element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', '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: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 17:46:52 -167.287097 1.642428 BFGS: 1 17:46:52 -167.507789 1.611384 BFGS: 2 17:46:52 -167.936606 1.535630 BFGS: 3 17:46:52 -168.316681 1.448612 BFGS: 4 17:46:53 -168.650964 1.351280 BFGS: 5 17:46:53 -168.941942 1.244652 BFGS: 6 17:46:53 -169.192031 1.129792 BFGS: 7 17:46:53 -169.403829 1.007758 BFGS: 8 17:46:53 -169.580260 0.879589 BFGS: 9 17:46:53 -169.724662 0.746266 BFGS: 10 17:46:54 -169.840826 0.625299 BFGS: 11 17:46:54 -169.933017 0.504875 BFGS: 12 17:46:54 -170.006031 0.409673 BFGS: 13 17:46:54 -170.065299 0.416106 BFGS: 14 17:46:54 -170.117066 0.392313 BFGS: 15 17:46:54 -170.167443 0.318842 BFGS: 16 17:46:54 -170.204568 0.235307 BFGS: 17 17:46:54 -170.235870 0.235142 BFGS: 18 17:46:54 -170.252003 0.247040 BFGS: 19 17:46:54 -170.272946 0.228728 BFGS: 20 17:46:55 -170.303757 0.283848 BFGS: 21 17:46:55 -170.338091 0.311883 BFGS: 22 17:46:55 -170.363826 0.325361 BFGS: 23 17:46:55 -170.386766 0.349213 BFGS: 24 17:46:55 -170.410382 0.317562 BFGS: 25 17:46:55 -170.438060 0.238398 BFGS: 26 17:46:55 -170.459525 0.202770 BFGS: 27 17:46:55 -170.470896 0.182754 BFGS: 28 17:46:55 -170.478145 0.135291 BFGS: 29 17:46:55 -170.486038 0.144827 BFGS: 30 17:46:55 -170.493059 0.144975 BFGS: 31 17:46:55 -170.497543 0.123029 BFGS: 32 17:46:55 -170.500674 0.098545 BFGS: 33 17:46:55 -170.504194 0.089993 BFGS: 34 17:46:56 -170.508226 0.078053 BFGS: 35 17:46:56 -170.511396 0.066506 BFGS: 36 17:46:56 -170.513325 0.076269 BFGS: 37 17:46:56 -170.514858 0.080968 BFGS: 38 17:46:56 -170.516477 0.074545 BFGS: 39 17:46:56 -170.517691 0.055669 BFGS: 40 17:46:56 -170.518241 0.037548 BFGS: 41 17:46:56 -170.518491 0.027732 BFGS: 42 17:46:56 -170.518728 0.022484 BFGS: 43 17:46:56 -170.518961 0.022047 BFGS: 44 17:46:56 -170.519112 0.019586 BFGS: 45 17:46:56 -170.519203 0.021766 BFGS: 46 17:46:56 -170.519307 0.023070 BFGS: 47 17:46:56 -170.519463 0.021965 BFGS: 48 17:46:56 -170.519628 0.016720 BFGS: 49 17:46:56 -170.519730 0.011459 BFGS: 50 17:46:56 -170.519774 0.009619 BFGS: 51 17:46:56 -170.519807 0.008559 BFGS: 52 17:46:56 -170.519847 0.008645 BFGS: 53 17:46:56 -170.519886 0.011148 BFGS: 54 17:46:56 -170.519914 0.011283 BFGS: 55 17:46:56 -170.519938 0.009467 BFGS: 56 17:46:56 -170.519965 0.006995 BFGS: 57 17:46:56 -170.519993 0.006360 BFGS: 58 17:46:56 -170.520010 0.004129 BFGS: 59 17:46:56 -170.520016 0.003954 BFGS: 60 17:46:56 -170.520020 0.003394 BFGS: 61 17:46:56 -170.520024 0.002336 BFGS: 62 17:46:56 -170.520027 0.001253 BFGS: 63 17:46:56 -170.520028 0.000984 BFGS: 64 17:46:56 -170.520028 0.000922 BFGS: 65 17:46:56 -170.520028 0.000818 BFGS: 66 17:46:57 -170.520029 0.000582 BFGS: 67 17:46:57 -170.520029 0.000327 BFGS: 68 17:46:57 -170.520029 0.000234 BFGS: 69 17:46:57 -170.520029 0.000207 BFGS: 70 17:46:57 -170.520029 0.000159 BFGS: 71 17:46:57 -170.520029 0.000077 BFGS: 72 17:46:57 -170.520029 0.000062 BFGS: 73 17:46:58 -170.520029 0.000042 BFGS: 74 17:46:58 -170.520029 0.000042 BFGS: 75 17:46:58 -170.520029 0.000031 BFGS: 76 17:46:58 -170.520029 0.000018 BFGS: 77 