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: Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_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 09:51:36 -0.124525 0.003959 BFGS: 1 09:51:37 -0.124526 0.003956 BFGS: 2 09:51:37 -0.125619 0.001896 BFGS: 3 09:51:37 -0.126033 0.002540 BFGS: 4 09:51:37 -0.126051 0.002724 BFGS: 5 09:51:37 -0.126052 0.002735 BFGS: 6 09:51:37 -0.126069 0.002956 BFGS: 7 09:51:37 -0.126098 0.003169 BFGS: 8 09:51:37 -0.126236 0.003413 BFGS: 9 09:51:37 -0.126344 0.003407 BFGS: 10 09:51:37 -0.126538 0.002811 BFGS: 11 09:51:37 -0.126755 0.001892 BFGS: 12 09:51:37 -0.126858 0.001544 BFGS: 13 09:51:37 -0.126869 0.001428 BFGS: 14 09:51:37 -0.126869 0.001400 BFGS: 15 09:51:37 -0.126870 0.001373 BFGS: 16 09:51:37 -0.126873 0.001326 BFGS: 17 09:51:37 -0.126880 0.001241 BFGS: 18 09:51:37 -0.126896 0.001120 BFGS: 19 09:51:37 -0.126879 0.001017 BFGS: 20 09:51:37 -0.126964 0.001061 BFGS: 21 09:51:37 -0.127084 0.001065 BFGS: 22 09:51:37 -0.127186 0.001312 BFGS: 23 09:51:37 -0.127219 0.001391 BFGS: 24 09:51:37 -0.127281 0.001318 BFGS: 25 09:51:37 -0.127281 0.001285 BFGS: 26 09:51:37 -0.127281 0.001262 BFGS: 27 09:51:38 -0.127282 0.001208 BFGS: 28 09:51:38 -0.127284 0.001126 BFGS: 29 09:51:38 -0.127240 0.000969 BFGS: 30 09:51:38 -0.127259 0.000877 BFGS: 31 09:51:38 -0.127299 0.000870 BFGS: 32 09:51:38 -0.127365 0.000859 BFGS: 33 09:51:38 -0.127426 0.001100 BFGS: 34 09:51:38 -0.127446 0.001159 BFGS: 35 09:51:38 -0.127450 0.001093 BFGS: 36 09:51:38 -0.127451 0.001065 BFGS: 37 09:51:38 -0.127451 0.001040 BFGS: 38 09:51:38 -0.127451 0.000988 BFGS: 39 09:51:38 -0.127453 0.000904 BFGS: 40 09:51:38 -0.127460 0.000879 BFGS: 41 09:51:38 -0.127473 0.000883 BFGS: 42 09:51:39 -0.127503 0.000890 BFGS: 43 09:51:39 -0.127544 0.000898 BFGS: 44 09:51:39 -0.127573 0.000919 BFGS: 45 09:51:39 -0.127581 0.000894 BFGS: 46 09:51:39 -0.127582 0.000892 BFGS: 47 09:51:39 -0.127582 0.000892 BFGS: 48 09:51:39 -0.127582 0.000891 BFGS: 49 09:51:39 -0.127583 0.000890 BFGS: 50 09:51:39 -0.127586 0.000887 BFGS: 51 09:51:39 -0.127591 0.000879 BFGS: 52 09:51:39 -0.127608 0.000862 BFGS: 53 09:51:40 -0.127640 0.000827 BFGS: 54 09:51:40 -0.127605 0.000957 BFGS: 55 09:51:40 -0.127642 0.000875 BFGS: 56 09:51:40 -0.127651 0.000806 BFGS: 57 09:51:40 -0.127652 0.000815 BFGS: 58 09:51:40 -0.127652 0.000809 BFGS: 59 09:51:40 -0.127652 0.000799 BFGS: 60 09:51:40 -0.127653 0.000783 BFGS: 61 09:51:40 -0.127655 0.000754 BFGS: 62 09:51:40 -0.127660 0.000744 BFGS: 63 09:51:40 -0.127672 0.000757 BFGS: 64 09:51:40 -0.127695 0.000760 BFGS: 65 09:51:40 -0.127737 0.000766 BFGS: 66 09:51:40 -0.127834 0.000844 BFGS: 67 09:51:40 -0.127882 0.000921 BFGS: 68 09:51:40 -0.127883 0.000862 BFGS: 69 09:51:40 -0.127883 0.000832 BFGS: 70 09:51:40 -0.127883 0.000823 BFGS: 71 09:51:40 -0.127884 0.000794 BFGS: 72 09:51:40 -0.127885 0.000755 BFGS: 73 09:51:40 -0.127891 0.000682 