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 15:19:39 -167.287097 1.6424 BFGS: 1 15:19:39 -167.507789 1.6114 BFGS: 2 15:19:39 -167.936606 1.5356 BFGS: 3 15:19:39 -168.316681 1.4486 BFGS: 4 15:19:39 -168.650964 1.3513 BFGS: 5 15:19:39 -168.941942 1.2447 BFGS: 6 15:19:40 -169.192031 1.1298 BFGS: 7 15:19:40 -169.403829 1.0078 BFGS: 8 15:19:40 -169.580260 0.8796 BFGS: 9 15:19:40 -169.724662 0.7463 BFGS: 10 15:19:40 -169.840826 0.6253 BFGS: 11 15:19:40 -169.933017 0.5049 BFGS: 12 15:19:40 -170.006031 0.4097 BFGS: 13 15:19:40 -170.065299 0.4161 BFGS: 14 15:19:40 -170.117066 0.3923 BFGS: 15 15:19:40 -170.167443 0.3188 BFGS: 16 15:19:40 -170.204568 0.2353 BFGS: 17 15:19:40 -170.235870 0.2351 BFGS: 18 15:19:41 -170.252003 0.2470 BFGS: 19 15:19:41 -170.272946 0.2287 BFGS: 20 15:19:41 -170.303757 0.2838 BFGS: 21 15:19:41 -170.338091 0.3119 BFGS: 22 15:19:41 -170.363826 0.3254 BFGS: 23 15:19:41 -170.386766 0.3492 BFGS: 24 15:19:41 -170.410382 0.3176 BFGS: 25 15:19:41 -170.438060 0.2384 BFGS: 26 15:19:41 -170.459525 0.2028 BFGS: 27 15:19:41 -170.470896 0.1828 BFGS: 28 15:19:41 -170.478145 0.1353 BFGS: 29 15:19:42 -170.486038 0.1448 BFGS: 30 15:19:42 -170.493059 0.1450 BFGS: 31 15:19:42 -170.497543 0.1230 BFGS: 32 15:19:42 -170.500674 0.0985 BFGS: 33 15:19:42 -170.504194 0.0900 BFGS: 34 15:19:42 -170.508226 0.0781 BFGS: 35 15:19:42 -170.511396 0.0665 BFGS: 36 15:19:42 -170.513325 0.0763 BFGS: 37 15:19:42 -170.514858 0.0810 BFGS: 38 15:19:42 -170.516477 0.0745 BFGS: 39 15:19:42 -170.517691 0.0557 BFGS: 40 15:19:42 -170.518241 0.0375 BFGS: 41 15:19:43 -170.518491 0.0277 BFGS: 42 15:19:43 -170.518728 0.0225 BFGS: 43 15:19:43 -170.518961 0.0220 BFGS: 44 15:19:43 -170.519112 0.0196 BFGS: 45 15:19:43 -170.519203 0.0218 BFGS: 46 15:19:43 -170.519307 0.0231 BFGS: 47 15:19:43 -170.519463 0.0220 BFGS: 48 15:19:43 -170.519628 0.0167 BFGS: 49 15:19:43 -170.519730 0.0115 BFGS: 50 15:19:43 -170.519774 0.0096 BFGS: 51 15:19:43 -170.519807 0.0086 BFGS: 52 15:19:43 -170.519847 0.0086 BFGS: 53 15:19:43 -170.519886 0.0111 BFGS: 54 15:19:44 -170.519914 0.0113 BFGS: 55 15:19:44 -170.519938 0.0095 BFGS: 56 15:19:44 -170.519965 0.0070 BFGS: 57 15:19:44 -170.519993 0.0064 BFGS: 58 15:19:44 -170.520010 0.0041 BFGS: 59 15:19:44 -170.520016 0.0040 BFGS: 60 15:19:44 -170.520020 0.0034 BFGS: 61 15:19:44 -170.520024 0.0023 BFGS: 62 15:19:44 -170.520027 0.0013 BFGS: 63 15:19:44 -170.520028 0.0010 BFGS: 64 15:19:44 -170.520028 0.0009 BFGS: 65 15:19:44 -170.520028 0.0008 BFGS: 66 15:19:45 -170.520029 0.0006 BFGS: 67 15:19:45 -170.520029 0.0003 BFGS: 68 15:19:45 -170.520029 0.0002 BFGS: 69 15:19:45 -170.520029 0.0002 BFGS: 70 15:19:45 -170.520029 0.0002 BFGS: 71 15:19:45 -170.520029 0.0001 BFGS: 72 15:19:45 -170.520029 0.0001 BFGS: 73 15:19:45 -170.520029 0.0000 BFGS: 74 15:19:45 -170.520029 0.0000 BFGS: 75 15:19:45 -170.520029 0.0000 BFGS: 76 15:19:45 -170.520029 0.0000 BFGS: 77 15:19:45 -170.520029 0.0000 BFGS: 78 15:19:46 -170.520029 0.0000 BFGS: 79 15:19:46 -170.520029 0.0000 BFGS: 80 15:19:46 -170.520029 0.0000 BFGS: 81 15:19:46 -170.520029 0.0000 BFGS: 82 15:19:46 -170.520029 0.0000 BFGS: 83 15:19:46 -170.520029 0.0000 BFGS: 84 15:19:46 -170.520029 0.0000 BFGS: 85 15:19:46 -170.520029 0.0000 BFGS: 86 15:19:46 -170.520029 0.0000 BFGS: 87 15:19:46 -170.520029 0.0000 BFGS: 88 15:19:46 -170.520029 0.0000 BFGS: 89 15:19:46 -170.520029 0.0000 BFGS: 90 15:19:47 -170.520029 0.0000 BFGS: 91 15:19:47 -170.520029 0.0000 BFGS: 92 15:19:47 -170.520029 0.0000 BFGS: 93 15:19:47 -170.520029 0.0000 BFGS: 94 15:19:47 -170.520029 0.0000 BFGS: 95 15:19:47 -170.520029 0.0000 BFGS: 96 15:19:47 -170.520029 0.0000 BFGS: 97 15:19:47 -170.520029 0.0000 BFGS: 98 15:19:47 -170.520029 0.0000 BFGS: 99 15:19:47 -170.520029 0.0000 BFGS: 100 15:19:47 -170.520029 0.0000 BFGS: 101 15:19:47 -170.520029 0.0000 BFGS: 102 15:19:48 -170.520029 0.0000 BFGS: 103 15:19:48 -170.520029 0.0000 BFGS: 104 15:19:48 -170.520029 0.0000 BFGS: 105 15:19:48 -170.520029 0.0000 BFGS: 106 15:19:48 -170.520029 0.0000 BFGS: 107 15:19:48 -170.520029 0.0000 BFGS: 108 15:19:48 -170.520029 0.0000 BFGS: 109 15:19:48 -170.520029 0.0000 BFGS: 110 15:19:48 -170.520029 0.0000 BFGS: 111 15:19:48 -170.520029 0.0000 BFGS: 112 15:19:48 -170.520029 0.0000 BFGS: 113 15:19:48 -170.520029 0.0000 BFGS: 114 15:19:49 -170.520029 0.0000 BFGS: 115 15:19:49 -170.520029 0.0000 BFGS: 116 15:19:49 -170.520029 0.0000 BFGS: 117 15:19:49 -170.520029 0.0000 BFGS: 118 15:19:49 -170.520029 0.0000 BFGS: 119 15:19:49 -170.520029 0.0000 BFGS: 120 15:19:49 -170.520029 0.0000 BFGS: 121 15:19:49 -170.520029 0.0000 BFGS: 122 15:19:49 -170.520029 0.0000 BFGS: 123 15:19:49 -170.520029 0.0000 BFGS: 124 15:19:49 -170.520029 0.0000 BFGS: 125 15:19:49 -170.520029 0.0000 BFGS: 126 15:19:49 -170.520029 0.0000 BFGS: 127 15:19:50 -170.520029 0.0000 BFGS: 128 15:19:50 -170.520029 0.0000 BFGS: 129 15:19:50 -170.520029 0.0000 BFGS: 130 15:19:50 -170.520029 0.0000 BFGS: 131 15:19:50 -170.520029 0.0000 BFGS: 132 15:19:50 -170.520029 0.0000 BFGS: 133 15:19:50 -170.520029 0.0000 BFGS: 134 15:19:50 -170.520029 0.0000 BFGS: 135 15:19:50 -170.520029 0.0000 BFGS: 136 15:19:50 -170.520029 0.0000 BFGS: 137 15:19:50 -170.520029 0.0000 BFGS: 138 15:19:50 -170.520029 0.0000 BFGS: 139 15:19:51 -170.520029 0.0000 BFGS: 140 15:19:51 -170.520029 0.0000 BFGS: 141 15:19:51 -170.520029 0.0000 BFGS: 142 15:19:51 -170.520029 0.0000 BFGS: 143 15:19:51 -170.520029 0.0000 BFGS: 144 15:19:51 -170.520029 0.0000 BFGS: 145 15:19:51 -170.520029 0.0000 BFGS: 146 15:19:51 -170.520029 0.0000 BFGS: 147 15:19:51 -170.520029 0.0000 BFGS: 148 15:19:51 -170.520029 0.0000 BFGS: 149 15:19:51 -170.520029 0.0000 BFGS: 150 15:19:51 -170.520029 0.0000 BFGS: 151 15:19:52 -170.520029 0.0000 BFGS: 152 15:19:52 -170.520029 0.0000 BFGS: 153 15:19:52 -170.520029 0.0000 BFGS: 154 15:19:52 -170.520029 0.0000 BFGS: 155 15:19:52 -170.520029 0.0000 BFGS: 156 15:19:52 -170.520029 0.0000 BFGS: 157 15:19:52 -170.520029 0.0000 BFGS: 158 15:19:52 -170.520029 0.0000 BFGS: 159 15:19:52 -170.520029 0.0000 BFGS: 160 15:19:52 -170.520029 0.0000 BFGS: 161 15:19:52 -170.520029 0.0000 BFGS: 162 15:19:53 -170.520029 0.0000 BFGS: 163 15:19:53 -170.520029 0.0000 BFGS: 164 15:19:53 -170.520029 0.0000 BFGS: 165 15:19:53 -170.520029 0.0000 BFGS: 166 15:19:53 -170.520029 0.0000 BFGS: 167 15:19:53 -170.520029 0.0000 Minimization converged after 167 steps. Maximum force component: 1.0014126660719268e-08 eV/Angstrom Maximum stress component: 1.1317150253992533e-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 = [[0. 0.5 0.75 ] [0.5 0. 0.25 ] [0.73087452 0.86378953 0.25 ] [0.26912548 0.13621047 0.25 ] [0.86378953 0.26912548 0.75 ] [0.13621047 0.73087452 0.75 ] [0.29794249 0.79296668 0.25 ] [0.70205751 0.20703332 0.25 ] [0.79296668 0.70205751 0.75 ] [0.20703332 0.29794249 0.75 ] [0.99524124 0.17856691 0.25 ] [0.00475876 0.82143309 0.25 ] [0.17856691 0.00475876 0.75 ] [0.82143309 0.99524124 0.75 ] [0.44828967 0.36078487 0.25 ] [0.55171033 0.63921513 0.25 ] [0.36078487 0.55171033 0.75 ] [0.63921513 0.44828967 0.75 ] [0.16841657 0.49786703 0.25 ] [0.83158343 0.50213297 0.25 ] [0.49786703 0.83158343 0.75 ] [0.50213297 0.16841657 0.75 ]] cellpar = Cell([[9.27277568029873, -7.76110741853514e-18, -4.708775776280914e-37], [7.761107418535135e-18, 9.272775680298729, -2.4624826288960993e-20], [6.013890903188323e-36, -1.2692385849256997e-20, 4.649079384099778]]) forces = [[-4.79636703e-45 1.01227877e-29 -3.70786425e-09] [ 1.82873255e-30 -1.01227877e-29 3.70786425e-09] [ 1.05590064e-09 4.05137485e-10 1.00141267e-08] [-1.05590064e-09 -4.05137485e-10 1.00141267e-08] [ 4.05137485e-10 -1.05590064e-09 -1.00141267e-08] [-4.05137485e-10 1.05590064e-09 -1.00141267e-08] [-2.13070257e-09 -6.04113226e-10 -2.47374906e-09] [ 2.13070257e-09 6.04113226e-10 -2.47374906e-09] [-6.04113226e-10 2.13070257e-09 2.47374906e-09] [ 6.04113226e-10 -2.13070257e-09 2.47374906e-09] [ 5.25802205e-10 1.61895743e-10 -5.05629593e-09] [-5.25802205e-10 -1.61895743e-10 -5.05629593e-09] [ 1.61895743e-10 -5.25802205e-10 5.05629593e-09] [-1.61895743e-10 5.25802205e-10 5.05629593e-09] [ 3.10349615e-09 -1.21276617e-09 3.29203622e-10] [-3.10349615e-09 1.21276617e-09 3.29203622e-10] [-1.21276617e-09 -3.10349615e-09 -3.29203622e-10] [ 1.21276617e-09 3.10349615e-09 -3.29203622e-10] [-2.57708353e-09 -3.18143638e-09 -2.56777887e-09] [ 2.57708353e-09 3.18143638e-09 -2.56777887e-09] [-3.18143638e-09 2.57708353e-09 2.56777887e-09] [ 3.18143638e-09 -2.57708353e-09 2.56777887e-09]] stress = [-9.66857794e-11 -9.66857794e-11 -1.13171503e-10 -2.38624051e-30 8.82699650e-47 2.29361719e-33] energy per atom = -7.750910395712037 =============================================== 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.