17:46:58 -170.520029 0.000016 BFGS: 78 17:46:58 -170.520029 0.000011 BFGS: 79 17:46:58 -170.520029 0.000005 BFGS: 80 17:46:58 -170.520029 0.000002 BFGS: 81 17:46:59 -170.520029 0.000001 BFGS: 82 17:46:59 -170.520029 0.000001 BFGS: 83 17:46:59 -170.520029 0.000001 BFGS: 84 17:46:59 -170.520029 0.000001 BFGS: 85 17:46:59 -170.520029 0.000001 BFGS: 86 17:46:59 -170.520029 0.000001 BFGS: 87 17:46:59 -170.520029 0.000001 BFGS: 88 17:46:59 -170.520029 0.000001 BFGS: 89 17:46:59 -170.520029 0.000001 BFGS: 90 17:46:59 -170.520029 0.000001 BFGS: 91 17:47:00 -170.520029 0.000001 BFGS: 92 17:47:00 -170.520029 0.000001 BFGS: 93 17:47:00 -170.520029 0.000000 BFGS: 94 17:47:00 -170.520029 0.000000 BFGS: 95 17:47:00 -170.520029 0.000000 BFGS: 96 17:47:00 -170.520029 0.000000 BFGS: 97 17:47:00 -170.520029 0.000000 BFGS: 98 17:47:01 -170.520029 0.000000 BFGS: 99 17:47:01 -170.520029 0.000000 BFGS: 100 17:47:01 -170.520029 0.000000 BFGS: 101 17:47:01 -170.520029 0.000000 BFGS: 102 17:47:01 -170.520029 0.000000 BFGS: 103 17:47:02 -170.520029 0.000000 BFGS: 104 17:47:02 -170.520029 0.000000 BFGS: 105 17:47:02 -170.520029 0.000000 BFGS: 106 17:47:02 -170.520029 0.000000 BFGS: 107 17:47:03 -170.520029 0.000000 BFGS: 108 17:47:04 -170.520029 0.000000 BFGS: 109 17:47:04 -170.520029 0.000000 BFGS: 110 17:47:04 -170.520029 0.000000 BFGS: 111 17:47:04 -170.520029 0.000000 BFGS: 112 17:47:04 -170.520029 0.000000 BFGS: 113 17:47:04 -170.520029 0.000000 BFGS: 114 17:47:04 -170.520029 0.000000 BFGS: 115 17:47:04 -170.520029 0.000000 BFGS: 116 17:47:05 -170.520029 0.000000 BFGS: 117 17:47:05 -170.520029 0.000000 BFGS: 118 17:47:05 -170.520029 0.000000 BFGS: 119 17:47:05 -170.520029 0.000000 BFGS: 120 17:47:05 -170.520029 0.000000 BFGS: 121 17:47:05 -170.520029 0.000000 BFGS: 122 17:47:06 -170.520029 0.000000 BFGS: 123 17:47:06 -170.520029 0.000000 BFGS: 124 17:47:06 -170.520029 0.000000 BFGS: 125 17:47:06 -170.520029 0.000000 BFGS: 126 17:47:06 -170.520029 0.000000 BFGS: 127 17:47:06 -170.520029 0.000000 BFGS: 128 17:47:07 -170.520029 0.000000 BFGS: 129 17:47:07 -170.520029 0.000000 BFGS: 130 17:47:07 -170.520029 0.000000 BFGS: 131 17:47:07 -170.520029 0.000000 BFGS: 132 17:47:07 -170.520029 0.000000 BFGS: 133 17:47:07 -170.520029 0.000000 BFGS: 134 17:47:07 -170.520029 0.000000 BFGS: 135 17:47:07 -170.520029 0.000000 BFGS: 136 17:47:08 -170.520029 0.000000 BFGS: 137 17:47:08 -170.520029 0.000000 BFGS: 138 17:47:08 -170.520029 0.000000 BFGS: 139 17:47:08 -170.520029 0.000000 BFGS: 140 17:47:08 -170.520029 0.000000 BFGS: 141 17:47:08 -170.520029 0.000000 BFGS: 142 17:47:08 -170.520029 0.000000 BFGS: 143 17:47:08 -170.520029 0.000000 BFGS: 144 17:47:08 -170.520029 0.000000 BFGS: 145 17:47:08 -170.520029 0.000000 BFGS: 146 17:47:08 -170.520029 0.000000 BFGS: 147 17:47:08 -170.520029 0.000000 BFGS: 148 17:47:08 -170.520029 0.000000 BFGS: 149 17:47:08 -170.520029 0.000000 BFGS: 150 17:47:08 -170.520029 0.000000 BFGS: 151 17:47:08 -170.520029 0.000000 BFGS: 152 17:47:08 -170.520029 0.000000 BFGS: 153 17:47:08 -170.520029 0.000000 BFGS: 154 17:47:08 -170.520029 0.000000 BFGS: 155 17:47:08 -170.520029 0.000000 BFGS: 156 17:47:08 -170.520029 0.000000 