BFGS: 74 09:51:40 -0.127901 0.000628 BFGS: 75 09:51:40 -0.127925 0.000626 BFGS: 76 09:51:41 -0.127972 0.000712 BFGS: 77 09:51:41 -0.128017 0.000779 BFGS: 78 09:51:41 -0.128104 0.000872 BFGS: 79 09:51:41 -0.128111 0.000862 BFGS: 80 09:51:41 -0.128112 0.000817 BFGS: 81 09:51:41 -0.128112 0.000798 BFGS: 82 09:51:41 -0.128112 0.000776 BFGS: 83 09:51:41 -0.128114 0.000734 BFGS: 84 09:51:41 -0.128117 0.000668 BFGS: 85 09:51:41 -0.128125 0.000666 BFGS: 86 09:51:41 -0.128139 0.000719 BFGS: 87 09:51:41 -0.128177 0.000894 BFGS: 88 09:51:41 -0.128235 0.001012 BFGS: 89 09:51:41 -0.128397 0.001018 BFGS: 90 09:51:42 -0.128444 0.000972 BFGS: 91 09:51:42 -0.128433 0.000914 BFGS: 92 09:51:42 -0.128449 0.000980 BFGS: 93 09:51:42 -0.128450 0.000937 BFGS: 94 09:51:42 -0.128450 0.000908 BFGS: 95 09:51:42 -0.128450 0.000892 BFGS: 96 09:51:43 -0.128451 0.000848 BFGS: 97 09:51:43 -0.128453 0.000809 BFGS: 98 09:51:43 -0.128460 0.000815 BFGS: 99 09:51:43 -0.128473 0.000801 BFGS: 100 09:51:43 -0.128508 0.000734 BFGS: 101 09:51:43 -0.128500 0.000614 BFGS: 102 09:51:43 -0.128538 0.000552 BFGS: 103 09:51:44 -0.128561 0.000540 BFGS: 104 09:51:44 -0.128562 0.000527 BFGS: 105 09:51:44 -0.128562 0.000528 BFGS: 106 09:51:44 -0.128562 0.000527 BFGS: 107 09:51:44 -0.128562 0.000527 BFGS: 108 09:51:44 -0.128563 0.000523 BFGS: 109 09:51:44 -0.128566 0.000508 BFGS: 110 09:51:44 -0.128572 0.000469 BFGS: 111 09:51:44 -0.128584 0.000474 BFGS: 112 09:51:44 -0.128604 0.000697 BFGS: 113 09:51:44 -0.128626 0.000716 BFGS: 114 09:51:44 -0.128633 0.000558 BFGS: 115 09:51:44 -0.128635 0.000484 BFGS: 116 09:51:44 -0.128635 0.000472 BFGS: 117 09:51:44 -0.128635 0.000462 BFGS: 118 09:51:44 -0.128636 0.000441 BFGS: 119 09:51:45 -0.128637 0.000411 BFGS: 120 09:51:45 -0.128640 0.000393 BFGS: 121 09:51:45 -0.128645 0.000400 BFGS: 122 09:51:45 -0.128660 0.000420 BFGS: 123 09:51:45 -0.128695 0.000558 BFGS: 124 09:51:45 -0.128736 0.000771 BFGS: 125 09:51:45 -0.128774 0.000953 BFGS: 126 09:51:45 -0.128814 0.001112 BFGS: 127 09:51:45 -0.128850 0.001250 BFGS: 128 09:51:45 -0.128938 0.001375 BFGS: 129 09:51:45 -0.128967 0.001490 BFGS: 130 09:51:45 -0.128990 0.001601 BFGS: 131 09:51:46 -0.129060 0.001703 BFGS: 132 09:51:46 -0.129067 0.001808 BFGS: 133 09:51:46 -0.129014 0.001841 BFGS: 134 09:51:46 -0.129015 0.001861 BFGS: 135 09:51:46 -0.129016 0.001862 BFGS: 136 09:51:46 -0.129027 0.001884 BFGS: 137 09:51:46 -0.129044 0.001947 BFGS: 138 09:51:46 -0.129068 0.002005 BFGS: 139 09:51:46 -0.129099 0.002059 BFGS: 140 09:51:46 -0.129137 0.002109 BFGS: 141 09:51:46 -0.129183 0.002152 BFGS: 142 09:51:46 -0.129235 0.002187 BFGS: 143 09:51:46 -0.129352 0.002218 BFGS: 144 09:51:47 -0.129417 0.002237 BFGS: 145 09:51:47 -0.129507 0.002237 BFGS: 146 09:51:47 -0.129602 0.002218 BFGS: 147 09:51:47 -0.129737 0.002175 BFGS: 148 09:51:47 -0.129825 0.002098 BFGS: 149 09:51:47 -0.129959 0.002038 BFGS: 150 