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 15:03:51 -240.613059 0.444631 BFGS: 1 15:03:52 -240.647217 0.357713 BFGS: 2 15:03:53 -240.735970 0.288495 BFGS: 3 15:03:54 -240.743246 0.279967 BFGS: 4 15:03:54 -240.769461 0.226556 BFGS: 5 15:03:55 -240.779003 0.195070 BFGS: 6 15:03:56 -240.788288 0.157981 BFGS: 7 15:03:57 -240.795203 0.150127 BFGS: 8 15:03:57 -240.802884 0.103099 BFGS: 9 15:03:58 -240.808075 0.089065 BFGS: 10 15:03:59 -240.811331 0.095855 BFGS: 11 15:04:00 -240.813346 0.098069 BFGS: 12 15:04:01 -240.814784 0.097037 BFGS: 13 15:04:01 -240.815790 0.093788 BFGS: 14 15:04:02 -240.816672 0.088749 BFGS: 15 15:04:03 -240.817630 0.081311 BFGS: 16 15:04:03 -240.818672 0.071214 BFGS: 17 15:04:04 -240.819684 0.059453 BFGS: 18 15:04:05 -240.820531 0.048781 BFGS: 19 15:04:05 -240.821108 0.038546 BFGS: 20 15:04:06 -240.821421 0.032693 BFGS: 21 15:04:07 -240.821604 0.028723 BFGS: 22 15:04:09 -240.821780 0.030034 BFGS: 23 15:04:10 -240.821987 0.027217 BFGS: 24 15:04:11 -240.822172 0.018704 BFGS: 25 15:04:12 -240.822284 0.015457 BFGS: 26 15:04:13 -240.822340 0.010433 BFGS: 27 15:04:14 -240.822373 0.008864 BFGS: 28 15:04:15 -240.822393 0.004041 BFGS: 29 15:04:16 -240.822400 0.003444 BFGS: 30 15:04:17 -240.822404 0.002476 BFGS: 31 15:04:18 -240.822407 0.002779 BFGS: 32 15:04:19 -240.822410 0.002396 BFGS: 33 15:04:20 -240.822412 0.001553 BFGS: 34 15:04:21 -240.822413 0.001543 BFGS: 35 15:04:22 -240.822414 0.001290 BFGS: 36 15:04:23 -240.822415 0.000945 BFGS: 37 15:04:24 -240.822416 0.000490 BFGS: 38 15:04:25 -240.822416 0.000157 BFGS: 39 15:04:26 -240.822416 0.000135 BFGS: 40 15:04:27 -240.822416 0.000122 BFGS: 41 15:04:28 -240.822416 0.000068 BFGS: 42 15:04:28 -240.822416 0.000036 BFGS: 43 15:04:29 -240.822416 0.000033 BFGS: 44 15:04:30 -240.822416 0.000030 BFGS: 45 15:04:31 -240.822416 0.000022 BFGS: 46 15:04:32 -240.822416 0.000016 BFGS: 47 15:04:32 -240.822416 0.000017 BFGS: 48 15:04:33 -240.822416 0.000020 BFGS: 49 15:04:34 -240.822416 0.000019 BFGS: 50 15:04:34 -240.822416 0.000012 BFGS: 51 15:04:35 -240.822416 0.000007 BFGS: 52 15:04:36 -240.822416 0.000002 BFGS: 53 15:04:36 -240.822416 0.000001 BFGS: 54 15:04:37 -240.822416 0.000001 BFGS: 55 15:04:38 -240.822416 0.000000 BFGS: 56 15:04:38 -240.822416 0.000000 BFGS: 57 15:04:39 -240.822416 0.000000 BFGS: 58 15:04:40 -240.822416 0.000000 BFGS: 59 15:04:41 -240.822416 0.000000 BFGS: 60 15:04:42 -240.822416 0.000000 BFGS: 61 15:04:43 -240.822416 0.000000 BFGS: 62 15:04:44 -240.822416 0.000000 BFGS: 63 15:04:45 -240.822416 0.000000 BFGS: 64 15:04:46 -240.822416 0.000000 BFGS: 65 15:04:47 -240.822416 0.000000 BFGS: 66 15:04:48 -240.822416 0.000000 BFGS: 67 15:04:49 -240.822416 0.000000 BFGS: 68 15:04:50 -240.822416 0.000000 BFGS: 69 15:04:51 -240.822416 0.000000 BFGS: 70 15:04:52 -240.822416 0.000000 BFGS: 71 15:04:53 -240.822416 0.000000 BFGS: 72 15:04:54 -240.822416 0.000000 BFGS: 73 15:04:55 -240.822416 0.000000 BFGS: 74 15:04:56 -240.822416 0.000000 BFGS: 75 15:04:57 -240.822416 0.000000 BFGS: 76 15:04:58 -240.822416 0.000000 BFGS: 77 15:04:59 -240.822416 0.000000 BFGS: 78 15:05:00 -240.822416 0.000000 BFGS: 79 15:05:01 -240.822416 0.000000 BFGS: 80 15:05:02 -240.822416 0.000000 BFGS: 81 15:05:03 -240.822416 0.000000 BFGS: 82 15:05:04 -240.822416 0.000000 BFGS: 83 15:05:05 -240.822416 0.000000 BFGS: 84 15:05:06 -240.822416 0.000000 BFGS: 85 15:05:07 -240.822416 0.000000 BFGS: 86 15:05:09 -240.822416 0.000000 BFGS: 87 15:05:10 -240.822416 0.000000 BFGS: 88 15:05:11 -240.822416 0.000000 BFGS: 89 15:05:12 -240.822416 0.000000 BFGS: 90 15:05:13 -240.822416 0.000000 BFGS: 91 15:05:15 -240.822416 0.000000 BFGS: 92 15:05:16 -240.822416 0.000000 BFGS: 93 15:05:17 -240.822416 0.000000 BFGS: 94 15:05:18 -240.822416 0.000000 BFGS: 95 15:05:19 -240.822416 0.000000 BFGS: 96 15:05:20 -240.822416 0.000000 BFGS: 97 15:05:21 -240.822416 0.000000 BFGS: 98 15:05:22 -240.822416 0.000000 BFGS: 99 15:05:23 -240.822416 0.000000 BFGS: 100 15:05:24 -240.822416 0.000000 BFGS: 101 15:05:25 -240.822416 0.000000 BFGS: 102 15:05:26 -240.822416 0.000000 BFGS: 103 15:05:27 -240.822416 0.000000 BFGS: 104 15:05:28 -240.822416 0.000000 BFGS: 105 15:05:29 -240.822416 0.000000 BFGS: 106 15:05:30 -240.822416 0.000000 BFGS: 107 15:05:32 -240.822416 0.000000 BFGS: 108 15:05:33 -240.822416 0.000000 BFGS: 109 15:05:34 -240.822416 0.000000 BFGS: 110 15:05:35 -240.822416 0.000000 BFGS: 111 15:05:36 -240.822416 0.000000 BFGS: 112 15:05:37 -240.822416 0.000000 BFGS: 113 15:05:39 -240.822416 0.000000 BFGS: 114 15:05:40 -240.822416 0.000000 BFGS: 115 15:05:41 -240.822416 0.000000 BFGS: 116 15:05:42 -240.822416 0.000000 BFGS: 117 15:05:43 -240.822416 0.000000 BFGS: 118 15:05:44 -240.822416 0.000000 BFGS: 119 15:05:45 -240.822416 0.000000 BFGS: 120 15:05:46 -240.822416 0.000000 BFGS: 121 15:05:47 -240.822416 0.000000 BFGS: 122 15:05:48 -240.822416 0.000000 BFGS: 123 15:05:50 -240.822416 0.000000 BFGS: 124 15:05:51 -240.822416 0.000000 BFGS: 125 15:05:52 -240.822416 0.000000 BFGS: 126 15:05:53 -240.822416 0.000000 BFGS: 127 15:05:55 -240.822416 0.000000 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.