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 15:25:17 -13.412164 1.158624 BFGS: 1 15:25:17 -13.468602 1.159841 BFGS: 2 15:25:17 -13.638835 1.163545 BFGS: 3 15:25:17 -13.808658 1.166242 BFGS: 4 15:25:17 -13.977855 1.167761 BFGS: 5 15:25:17 -14.146132 1.167814 BFGS: 6 15:25:17 -14.313260 1.167162 BFGS: 7 15:25:17 -14.479093 1.164835 BFGS: 8 15:25:17 -14.643320 1.161537 BFGS: 9 15:25:18 -14.805749 1.156431 BFGS: 10 15:25:18 -14.966075 1.149820 BFGS: 11 15:25:18 -15.124101 1.141678 BFGS: 12 15:25:18 -15.279665 1.132941 BFGS: 13 15:25:18 -15.432451 1.121392 BFGS: 14 15:25:18 -15.582253 1.107881 BFGS: 15 15:25:18 -15.728873 1.092405 BFGS: 16 15:25:18 -15.872104 1.074873 BFGS: 17 15:25:18 -16.011841 1.055792 BFGS: 18 15:25:18 -16.147937 1.034992 BFGS: 19 15:25:18 -16.280286 1.010768 BFGS: 20 15:25:18 -16.408726 0.984112 BFGS: 21 15:25:18 -16.533203 0.955487 BFGS: 22 15:25:18 -16.653685 0.923712 BFGS: 23 15:25:18 -16.770135 0.890369 BFGS: 24 15:25:18 -16.882505 0.853243 BFGS: 25 15:25:18 -16.990811 0.813289 BFGS: 26 15:25:18 -17.095162 0.771601 BFGS: 27 15:25:18 -17.195489 0.725453 BFGS: 28 15:25:18 -17.291876 0.676580 BFGS: 29 15:25:18 -17.384360 0.624270 BFGS: 30 15:25:18 -17.472996 0.569082 BFGS: 31 15:25:18 -17.557852 0.523536 BFGS: 32 15:25:18 -17.638999 0.543625 BFGS: 33 15:25:18 -17.716337 0.560346 BFGS: 34 15:25:18 -17.789869 0.573117 BFGS: 35 15:25:18 -17.859523 0.580982 BFGS: 36 15:25:18 -17.925231 0.582649 BFGS: 37 15:25:18 -17.986856 0.576420 BFGS: 38 15:25:18 -18.044161 0.559742 BFGS: 39 15:25:18 -18.097089 0.528883 BFGS: 40 15:25:18 -18.145734 0.474891 BFGS: 41 15:25:18 -18.191330 0.376080 BFGS: 42 15:25:18 -18.227342 0.332991 BFGS: 43 15:25:18 -18.271488 0.255171 BFGS: 44 15:25:18 -18.298648 0.139472 BFGS: 45 15:25:18 -18.308462 0.102384 BFGS: 46 15:25:18 -18.310486 0.117547 BFGS: 47 15:25:18 -18.315592 0.142470 BFGS: 48 15:25:18 -18.321207 0.146203 BFGS: 49 15:25:18 -18.325715 0.123625 BFGS: 50 15:25:18 -18.327500 0.097845 BFGS: 51 15:25:18 -18.328298 0.083209 BFGS: 52 15:25:18 -18.329300 0.084998 BFGS: 53 15:25:18 -18.331652 0.107269 BFGS: 54 15:25:18 -18.335114 0.121421 BFGS: 55 15:25:18 -18.339019 0.116109 BFGS: 56 15:25:18 -18.341192 0.094707 BFGS: 57 15:25:18 -18.342220 0.077527 BFGS: 58 15:25:18 -18.343305 0.076933 BFGS: 59 15:25:18 -18.345655 0.084949 BFGS: 60 15:25:18 -18.349268 0.081180 BFGS: 61 15:25:18 -18.352603 0.092289 BFGS: 62 15:25:18 -18.355417 0.095179 BFGS: 63 15:25:18 -18.357381 0.079930 BFGS: 64 15:25:18 -18.358850 0.054372 BFGS: 65 15:25:18 -18.360220 0.034268 BFGS: 66 15:25:18 -18.360874 0.018581 BFGS: 67 15:25:18 -18.361018 0.009701 BFGS: 68 15:25:18 -18.361030 0.011815 BFGS: 69 15:25:18 -18.361035 0.012152 BFGS: 70 15:25:18 -18.361054 0.012509 BFGS: 71 15:25:18 -18.361091 0.012835 BFGS: 72 15:25:18 -18.361168 0.009396 BFGS: 73 15:25:18 -18.361237 0.007676 BFGS: 74 15:25:18 -18.361295 0.002531 BFGS: 75 15:25:18 -18.361301 0.000455 BFGS: 76 15:25:18 -18.361301 0.000045 BFGS: 77 15:25:18 -18.361301 0.000006 BFGS: 78 15:25:19 -18.361301 0.000001 BFGS: 79 15:25:19 -18.361301 0.000000 BFGS: 80 15:25:19 -18.361301 0.000000 BFGS: 81 15:25:19 -18.361301 0.000000 Minimization converged after 81 steps. Maximum force component: 8.175296556115613e-10 eV/Angstrom Maximum stress component: 4.467129790185865e-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] [0.00000000e+00 8.62739101e-01 9.46774025e-01] [0.00000000e+00 1.37260899e-01 4.46774025e-01] [1.79613701e-35 8.62739101e-01 5.53225975e-01] [1.57062575e-35 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] [0.00000000e+00 7.59024024e-01 2.50000000e-01] [8.86212538e-37 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([[3.4950683877819997, -2.120750312304269e-37, 0.0], [-2.0527997472687803e-36, 12.139563146372446, 0.0], [0.0, 0.0, 8.933206131301295]]) forces = [[-2.69250275e-33 3.81253836e-10 0.00000000e+00] [ 6.44700117e-47 -3.81253836e-10 0.00000000e+00] [-6.44700117e-47 3.81253836e-10 0.00000000e+00] [ 6.44700117e-47 -3.81253836e-10 0.00000000e+00] [ 8.07750824e-33 -6.19112953e-11 -8.17529656e-10] [-1.04691981e-47 6.19112953e-11 -8.17529656e-10] [-2.69250275e-33 -6.19112953e-11 8.17529656e-10] [ 1.07700110e-32 6.19112953e-11 8.17529656e-10] [ 1.34625137e-33 -6.19112953e-11 -8.17529656e-10] [-1.04691981e-47 6.19112953e-11 -8.17529656e-10] [ 1.04691981e-47 -6.19112953e-11 8.17529656e-10] [-1.07700110e-32 6.19112953e-11 8.17529656e-10] [-4.37642212e-48 2.58806797e-11 -4.40441067e-31] [-2.15400220e-32 -2.58806797e-11 -1.10110267e-31] [ 5.38500549e-33 2.58806797e-11 -2.20220534e-31] [-5.38500549e-33 -2.58806797e-11 -3.30330800e-31]] stress = [-2.23125747e-11 -1.45597464e-11 -4.46712979e-11 0.00000000e+00 0.00000000e+00 -1.45255213e-34] energy per atom = -1.1475813301515667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0