BFGS: 157 17:47:09 -170.520029 0.000000 BFGS: 158 17:47:09 -170.520029 0.000000 BFGS: 159 17:47:09 -170.520029 0.000000 BFGS: 160 17:47:09 -170.520029 0.000000 BFGS: 161 17:47:09 -170.520029 0.000000 BFGS: 162 17:47:09 -170.520029 0.000000 BFGS: 163 17:47:09 -170.520029 0.000000 BFGS: 164 17:47:09 -170.520029 0.000000 BFGS: 165 17:47:09 -170.520029 0.000000 BFGS: 166 17:47:09 -170.520029 0.000000 BFGS: 167 17:47:09 -170.520029 0.000000 Minimization converged after 167 steps. Maximum force component: 1.0014098301676728e-08 eV/Angstrom Maximum stress component: 1.131703169079178e-10 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'] basis = [[1.03848622e-35 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [7.30874520e-01 8.63789528e-01 2.49999999e-01] [2.69125480e-01 1.36210472e-01 2.49999999e-01] [8.63789528e-01 2.69125480e-01 7.50000001e-01] [1.36210472e-01 7.30874520e-01 7.50000001e-01] [2.97942490e-01 7.92966680e-01 2.50000000e-01] [7.02057510e-01 2.07033320e-01 2.50000000e-01] [7.92966680e-01 7.02057510e-01 7.50000000e-01] [2.07033320e-01 2.97942490e-01 7.50000000e-01] [9.95241240e-01 1.78566910e-01 2.50000000e-01] [4.75876024e-03 8.21433090e-01 2.50000000e-01] [1.78566910e-01 4.75876024e-03 7.50000000e-01] [8.21433090e-01 9.95241240e-01 7.50000000e-01] [4.48289673e-01 3.60784871e-01 2.50000000e-01] [5.51710327e-01 6.39215129e-01 2.50000000e-01] [3.60784871e-01 5.51710327e-01 7.50000000e-01] [6.39215129e-01 4.48289673e-01 7.50000000e-01] [1.68416566e-01 4.97867034e-01 2.50000000e-01] [8.31583434e-01 5.02132966e-01 2.50000000e-01] [4.97867034e-01 8.31583434e-01 7.50000000e-01] [5.02132966e-01 1.68416566e-01 7.50000000e-01]] cellpar = Cell([[9.27277568029873, 7.01290106199846e-19, 1.271147272724566e-35], [-7.012901061998464e-19, 9.27277568029873, 2.706510908386464e-18], [2.3504698798359675e-35, 1.3962765043205347e-18, 4.649079384099781]]) forces = [[-1.87460402e-44 -1.11359246e-27 -3.70784709e-09] [ 1.71443677e-31 1.11359246e-27 3.70784709e-09] [ 1.05591215e-09 4.05132302e-10 1.00140983e-08] [-1.05591215e-09 -4.05132302e-10 1.00140983e-08] [ 4.05132302e-10 -1.05591215e-09 -1.00140983e-08] [-4.05132302e-10 1.05591215e-09 -1.00140983e-08] [-2.13070118e-09 -6.04109767e-10 -2.47376425e-09] [ 2.13070118e-09 6.04109767e-10 -2.47376425e-09] [-6.04109767e-10 2.13070118e-09 2.47376425e-09] [ 6.04109767e-10 -2.13070118e-09 2.47376425e-09] [ 5.25805821e-10 1.61894349e-10 -5.05630817e-09] [-5.25805821e-10 -1.61894349e-10 -5.05630817e-09] [ 1.61894349e-10 -5.25805821e-10 5.05630817e-09] [-1.61894349e-10 5.25805821e-10 5.05630817e-09] [ 3.10348919e-09 -1.21276774e-09 3.29181934e-10] [-3.10348919e-09 1.21276774e-09 3.29181934e-10] [-1.21276774e-09 -3.10348919e-09 -3.29181934e-10] [ 1.21276774e-09 3.10348919e-09 -3.29181934e-10] [-2.57709194e-09 -3.18142889e-09 -2.56779816e-09] [ 2.57709194e-09 3.18142889e-09 -2.56779816e-09] [-3.18142889e-09 2.57709194e-09 2.56779816e-09] [ 3.18142889e-09 -2.57709194e-09 2.56779816e-09]] stress = [-9.66850959e-11 -9.66850959e-11 -1.13170317e-10 -3.85672915e-27 -2.85919479e-34 6.52550035e-46] energy per atom = -7.7509103957120375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.