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: EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_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 17:56:18 -241.195603 1.220708 BFGS: 1 17:56:18 -241.260410 1.187642 BFGS: 2 17:56:18 -241.429556 1.091792 BFGS: 3 17:56:19 -241.577137 0.994266 BFGS: 4 17:56:19 -241.705147 0.895234 BFGS: 5 17:56:19 -241.815279 0.794848 BFGS: 6 17:56:19 -241.908982 0.693254 BFGS: 7 17:56:19 -241.987522 0.590594 BFGS: 8 17:56:19 -242.052018 0.487029 BFGS: 9 17:56:19 -242.103497 0.382757 BFGS: 10 17:56:19 -242.142949 0.278062 BFGS: 11 17:56:19 -242.171426 0.187545 BFGS: 12 17:56:19 -242.190287 0.165099 BFGS: 13 17:56:19 -242.200477 0.161959 BFGS: 14 17:56:19 -242.207936 0.177417 BFGS: 15 17:56:19 -242.213768 0.152726 BFGS: 16 17:56:20 -242.215189 0.124002 BFGS: 17 17:56:20 -242.215908 0.105662 BFGS: 18 17:56:20 -242.217087 0.083879 BFGS: 19 17:56:20 -242.219081 0.076496 BFGS: 20 17:56:20 -242.221341 0.060784 BFGS: 21 17:56:20 -242.222970 0.050649 BFGS: 22 17:56:21 -242.223966 0.060034 BFGS: 23 17:56:21 -242.224888 0.064163 BFGS: 24 17:56:21 -242.225908 0.056056 BFGS: 25 17:56:21 -242.226640 0.035559 BFGS: 26 17:56:21 -242.226960 0.025540 BFGS: 27 17:56:21 -242.227126 0.022931 BFGS: 28 17:56:22 -242.227324 0.017611 BFGS: 29 17:56:22 -242.227553 0.013206 BFGS: 30 17:56:22 -242.227712 0.015721 BFGS: 31 17:56:22 -242.227778 0.012402 BFGS: 32 17:56:22 -242.227806 0.007245 BFGS: 33 17:56:22 -242.227822 0.002832 BFGS: 34 17:56:22 -242.227829 0.002387 BFGS: 35 17:56:22 -242.227831 0.002082 BFGS: 36 17:56:22 -242.227833 0.001662 BFGS: 37 17:56:22 -242.227835 0.001284 BFGS: 38 17:56:22 -242.227837 0.001169 BFGS: 39 17:56:22 -242.227838 0.000891 BFGS: 40 17:56:22 -242.227838 0.000847 BFGS: 41 17:56:23 -242.227838 0.000663 BFGS: 42 17:56:23 -242.227838 0.000443 BFGS: 43 17:56:24 -242.227838 0.000404 BFGS: 44 17:56:24 -242.227838 0.000262 BFGS: 45 17:56:24 -242.227838 0.000164 BFGS: 46 17:56:24 -242.227838 0.000128 BFGS: 47 17:56:24 -242.227838 0.000119 BFGS: 48 17:56:24 -242.227838 0.000102 BFGS: 49 17:56:24 -242.227838 0.000065 BFGS: 50 17:56:24 -242.227838 0.000032 BFGS: 51 17:56:25 -242.227838 0.000039 BFGS: 52 17:56:25 -242.227838 0.000039 BFGS: 53 17:56:25 -242.227838 0.000031 BFGS: 54 17:56:26 -242.227838 0.000019 BFGS: 55 17:56:26 -242.227838 0.000011 BFGS: 56 17:56:26 -242.227838 0.000011 BFGS: 57 17:56:27 -242.227838 0.000010 BFGS: 58 17:56:27 -242.227838 0.000007 BFGS: 59 17:56:27 -242.227838 0.000004 BFGS: 60 17:56:27 -242.227838 0.000002 BFGS: 61 17:56:28 -242.227838 0.000001 BFGS: 62 17:56:28 -242.227838 0.000001 BFGS: 63 17:56:28 -242.227838 