element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:42:53 -240.613059 0.4446 BFGS: 1 17:42:53 -240.647217 0.3577 BFGS: 2 17:42:53 -240.735970 0.2885 BFGS: 3 17:42:53 -240.743246 0.2800 BFGS: 4 17:42:53 -240.769461 0.2266 BFGS: 5 17:42:53 -240.779003 0.1951 BFGS: 6 17:42:53 -240.788288 0.1580 BFGS: 7 17:42:53 -240.795203 0.1501 BFGS: 8 17:42:54 -240.802884 0.1031 BFGS: 9 17:42:54 -240.808075 0.0891 BFGS: 10 17:42:54 -240.811331 0.0959 BFGS: 11 17:42:54 -240.813346 0.0981 BFGS: 12 17:42:54 -240.814784 0.0970 BFGS: 13 17:42:54 -240.815790 0.0938 BFGS: 14 17:42:54 -240.816672 0.0887 BFGS: 15 17:42:54 -240.817630 0.0813 BFGS: 16 17:42:54 -240.818672 0.0712 BFGS: 17 17:42:54 -240.819684 0.0595 BFGS: 18 17:42:54 -240.820531 0.0488 BFGS: 19 17:42:55 -240.821108 0.0385 BFGS: 20 17:42:55 -240.821421 0.0327 BFGS: 21 17:42:55 -240.821604 0.0287 BFGS: 22 17:42:55 -240.821780 0.0300 BFGS: 23 17:42:55 -240.821987 0.0272 BFGS: 24 17:42:55 -240.822172 0.0187 BFGS: 25 17:42:55 -240.822284 0.0155 BFGS: 26 17:42:55 -240.822340 0.0104 BFGS: 27 17:42:55 -240.822373 0.0089 BFGS: 28 17:42:55 -240.822393 0.0040 BFGS: 29 17:42:55 -240.822400 0.0034 BFGS: 30 17:42:55 -240.822404 0.0025 BFGS: 31 17:42:56 -240.822407 0.0028 BFGS: 32 17:42:56 -240.822410 0.0024 BFGS: 33 17:42:56 -240.822412 0.0016 BFGS: 34 17:42:56 -240.822413 0.0015 BFGS: 35 17:42:56 -240.822414 0.0013 BFGS: 36 17:42:56 -240.822415 0.0009 BFGS: 37 17:42:56 -240.822416 0.0005 BFGS: 38 17:42:56 -240.822416 0.0002 BFGS: 39 17:42:56 -240.822416 0.0001 BFGS: 40 17:42:56 -240.822416 0.0001 BFGS: 41 17:42:56 -240.822416 0.0001 BFGS: 42 17:42:56 -240.822416 0.0000 BFGS: 43 17:42:57 -240.822416 0.0000 BFGS: 44 17:42:57 -240.822416 0.0000 BFGS: 45 17:42:57 -240.822416 0.0000 BFGS: 46 17:42:57 -240.822416 0.0000 BFGS: 47 17:42:57 -240.822416 0.0000 BFGS: 48 17:42:57 -240.822416 0.0000 BFGS: 49 17:42:57 -240.822416 0.0000 BFGS: 50 17:42:57 -240.822416 0.0000 BFGS: 51 17:42:57 -240.822416 0.0000 BFGS: 52 17:42:57 -240.822416 0.0000 BFGS: 53 17:42:57 -240.822416 0.0000 BFGS: 54 17:42:57 -240.822416 0.0000 BFGS: 55 17:42:58 -240.822416 0.0000 BFGS: 56 17:42:58 -240.822416 0.0000 BFGS: 57 17:42:58 -240.822416 0.0000 BFGS: 58 17:42:58 -240.822416 0.0000 BFGS: 59 17:42:58 -240.822416 0.0000 BFGS: 60 17:42:58 -240.822416 0.0000 BFGS: 61 17:42:58 -240.822416 0.0000 BFGS: 62 17:42:58 -240.822416 0.0000 BFGS: 63 17:42:58 -240.822416 0.0000 BFGS: 64 17:42:58 -240.822416 0.0000 BFGS: 65 17:42:58 -240.822416 0.0000 BFGS: 66 17:42:58 -240.822416 0.0000 BFGS: 67 17:42:59 -240.822416 0.0000 BFGS: 68 17:42:59 -240.822416 0.0000 BFGS: 69 17:42:59 -240.822416 0.0000 BFGS: 70 17:42:59 -240.822416 0.0000 BFGS: 71 17:42:59 -240.822416 0.0000 BFGS: 72 17:42:59 -240.822416 0.0000 BFGS: 73 17:42:59 -240.822416 0.0000 BFGS: 74 17:42:59 -240.822416 0.0000 BFGS: 75 17:42:59 -240.822416 0.0000 BFGS: 76 17:42:59 -240.822416 0.0000 BFGS: 77 17:42:59 -240.822416 0.0000 BFGS: 78 17:42:59 -240.822416 0.0000 BFGS: 79 17:42:59 -240.822416 0.0000 BFGS: 80 17:43:00 -240.822416 0.0000 BFGS: 81 17:43:00 -240.822416 0.0000 BFGS: 82 17:43:00 -240.822416 0.0000 BFGS: 83 17:43:00 -240.822416 0.0000 BFGS: 84 17:43:00 -240.822416 0.0000 BFGS: 85 17:43:00 -240.822416 0.0000 BFGS: 86 17:43:00 -240.822416 0.0000 BFGS: 87 17:43:00 -240.822416 0.0000 BFGS: 88 17:43:00 -240.822416 0.0000 BFGS: 89 17:43:00 -240.822416 0.0000 BFGS: 90 17:43:00 -240.822416 0.0000 BFGS: 91 17:43:00 -240.822416 0.0000 BFGS: 92 17:43:01 -240.822416 0.0000 BFGS: 93 17:43:01 -240.822416 0.0000 BFGS: 94 17:43:01 -240.822416 0.0000 BFGS: 95 17:43:01 -240.822416 0.0000 BFGS: 96 17:43:01 -240.822416 0.0000 BFGS: 97 17:43:01 -240.822416 0.0000 BFGS: 98 17:43:01 -240.822416 0.0000 BFGS: 99 17:43:01 -240.822416 0.0000 BFGS: 100 17:43:01 -240.822416 0.0000 BFGS: 101 17:43:01 -240.822416 0.0000 BFGS: 102 17:43:01 -240.822416 0.0000 BFGS: 103 17:43:01 -240.822416 0.0000 BFGS: 104 17:43:02 -240.822416 0.0000 BFGS: 105 17:43:02 -240.822416 0.0000 BFGS: 106 17:43:02 -240.822416 0.0000 BFGS: 107 17:43:02 -240.822416 0.0000 BFGS: 108 17:43:02 -240.822416 0.0000 BFGS: 109 17:43:02 -240.822416 0.0000 BFGS: 110 17:43:02 -240.822416 0.0000 BFGS: 111 17:43:02 -240.822416 0.0000 BFGS: 112 17:43:02 -240.822416 0.0000 BFGS: 113 17:43:02 -240.822416 0.0000 BFGS: 114 17:43:02 -240.822416 0.0000 BFGS: 115 17:43:02 -240.822416 0.0000 BFGS: 116 17:43:02 -240.822416 0.0000 BFGS: 117 17:43:03 -240.822416 0.0000 BFGS: 118 17:43:03 -240.822416 0.0000 BFGS: 119 17:43:03 -240.822416 0.0000 BFGS: 120 17:43:03 -240.822416 0.0000 BFGS: 121 17:43:03 -240.822416 0.0000 BFGS: 122 17:43:03 -240.822416 0.0000 BFGS: 123 17:43:03 -240.822416 0.0000 BFGS: 124 17:43:03 -240.822416 0.0000 BFGS: 125 17:43:03 -240.822416 0.0000 BFGS: 126 17:43:03 -240.822416 0.0000 BFGS: 127 17:43:03 -240.822416 0.0000 Minimization converged after 127 steps. Maximum force component: 9.455743500787626e-09 eV/Angstrom Maximum stress component: 2.3801811266054323e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 5.00000000e-01 7.49999999e-01] [5.00000000e-01 7.70553775e-33 2.50000001e-01] [8.17338465e-01 3.17338465e-01 1.17763386e-03] [1.82661535e-01 6.82661535e-01 1.17763386e-03] [3.17338465e-01 1.82661535e-01 9.98822366e-01] [6.82661535e-01 8.17338465e-01 9.98822366e-01] [6.01656609e-01 1.01656609e-01 7.50000000e-01] [3.98343391e-01 8.98343391e-01 7.50000000e-01] [1.01656609e-01 3.98343391e-01 2.50000000e-01] [8.98343391e-01 6.01656609e-01 2.50000000e-01] [1.82661536e-01 6.82661536e-01 4.98822367e-01] [8.17338464e-01 3.17338464e-01 