element(s): ['Ca', 'Zn'] AFLOW prototype label: A3B_oC16_63_cf_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0607', '3.2916246', '2.4897924', '0.43210679', '0.75248635', '0.85899044', '0.93985616'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Zn'] representative atom coordinates = [[0. 0.43210679 0.25 ] [0. 0.85899044 0.93985616] [0. 0.75248635 0.25 ]] spacegroup = 63 cell = [[4.0607, 0, 0], [0, 13.3663, 0], [0, 0, 10.1103]] ========================================= Step Time Energy fmax BFGS: 0 03:33:19 -13.412164 1.1586 BFGS: 1 03:33:19 -13.468602 1.1598 BFGS: 2 03:33:19 -13.638835 1.1635 BFGS: 3 03:33:19 -13.808658 1.1662 BFGS: 4 03:33:19 -13.977855 1.1678 BFGS: 5 03:33:19 -14.146132 1.1678 BFGS: 6 03:33:19 -14.313260 1.1672 BFGS: 7 03:33:19 -14.479093 1.1648 BFGS: 8 03:33:19 -14.643320 1.1615 BFGS: 9 03:33:19 -14.805749 1.1564 BFGS: 10 03:33:19 -14.966075 1.1498 BFGS: 11 03:33:19 -15.124101 1.1417 BFGS: 12 03:33:19 -15.279665 1.1329 BFGS: 13 03:33:19 -15.432451 1.1214 BFGS: 14 03:33:19 -15.582253 1.1079 BFGS: 15 03:33:19 -15.728873 1.0924 BFGS: 16 03:33:19 -15.872104 1.0749 BFGS: 17 03:33:19 -16.011841 1.0558 BFGS: 18 03:33:19 -16.147937 1.0350 BFGS: 19 03:33:19 -16.280286 1.0108 BFGS: 20 03:33:19 -16.408726 0.9841 BFGS: 21 03:33:19 -16.533203 0.9555 BFGS: 22 03:33:19 -16.653685 0.9237 BFGS: 23 03:33:19 -16.770135 0.8904 BFGS: 24 03:33:19 -16.882505 0.8532 BFGS: 25 03:33:19 -16.990811 0.8133 BFGS: 26 03:33:19 -17.095162 0.7716 BFGS: 27 03:33:19 -17.195489 0.7255 BFGS: 28 03:33:19 -17.291876 0.6766 BFGS: 29 03:33:19 -17.384360 0.6243 BFGS: 30 03:33:19 -17.472996 0.5691 BFGS: 31 03:33:19 -17.557852 0.5235 BFGS: 32 03:33:19 -17.638999 0.5436 BFGS: 33 03:33:19 -17.716337 0.5603 BFGS: 34 03:33:19 -17.789869 0.5731 BFGS: 35 03:33:19 -17.859523 0.5810 BFGS: 36 03:33:19 -17.925231 0.5826 BFGS: 37 03:33:19 -17.986856 0.5764 BFGS: 38 03:33:19 -18.044161 0.5597 BFGS: 39 03:33:19 -18.097089 0.5289 BFGS: 40 03:33:19 -18.145734 0.4749 BFGS: 41 03:33:19 -18.191330 0.3761 BFGS: 42 03:33:19 -18.227342 0.3330 BFGS: 43 03:33:19 -18.271488 0.2552 BFGS: 44 03:33:19 -18.298648 0.1395 BFGS: 45 03:33:19 -18.308462 0.1024 BFGS: 46 03:33:19 -18.310486 0.1175 BFGS: 47 03:33:19 -18.315592 0.1425 BFGS: 48 03:33:19 -18.321207 0.1462 BFGS: 49 03:33:19 -18.325715 0.1236 BFGS: 50 03:33:19 -18.327500 0.0978 BFGS: 51 03:33:19 -18.328298 0.0832 BFGS: 52 03:33:19 -18.329300 0.0850 BFGS: 53 03:33:19 -18.331652 0.1073 BFGS: 54 03:33:19 -18.335114 0.1214 BFGS: 55 03:33:19 -18.339019 0.1161 BFGS: 56 03:33:19 -18.341192 0.0947 BFGS: 57 03:33:19 -18.342220 0.0775 BFGS: 58 03:33:19 -18.343305 0.0769 BFGS: 59 03:33:19 -18.345655 0.0849 BFGS: 60 03:33:20 -18.349268 0.0812 BFGS: 61 03:33:20 -18.352603 0.0923 BFGS: 62 03:33:20 -18.355417 