0.000001 BFGS: 64 17:56:28 -242.227838 0.000001 BFGS: 65 17:56:28 -242.227838 0.000001 BFGS: 66 17:56:28 -242.227838 0.000001 BFGS: 67 17:56:28 -242.227838 0.000001 BFGS: 68 17:56:28 -242.227838 0.000001 BFGS: 69 17:56:29 -242.227838 0.000000 BFGS: 70 17:56:29 -242.227838 0.000000 BFGS: 71 17:56:29 -242.227838 0.000000 BFGS: 72 17:56:29 -242.227838 0.000000 BFGS: 73 17:56:29 -242.227838 0.000000 BFGS: 74 17:56:29 -242.227838 0.000000 BFGS: 75 17:56:30 -242.227838 0.000000 BFGS: 76 17:56:30 -242.227838 0.000000 BFGS: 77 17:56:30 -242.227838 0.000000 BFGS: 78 17:56:30 -242.227838 0.000000 BFGS: 79 17:56:30 -242.227838 0.000000 BFGS: 80 17:56:30 -242.227838 0.000000 BFGS: 81 17:56:31 -242.227838 0.000000 BFGS: 82 17:56:31 -242.227838 0.000000 BFGS: 83 17:56:31 -242.227838 0.000000 BFGS: 84 17:56:31 -242.227838 0.000000 BFGS: 85 17:56:31 -242.227838 0.000000 BFGS: 86 17:56:32 -242.227838 0.000000 BFGS: 87 17:56:32 -242.227838 0.000000 BFGS: 88 17:56:33 -242.227838 0.000000 BFGS: 89 17:56:33 -242.227838 0.000000 BFGS: 90 17:56:33 -242.227838 0.000000 BFGS: 91 17:56:33 -242.227838 0.000000 BFGS: 92 17:56:34 -242.227838 0.000000 BFGS: 93 17:56:34 -242.227838 0.000000 BFGS: 94 17:56:34 -242.227838 0.000000 BFGS: 95 17:56:34 -242.227838 0.000000 BFGS: 96 17:56:34 -242.227838 0.000000 BFGS: 97 17:56:34 -242.227838 0.000000 BFGS: 98 17:56:34 -242.227838 0.000000 BFGS: 99 17:56:35 -242.227838 0.000000 BFGS: 100 17:56:35 -242.227838 0.000000 BFGS: 101 17:56:35 -242.227838 0.000000 BFGS: 102 17:56:35 -242.227838 0.000000 BFGS: 103 17:56:35 -242.227838 0.000000 BFGS: 104 17:56:35 -242.227838 0.000000 BFGS: 105 17:56:35 -242.227838 0.000000 BFGS: 106 17:56:36 -242.227838 0.000000 Minimization converged after 106 steps. Maximum force component: 8.749468425380684e-09 eV/Angstrom Maximum stress component: 9.484851274933879e-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 = [[3.04627493e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.71341535e-33 2.50000000e-01] [8.17568484e-01 3.17568484e-01 4.94251742e-04] [1.82431516e-01 6.82431516e-01 4.94251742e-04] [3.17568484e-01 1.82431516e-01 9.99505748e-01] [6.82431516e-01 8.17568484e-01 9.99505748e-01] [6.03922924e-01 1.03922924e-01 7.50000000e-01] [3.96077076e-01 8.96077076e-01 7.50000000e-01] [1.03922924e-01 3.96077076e-01 2.50000000e-01] [8.96077076e-01 6.03922924e-01 2.50000000e-01] [1.82431516e-01 6.82431516e-01 4.99505749e-01] [8.17568484e-01 3.17568484e-01 4.99505749e-01] [6.82431516e-01 8.17568484e-01 5.00494251e-01] [3.17568484e-01 1.82431516e-01 5.00494251e-01] [3.49348410e-02 1.29352019e-01 2.50000000e-01] [9.65065159e-01 8.70647981e-01 