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 15:18:00 -28.025153 2.880160 BFGS: 1 15:18:00 -28.367535 2.874065 BFGS: 2 15:18:00 -28.780052 2.861970 BFGS: 3 15:18:00 -29.187950 2.843622 BFGS: 4 15:18:00 -29.590351 2.821787 BFGS: 5 15:18:01 -29.986797 2.794726 BFGS: 6 15:18:01 -30.375849 2.757223 BFGS: 7 15:18:01 -30.756391 2.711828 BFGS: 8 15:18:01 -31.127194 2.658519 BFGS: 9 15:18:01 -31.487082 2.597563 BFGS: 10 15:18:01 -31.834804 2.528701 BFGS: 11 15:18:01 -32.168978 2.450132 BFGS: 12 15:18:01 -32.488247 2.361687 BFGS: 13 15:18:01 -32.791176 2.264325 BFGS: 14 15:18:01 -33.076537 2.158586 BFGS: 15 15:18:01 -33.343580 2.046570 BFGS: 16 15:18:01 -33.591516 1.919570 BFGS: 17 15:18:01 -33.818236 1.784097 BFGS: 18 15:18:01 -34.022913 1.637277 BFGS: 19 15:18:01 -34.205022 1.481692 BFGS: 20 15:18:01 -34.364536 1.318255 BFGS: 21 15:18:01 -34.501287 1.149550 BFGS: 22 15:18:01 -34.615951 0.977759 BFGS: 23 15:18:01 -34.710086 0.804050 BFGS: 24 15:18:01 -34.786285 0.635129 BFGS: 25 15:18:01 -34.848465 0.758857 BFGS: 26 15:18:01 -34.901747 0.953614 BFGS: 27 15:18:01 -34.951850 1.116279 BFGS: 28 15:18:01 -35.003837 1.237159 BFGS: 29 15:18:01 -35.061057 1.308061 BFGS: 30 15:18:01 -35.124337 1.330734 BFGS: 31 15:18:01 -35.194164 1.294985 BFGS: 32 15:18:01 -35.267589 1.208035 BFGS: 33 15:18:01 -35.338744 1.067232 BFGS: 34 15:18:01 -35.400146 0.911596 BFGS: 35 15:18:01 -35.453807 0.749500 BFGS: 36 15:18:01 -35.500771 0.663426 BFGS: 37 15:18:01 -35.541934 0.577413 BFGS: 38 15:18:01 -35.578409 0.548853 BFGS: 39 15:18:01 -35.611443 0.601647 BFGS: 40 15:18:01 -35.642216 0.636450 BFGS: 41 15:18:01 -35.669893 0.653403 BFGS: 42 15:18:01 -35.695426 0.655617 BFGS: 43 15:18:01 -35.720129 0.644484 BFGS: 44 15:18:01 -35.744439 0.619688 BFGS: 45 15:18:01 -35.769080 0.584484 BFGS: 46 15:18:01 -35.794445 0.649742 BFGS: 47 15:18:01 -35.821122 0.707054 BFGS: 48 15:18:01 -35.850128 0.756872 BFGS: 49 15:18:01 -35.882432 0.798844 BFGS: 50 15:18:01 -35.919274 0.828149 BFGS: 51 15:18:01 -35.963345 0.832029 BFGS: 52 15:18:01 -36.008605 0.800401 BFGS: 53 15:18:01 -36.045557 0.729135 BFGS: 54 15:18:01 -36.074849 0.632725 BFGS: 55 15:18:01 -36.100915 0.515734 BFGS: 56 15:18:01 -36.126285 0.400245 BFGS: 57 15:18:01 -36.152621 0.410507 BFGS: 58 15:18:01 -36.180852 0.376981 BFGS: 59 15:18:01 -36.211399 0.283743 BFGS: 60 15:18:01 -36.231798 0.231361 BFGS: 61 15:18:01 -36.240880 0.183160 BFGS: 62 15:18:01 -36.250645 0.175056 BFGS: 63 15:18:01 -36.257100 0.143803 BFGS: 64 15:18:01 -36.262869 0.134471 BFGS: 65 15:18:01 -36.266731 0.113472 BFGS: 66 15:18:01 -36.269643 0.081740 BFGS: 67 15:18:01 -36.271072 0.047685 BFGS: 68 15:18:01 -36.271373 0.021648 BFGS: 69 15:18:01 -36.271451 0.014374 BFGS: 70 15:18:01 -36.271495 0.007567 BFGS: 71 15:18:01 -36.271513 0.008621 BFGS: 72 15:18:01 -36.271520 0.009472 BFGS: 73 15:18:01 -36.271526 0.008740 BFGS: 74 15:18:01 -36.271536 0.006424 BFGS: 75 15:18:01 -36.271546 0.004029 BFGS: 76 15:18:01 -36.271551 0.003060 BFGS: 77 15:18:01 -36.271553 0.002611 BFGS: 78 15:18:01 -36.271554 0.001918 BFGS: 79 15:18:01 -36.271555 0.001383 BFGS: 80 15:18:01 -36.271555 0.000851 BFGS: 81 15:18:02 -36.271555 0.000349 BFGS: 82 15:18:02 -36.271555 0.000138 BFGS: 83 15:18:02 -36.271555 0.000043 BFGS: 84 15:18:02 -36.271555 0.000010 BFGS: 85 15:18:02 -36.271555 0.000001 BFGS: 86 15:18:02 -36.271555 0.000000 BFGS: 87 15:18:02 -36.271555 0.000000 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, -1.1172287510010616e-35, 0.0], [-7.192224165438577e-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 -3.96026319e-45 5.76797681e-09] [ 2.11439650e-09 1.80813831e-30 -5.76797681e-09] [-2.11439650e-09 3.96026319e-45 -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