0.0952 BFGS: 63 03:33:20 -18.357381 0.0799 BFGS: 64 03:33:20 -18.358850 0.0544 BFGS: 65 03:33:20 -18.360220 0.0343 BFGS: 66 03:33:20 -18.360874 0.0186 BFGS: 67 03:33:20 -18.361018 0.0097 BFGS: 68 03:33:20 -18.361030 0.0118 BFGS: 69 03:33:20 -18.361035 0.0122 BFGS: 70 03:33:20 -18.361054 0.0125 BFGS: 71 03:33:20 -18.361091 0.0128 BFGS: 72 03:33:20 -18.361168 0.0094 BFGS: 73 03:33:20 -18.361237 0.0077 BFGS: 74 03:33:20 -18.361295 0.0025 BFGS: 75 03:33:20 -18.361301 0.0005 BFGS: 76 03:33:20 -18.361301 0.0000 BFGS: 77 03:33:20 -18.361301 0.0000 BFGS: 78 03:33:20 -18.361301 0.0000 BFGS: 79 03:33:20 -18.361301 0.0000 BFGS: 80 03:33:20 -18.361301 0.0000 BFGS: 81 03:33:20 -18.361301 0.0000 Minimization converged after 81 steps. Maximum force component: 8.175338863475857e-10 eV/Angstrom Maximum stress component: 4.467136849478423e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 4.47629978e-01 2.50000000e-01] [0.00000000e+00 5.52370022e-01 7.50000000e-01] [5.00000000e-01 9.47629978e-01 2.50000000e-01] [5.00000000e-01 5.23700219e-02 7.50000000e-01] [6.67460386e-37 8.62739101e-01 9.46774025e-01] [1.36651224e-37 1.37260899e-01 4.46774025e-01] [5.77461633e-37 8.62739101e-01 5.53225975e-01] [0.00000000e+00 1.37260899e-01 5.32259745e-02] [5.00000000e-01 3.62739101e-01 9.46774025e-01] [5.00000000e-01 6.37260899e-01 4.46774025e-01] [5.00000000e-01 3.62739101e-01 5.53225975e-01] [5.00000000e-01 6.37260899e-01 5.32259745e-02] [8.62151660e-37 7.59024024e-01 2.50000000e-01] [0.00000000e+00 2.40975976e-01 7.50000000e-01] [5.00000000e-01 2.59024024e-01 2.50000000e-01] [5.00000000e-01 7.40975976e-01 7.50000000e-01]] cellpar = Cell([[3.495068387781999, -7.854382282995592e-37, 0.0], [-4.8625822612256864e-36, 12.139563146372447, 0.0], [0.0, 0.0, 8.933206131301295]]) forces = [[ 5.38500549e-33 3.81259880e-10 1.10110267e-31] [ 1.52716165e-46 -3.81259880e-10 -2.20220534e-31] [-1.52716165e-46 3.81259880e-10 0.00000000e+00] [-6.73125687e-33 -3.81259880e-10 -2.20220534e-31] [ 2.69250275e-33 -6.19027403e-11 -8.17533886e-10] [-2.47955518e-47 6.19027403e-11 -8.17533886e-10] [-1.07700110e-32 -6.19027403e-11 8.17533886e-10] [ 1.07700110e-32 6.19027403e-11 8.17533886e-10] [-1.07700110e-32 -6.19027403e-11 -8.17533886e-10] [ 1.07700110e-32 6.19027403e-11 -8.17533886e-10] [-1.07700110e-32 -6.19027403e-11 8.17533886e-10] [ 5.38500549e-33 6.19027403e-11 8.17533886e-10] [-3.70219128e-33 2.58788199e-11 3.61299313e-32] [ 1.03659324e-47 -2.58788199e-11 0.00000000e+00] [-1.03659324e-47 2.58788199e-11 4.81732417e-32] [ 1.03659324e-47 -2.58788199e-11 0.00000000e+00]] stress = [-2.23126910e-11 -1.45598020e-11 -4.46713685e-11 0.00000000e+00 0.00000000e+00 6.14206091e-47] energy per atom = -1.1475813301515676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0