2.50000000e-01] [1.29352019e-01 9.65065159e-01 7.50000000e-01] [8.70647981e-01 3.49348410e-02 7.50000000e-01] [4.65065159e-01 6.29352019e-01 7.50000000e-01] [5.34934841e-01 3.70647981e-01 7.50000000e-01] [3.70647981e-01 4.65065159e-01 2.50000000e-01] [6.29352019e-01 5.34934841e-01 2.50000000e-01] [7.61624634e-01 6.60895016e-02 2.50000000e-01] [2.38375366e-01 9.33910498e-01 2.50000000e-01] [6.60895016e-02 2.38375366e-01 7.50000000e-01] [9.33910498e-01 7.61624634e-01 7.50000000e-01] [7.38375366e-01 5.66089502e-01 7.50000000e-01] [2.61624634e-01 4.33910498e-01 7.50000000e-01] [4.33910498e-01 7.38375366e-01 2.50000000e-01] [5.66089502e-01 2.61624634e-01 2.50000000e-01]] cellpar = Cell([[10.12475741067232, -1.3079573147733055e-36, -4.220586443622096e-40], [-7.618421283503205e-37, 10.124757410672348, -5.220628064317071e-18], [-1.226637188777267e-38, -2.6826045333630108e-18, 5.33089644326118]]) forces = [[-2.00313022e-47 -4.38076252e-27 8.70549163e-09] [ 2.49594541e-31 4.38076252e-27 -8.70549163e-09] [ 1.34007849e-09 1.34007849e-09 -7.61118111e-09] [-1.34007849e-09 -1.34007849e-09 -7.61118111e-09] [ 1.34007849e-09 -1.34007849e-09 7.61118111e-09] [-1.34007849e-09 1.34007849e-09 7.61118111e-09] [ 7.70220632e-10 7.70220632e-10 -3.10018894e-09] [-7.70220632e-10 -7.70220632e-10 -3.10018894e-09] [ 7.70220632e-10 -7.70220632e-10 3.10018894e-09] [-7.70220632e-10 7.70220632e-10 3.10018894e-09] [-2.09564001e-09 -2.09564001e-09 -8.74946843e-09] [ 2.09564001e-09 2.09564001e-09 -8.74946843e-09] [-2.09564001e-09 2.09564001e-09 8.74946843e-09] [ 2.09564001e-09 -2.09564001e-09 8.74946843e-09] [-2.06505044e-09 -1.89354102e-09 1.23941919e-09] [ 2.06505044e-09 1.89354102e-09 1.23941919e-09] [-1.89354102e-09 2.06505044e-09 -1.23941919e-09] [ 1.89354102e-09 -2.06505044e-09 -1.23941919e-09] [ 2.06505044e-09 -1.89354102e-09 -1.23941919e-09] [-2.06505044e-09 1.89354102e-09 -1.23941919e-09] [ 1.89354102e-09 2.06505044e-09 1.23941919e-09] [-1.89354102e-09 -2.06505044e-09 1.23941919e-09] [-3.63425414e-09 -7.68609964e-10 2.33870302e-09] [ 3.63425414e-09 7.68609964e-10 2.33870302e-09] [-7.68609964e-10 3.63425414e-09 -2.33870302e-09] [ 7.68609964e-10 -3.63425414e-09 -2.33870302e-09] [ 3.63425414e-09 -7.68609964e-10 -2.33870302e-09] [-3.63425414e-09 7.68609964e-10 -2.33870302e-09] [ 7.68609964e-10 3.63425414e-09 2.33870302e-09] [-7.68609964e-10 -3.63425414e-09 2.33870302e-09]] stress = [ 9.48485127e-11 9.48485127e-11 7.11430079e-11 1.36122351e-28 -5.70920445e-35 -4.82061542e-53] energy per atom = -8.074261276326917 =============================================== 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.