057 10.973749 BFGS: 81 16:35:33 -700.009839 8.542828 BFGS: 82 16:35:33 -701.252490 7.181375 BFGS: 83 16:35:33 -703.152086 3.823684 BFGS: 84 16:35:33 -705.359935 17.227629 BFGS: 85 16:35:33 -708.103655 29.484353 BFGS: 86 16:35:33 -712.131708 33.641755 BFGS: 87 16:35:33 -716.240668 35.208169 BFGS: 88 16:35:33 -718.375499 32.991636 BFGS: 89 16:35:33 -719.429347 25.085899 BFGS: 90 16:35:33 -721.358085 1.566034 BFGS: 91 16:35:33 -721.411852 0.827104 BFGS: 92 16:35:33 -721.415351 0.051541 BFGS: 93 16:35:33 -721.415427 0.025226 BFGS: 94 16:35:34 -721.415432 0.000660 BFGS: 95 16:35:34 -721.415432 0.000018 BFGS: 96 16:35:34 -721.415432 0.000000 BFGS: 97 16:35:34 -721.415432 0.000000 Minimization converged after 97 steps. Maximum force component: 2.9463303501958936e-10 eV/Angstrom Maximum stress component: 5.1240427098991725e-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, 2.3939963117789764e-32, -1.2008790891712868e-32], [9.16230789513507e-33, 4.03665270849956, 3.3460342623226094e-17], [1.1397280395629054e-32, 3.34603426232261e-17, 4.03665270849956]]) forces = [[-5.68035928e-43 -1.11527708e-10 -1.11527708e-10] [ 4.24581001e-30 1.11527708e-10 -1.11527708e-10] [ 6.17495186e-44 -1.11527708e-10 1.11527708e-10] [ 5.68035928e-43 1.11527708e-10 1.11527708e-10] [-1.11527708e-10 -9.24467772e-28 -1.11527708e-10] [-1.11527708e-10 9.26590677e-28 1.11527708e-10] [ 1.11527708e-10 -9.24467772e-28 -1.11527708e-10] [ 1.11527708e-10 9.22344867e-28 1.11527708e-10] [-1.11527708e-10 -1.11527708e-10 -9.24467772e-28] [ 1.11527708e-10 -1.11527708e-10 -9.20221962e-28] [-1.11527708e-10 1.11527708e-10 9.24467772e-28] [ 1.11527708e-10 1.11527708e-10 9.24467772e-28] [ 2.94633035e-10 2.94633035e-10 2.94633035e-10] [-2.94633035e-10 -2.94633035e-10 2.94633035e-10] [-2.94633035e-10 2.94633035e-10 -2.94633035e-10] [ 2.94633035e-10 -2.94633035e-10 -2.94633035e-10] [ 2.94633035e-10 2.94633035e-10 -2.94633035e-10] [-2.94633035e-10 -2.94633035e-10 -2.94633035e-10] [ 2.94633035e-10 -2.94633035e-10 2.94633035e-10] [-2.94633035e-10 2.94633035e-10 2.94633035e-10]] stress = [-5.12404271e-12 -5.12404271e-12 -5.12404271e-12 1.98372548e-29 4.84125167e-32 2.44514824e-49] energy per atom = -36.07077158367136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0