09:51:47 -0.130130 0.001909 BFGS: 151 09:51:47 -0.130271 0.002086 BFGS: 152 09:51:47 -0.130505 0.001796 BFGS: 153 09:51:47 -0.130566 0.001864 BFGS: 154 09:51:47 -0.130645 0.001742 BFGS: 155 09:51:47 -0.130751 0.001565 BFGS: 156 09:51:47 -0.130757 0.001519 BFGS: 157 09:51:47 -0.130759 0.001522 BFGS: 158 09:51:47 -0.130760 0.001571 BFGS: 159 09:51:48 -0.130761 0.001588 BFGS: 160 09:51:48 -0.130766 0.001641 BFGS: 161 09:51:48 -0.130777 0.001702 BFGS: 162 09:51:48 -0.130804 0.001791 BFGS: 163 09:51:48 -0.130819 0.001909 BFGS: 164 09:51:48 -0.130976 0.002002 BFGS: 165 09:51:48 -0.131262 0.001913 BFGS: 166 09:51:48 -0.131685 0.001424 BFGS: 167 09:51:48 -0.132056 0.000809 BFGS: 168 09:51:48 -0.132097 0.000828 BFGS: 169 09:51:48 -0.132099 0.000815 BFGS: 170 09:51:48 -0.132100 0.000809 BFGS: 171 09:51:49 -0.132100 0.000809 BFGS: 172 09:51:49 -0.132100 0.000807 BFGS: 173 09:51:49 -0.132100 0.000804 BFGS: 174 09:51:49 -0.132100 0.000800 BFGS: 175 09:51:49 -0.132100 0.000792 BFGS: 176 09:51:49 -0.132101 0.000776 BFGS: 177 09:51:49 -0.132104 0.000747 BFGS: 178 09:51:49 -0.132111 0.000687 BFGS: 179 09:51:49 -0.132074 0.000569 BFGS: 180 09:51:49 -0.132103 0.000499 BFGS: 181 09:51:49 -0.132137 0.000490 BFGS: 182 09:51:50 -0.132171 0.000400 BFGS: 183 09:51:50 -0.132197 0.000356 BFGS: 184 09:51:50 -0.132199 0.000349 BFGS: 185 09:51:50 -0.132198 0.000345 BFGS: 186 09:51:50 -0.132198 0.000345 BFGS: 187 09:51:50 -0.132197 0.000345 BFGS: 188 09:51:50 -0.132197 0.000344 BFGS: 189 09:51:50 -0.132197 0.000339 BFGS: 190 09:51:50 -0.132197 0.000325 BFGS: 191 09:51:50 -0.132199 0.000290 BFGS: 192 09:51:50 -0.132203 0.000216 BFGS: 193 09:51:50 -0.132155 0.000172 BFGS: 194 09:51:50 -0.132163 0.000202 BFGS: 195 09:51:50 -0.132166 0.000166 BFGS: 196 09:51:50 -0.132167 0.000164 BFGS: 197 09:51:50 -0.132167 0.000165 BFGS: 198 09:51:50 -0.132167 0.000164 BFGS: 199 09:51:50 -0.132167 0.000164 BFGS: 200 09:51:50 -0.132167 0.000164 BFGS: 201 09:51:50 -0.132167 0.000163 BFGS: 202 09:51:50 -0.132167 0.000161 BFGS: 203 09:51:50 -0.132167 0.000158 BFGS: 204 09:51:50 -0.132168 0.000151 BFGS: 205 09:51:50 -0.132171 0.000143 BFGS: 206 09:51:50 -0.132174 0.000149 BFGS: 207 09:51:51 -0.132176 0.000121 BFGS: 208 09:51:51 -0.132177 0.000122 BFGS: 209 09:51:51 -0.132178 0.000123 BFGS: 210 09:51:51 -0.132178 0.000123 BFGS: 211 09:51:51 -0.132178 0.000124 BFGS: 212 09:51:51 -0.132178 0.000124 BFGS: 213 09:51:51 -0.132178 0.000124 BFGS: 214 09:51:51 -0.132178 0.000124 BFGS: 215 09:51:51 -0.132178 0.000123 BFGS: 216 09:51:51 -0.132178 0.000117 BFGS: 217 09:51:51 -0.132177 0.000100 BFGS: 218 09:51:51 -0.132178 0.000066 BFGS: 219 09:51:51 -0.132175 0.000050 BFGS: 220 09:51:51 -0.132011 0.000035 BFGS: 221 09:51:51 -0.132008 0.000041 BFGS: 222 09:51:51 -0.132011 0.000002 BFGS: 223 09:51:51 -0.132011 0.000001 BFGS: 224 09:51:51 -0.132011 0.000000 BFGS: 225 09:51:51 -0.132011 0.000000 BFGS: 