4.98822367e-01] [6.82661536e-01 8.17338464e-01 5.01177633e-01] [3.17338464e-01 1.82661536e-01 5.01177633e-01] [3.67411649e-02 1.31257446e-01 2.50000000e-01] [9.63258835e-01 8.68742554e-01 2.50000000e-01] [1.31257446e-01 9.63258835e-01 7.50000000e-01] [8.68742554e-01 3.67411649e-02 7.50000000e-01] [4.63258835e-01 6.31257446e-01 7.50000000e-01] [5.36741165e-01 3.68742554e-01 7.50000000e-01] [3.68742554e-01 4.63258835e-01 2.50000000e-01] [6.31257446e-01 5.36741165e-01 2.50000000e-01] [7.63071629e-01 6.59063774e-02 2.50000000e-01] [2.36928371e-01 9.34093623e-01 2.50000000e-01] [6.59063774e-02 2.36928371e-01 7.50000000e-01] [9.34093623e-01 7.63071629e-01 7.50000000e-01] [7.36928371e-01 5.65906377e-01 7.50000000e-01] [2.63071629e-01 4.34093623e-01 7.50000000e-01] [4.34093623e-01 7.36928371e-01 2.50000000e-01] [5.65906377e-01 2.63071629e-01 2.50000000e-01]] cellpar = Cell([[10.26554622002537, 1.781272202385274e-36, 1.817456923184849e-39], [1.2448182922022376e-36, 10.265546220025422, 1.4456328764699025e-19], [1.1259148502263211e-37, 7.540433685755427e-20, 5.399261649754878]]) forces = [[ 1.97181813e-46 1.32055847e-28 9.45574350e-09] [-1.97181813e-46 -1.32055847e-28 -9.45574350e-09] [-4.65822469e-09 -4.65822469e-09 -7.09015939e-09] [ 4.65822469e-09 4.65822469e-09 -7.09015939e-09] [-4.65822469e-09 4.65822469e-09 7.09015939e-09] [ 4.65822469e-09 -4.65822469e-09 7.09015939e-09] [-7.96846935e-11 -7.96846935e-11 -2.10850370e-09] [ 7.96846935e-11 7.96846935e-11 -2.10850370e-09] [-7.96846935e-11 7.96846935e-11 2.10850370e-09] [ 7.96846935e-11 -7.96846935e-11 2.10850370e-09] [-4.67288324e-09 -4.67288324e-09 -6.94614789e-09] [ 4.67288324e-09 4.67288324e-09 -6.94614789e-09] [-4.67288324e-09 4.67288324e-09 6.94614789e-09] [ 4.67288324e-09 -4.67288324e-09 6.94614789e-09] [-1.91037643e-10 -1.96390399e-10 -1.62041355e-10] [ 1.91037643e-10 1.96390399e-10 -1.62041355e-10] [-1.96390399e-10 1.91037643e-10 1.62041355e-10] [ 1.96390399e-10 -1.91037643e-10 1.62041355e-10] [ 1.91037643e-10 -1.96390399e-10 1.62041355e-10] [-1.91037643e-10 1.96390399e-10 1.62041355e-10] [ 1.96390399e-10 1.91037643e-10 -1.62041355e-10] [-1.96390399e-10 -1.91037643e-10 -1.62041355e-10] [ 7.52701462e-11 6.66344191e-11 9.93016377e-10] [-7.52701462e-11 -6.66344191e-11 9.93016377e-10] [ 6.66344191e-11 -7.52701462e-11 -9.93016377e-10] [-6.66344191e-11 7.52701462e-11 -9.93016377e-10] [-7.52701462e-11 6.66344191e-11 -9.93016377e-10] [ 7.52701462e-11 -6.66344191e-11 -9.93016377e-10] [-6.66344191e-11 -7.52701462e-11 9.93016377e-10] [ 6.66344191e-11 7.52701462e-11 9.93016377e-10]] stress = [ 2.14743404e-11 2.14743404e-11 2.38018113e-11 1.46161779e-28 -8.33940932e-35 -5.63640964e-52] energy per atom = -8.027413865945407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.