element(s): ['Ca', 'Si'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6084', '0.6326823', '1.1892776', '0.3464605', '0.92627319', '0.47962367', '0.32267916', '0.74735771', '0.89410375'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Si'] representative atom coordinates = [[0.3464605 0.25 0.92627319] [0.47962367 0.25 0.32267916] [0.74735771 0.25 0.89410375]] spacegroup = 62 cell = [[7.6084, 0, 0], [0, 4.8137, 0], [0, 0, 9.0485]] ========================================= Step Time Energy fmax BFGS: 0 18:42:11 -28.025153 2.8802 BFGS: 1 18:42:11 -28.367535 2.8741 BFGS: 2 18:42:11 -28.780052 2.8620 BFGS: 3 18:42:11 -29.187950 2.8436 BFGS: 4 18:42:11 -29.590351 2.8218 BFGS: 5 18:42:11 -29.986797 2.7947 BFGS: 6 18:42:11 -30.375849 2.7572 BFGS: 7 18:42:11 -30.756391 2.7118 BFGS: 8 18:42:11 -31.127194 2.6585 BFGS: 9 18:42:11 -31.487082 2.5976 BFGS: 10 18:42:11 -31.834804 2.5287 BFGS: 11 18:42:11 -32.168978 2.4501 BFGS: 12 18:42:11 -32.488247 2.3617 BFGS: 13 18:42:11 -32.791176 2.2643 BFGS: 14 18:42:11 -33.076537 2.1586 BFGS: 15 18:42:11 -33.343580 2.0466 BFGS: 16 18:42:11 -33.591516 1.9196 BFGS: 17 18:42:11 -33.818236 1.7841 BFGS: 18 18:42:11 -34.022913 1.6373 BFGS: 19 18:42:11 -34.205022 1.4817 BFGS: 20 18:42:11 -34.364536 1.3183 BFGS: 21 18:42:11 -34.501287 1.1495 BFGS: 22 18:42:11 -34.615951 0.9778 BFGS: 23 18:42:11 -34.710086 0.8041 BFGS: 24 18:42:11 -34.786285 0.6351 BFGS: 25 18:42:11 -34.848465 0.7589 BFGS: 26 18:42:11 -34.901747 0.9536 BFGS: 27 18:42:11 -34.951850 1.1163 BFGS: 28 18:42:11 -35.003837 1.2372 BFGS: 29 18:42:11 -35.061057 1.3081 BFGS: 30 18:42:11 -35.124337 1.3307 BFGS: 31 18:42:12 -35.194164 1.2950 BFGS: 32 18:42:12 -35.267589 1.2080 BFGS: 33 18:42:12 -35.338744 1.0672 BFGS: 34 18:42:12 -35.400146 0.9116 BFGS: 35 18:42:12 -35.453807 0.7495 BFGS: 36 18:42:12 -35.500771 0.6634 BFGS: 37 18:42:12 -35.541934 0.5774 BFGS: 38 18:42:12 -35.578409 0.5489 BFGS: 39 18:42:12 -35.611443 0.6016 BFGS: 40 18:42:12 -35.642216 0.6365 BFGS: 41 18:42:12 -35.669893 0.6534 BFGS: 42 18:42:12 -35.695426 0.6556 BFGS: 43 18:42:12 -35.720129 0.6445 BFGS: 44 18:42:12 -35.744439 0.6197 BFGS: 45 18:42:12 -35.769080 0.5845 BFGS: 46 18:42:12 -35.794445 0.6497 BFGS: 47 18:42:12 -35.821122 0.7071 BFGS: 48 18:42:12 -35.850128 0.7569 BFGS: 49 18:42:12 -35.882432 0.7988 BFGS: 50 18:42:12 -35.919274 0.8281 BFGS: 51 18:42:12 -35.963345 0.8320 BFGS: 52 18:42:12 -36.008605 0.8004 BFGS: 53 18:42:12 -36.045557 0.7291 BFGS: 54 18:42:12 -36.074849 0.6327 BFGS: 55 18:42:12 -36.100915 0.5157 BFGS: 56 18:42:12 -36.126285 0.4002 BFGS: 57 18:42:12 -36.152621 0.4105 BFGS: 58 18:42:12 -36.180852 0.3770 BFGS: 59 18:42:12 -36.211399 0.2837 BFGS: 60 18:42:12 -36.231798 0.2314 BFGS: 61 18:42:12 -36.240880 0.1832 BFGS: 62 18:42:12 -36.250645 0.1751 BFGS: 63 18:42:12 -36.257100 0.1438 BFGS: 64 18:42:12 -36.262869 0.1345 BFGS: 65 18:42:12 -36.266731 0.1135 BFGS: 66 18:42:12 -36.269643 0.0817 BFGS: 67 18:42:12 -36.271072 0.0477 BFGS: 68 18:42:12 -36.271373 0.0216 BFGS: 69 18:42:12 -36.271451 0.0144 BFGS: 70 18:42:12 -36.271495 0.0076 BFGS: 71 18:42:12 -36.271513 0.0086 BFGS: 72 18:42:12 -36.271520 0.0095 BFGS: 73 18:42:12 -36.271526 0.0087 BFGS: 74 18:42:12 -36.271536 0.0064 BFGS: 75 18:42:12 -36.271546 0.0040 BFGS: 76 18:42:12 -36.271551 0.0031 BFGS: 77 18:42:12 -36.271553 0.0026 BFGS: 78 18:42:12 -36.271554 0.0019 BFGS: 79 18:42:12 -36.271555 0.0014 BFGS: 80 18:42:12 -36.271555 0.0009 BFGS: 81 18:42:12 -36.271555 0.0003 BFGS: 82 18:42:12 -36.271555 0.0001 BFGS: 83 18:42:12 -36.271555 0.0000 BFGS: 84 18:42:12 -36.271555 0.0000 BFGS: 85 18:42:12 -36.271555 0.0000 BFGS: 86 18:42:12 -36.271555 0.0000 BFGS: 87 18:42:12 -36.271555 0.0000 Minimization converged after 87 steps. Maximum force component: 5.767976809050609e-09 eV/Angstrom Maximum stress component: 1.3434599800875153e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33069162 0.25 0.93466824] [0.16930838 0.75 0.43466824] [0.66930838 0.75 0.06533176] [0.83069162 0.25 0.56533176] [0.4555382 0.25 0.2904104 ] [0.0444618 0.75 0.7904104 ] [0.5444618 0.75 0.7095896 ] [0.9555382 0.25 0.2095896 ] [0.81061091 0.25 0.89323631] [0.68938909 0.75 0.39323631] [0.18938909 0.75 0.10676369] [0.31061091 0.25 0.60676369]] cellpar = Cell([[5.96491808987585, 2.1556617198830935e-36, 0.0], [2.451905302707508e-36, 4.5841752322356895, 0.0], [0.0, 0.0, 8.63854702229931]]) forces = [[ 1.35611037e-09 1.80813831e-30 -7.37329163e-11] [-1.35611037e-09 -1.80813831e-30 -7.37329163e-11] [-1.35611037e-09 -1.80813831e-30 7.37329163e-11] [ 1.35611037e-09 1.80813831e-30 7.37329163e-11] [-1.55987681e-09 -1.80813831e-30 4.59545621e-09] [ 1.55987681e-09 -2.71220747e-30 4.59545621e-09] [ 1.55987681e-09 1.80813831e-30 -4.59545621e-09] [-1.55987681e-09 2.71220747e-30 -4.59545621e-09] [-2.11439650e-09 1.80813831e-30 5.76797681e-09] [ 2.11439650e-09 7.64121739e-46 5.76797681e-09] [ 2.11439650e-09 1.80813831e-30 -5.76797681e-09] [-2.11439650e-09 -7.64121739e-46 -5.76797681e-09]] stress = [ 1.17812979e-10 -1.27616346e-10 -1.34345998e-10 0.00000000e+00 0.00000000e+00 3.60615801e-33] energy per atom = -3.022629612297026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0