226 09:51:51 -0.132011 0.000000 BFGS: 227 09:51:51 -0.132011 0.000000 Minimization converged after 227 steps. Maximum force component: 7.1481081477097605e-09 eV/Angstrom Maximum stress component: 4.7243217495057644e-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'] basis = [[0.00000000e+00 5.00000000e-01 7.50000038e-01] [5.00000000e-01 2.95487179e-34 2.49999962e-01] [7.30985113e-01 8.53967532e-01 2.49999952e-01] [2.69014887e-01 1.46032468e-01 2.49999952e-01] [8.53967532e-01 2.69014887e-01 7.50000048e-01] [1.46032468e-01 7.30985113e-01 7.50000048e-01] [3.24338531e-01 7.82949594e-01 2.50000025e-01] [6.75661469e-01 2.17050406e-01 2.50000025e-01] [7.82949594e-01 6.75661469e-01 7.49999975e-01] [2.17050406e-01 3.24338531e-01 7.49999975e-01] [9.86864698e-01 1.44577921e-01 2.50000043e-01] [1.31353016e-02 8.55422079e-01 2.50000043e-01] [1.44577921e-01 1.31353016e-02 7.49999957e-01] [8.55422079e-01 9.86864698e-01 7.49999957e-01] [4.29427447e-01 3.77103754e-01 2.49999991e-01] [5.70572553e-01 6.22896246e-01 2.49999991e-01] [3.77103754e-01 5.70572553e-01 7.50000009e-01] [6.22896246e-01 4.29427447e-01 7.50000009e-01] [1.84882529e-01 5.28617252e-01 2.49999991e-01] [8.15117471e-01 4.71382748e-01 2.49999991e-01] [5.28617252e-01 8.15117471e-01 7.50000009e-01] [4.71382748e-01 1.84882529e-01 7.50000009e-01]] cellpar = Cell([[10.102608922736298, -8.456537988689032e-18, -8.200125338702153e-35], [8.456537988689038e-18, 10.102608922736291, -1.8677213504903434e-18], [3.5821068427592553e-35, -8.37970830599126e-19, 4.274537893064325]]) forces = [[-5.99018835e-44 1.40129910e-27 -7.14810815e-09] [-2.91853756e-33 -1.40129910e-27 7.14810815e-09] [ 2.83498778e-09 5.24553414e-10 4.04135351e-09] [-2.83498778e-09 -5.24553414e-10 4.04135351e-09] [ 5.24553414e-10 -2.83498778e-09 -4.04135351e-09] [-5.24553414e-10 2.83498778e-09 -4.04135351e-09] [-1.04349256e-09 -8.76188984e-10 1.54583259e-09] [ 1.04349256e-09 8.76188984e-10 1.54583259e-09] [-8.76188984e-10 1.04349256e-09 -1.54583259e-09] [ 8.76188984e-10 -1.04349256e-09 -1.54583259e-09] [ 4.99029217e-10 3.29275457e-09 -4.95807224e-09] [-4.99029217e-10 -3.29275457e-09 -4.95807224e-09] [ 3.29275457e-09 -4.99029217e-10 4.95807224e-09] [-3.29275457e-09 4.99029217e-10 4.95807224e-09] [ 1.98234085e-09 5.76640067e-09 2.38056880e-09] [-1.98234085e-09 -5.76640067e-09 2.38056880e-09] [ 5.76640067e-09 -1.98234085e-09 -2.38056880e-09] [-5.76640067e-09 1.98234085e-09 -2.38056880e-09] [ 3.05411731e-09 1.27489235e-09 6.11775432e-09] [-3.05411731e-09 -1.27489235e-09 6.11775432e-09] [ 1.27489235e-09 -3.05411731e-09 -6.11775432e-09] [-1.27489235e-09 3.05411731e-09 -6.11775432e-09]] stress = [ 4.72432175e-11 4.72432175e-11 -4.65384947e-11 1.11495613e-36 -4.65721927e-46 2.95699808e-45] energy per atom = -0.006000514787245362 =============================================== 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.