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 17:35:03 -0.124525 0.0040 BFGS: 1 17:35:03 -0.124526 0.0040 BFGS: 2 17:35:03 -0.125619 0.0019 BFGS: 3 17:35:03 -0.126033 0.0025 BFGS: 4 17:35:03 -0.126051 0.0027 BFGS: 5 17:35:03 -0.126052 0.0027 BFGS: 6 17:35:03 -0.126069 0.0030 BFGS: 7 17:35:03 -0.126098 0.0032 BFGS: 8 17:35:03 -0.126236 0.0034 BFGS: 9 17:35:03 -0.126344 0.0034 BFGS: 10 17:35:03 -0.126538 0.0028 BFGS: 11 17:35:03 -0.126755 0.0019 BFGS: 12 17:35:03 -0.126858 0.0015 BFGS: 13 17:35:03 -0.126869 0.0014 BFGS: 14 17:35:04 -0.126869 0.0014 BFGS: 15 17:35:04 -0.126870 0.0014 BFGS: 16 17:35:04 -0.126873 0.0013 BFGS: 17 17:35:04 -0.126880 0.0012 BFGS: 18 17:35:04 -0.126896 0.0011 BFGS: 19 17:35:04 -0.126879 0.0010 BFGS: 20 17:35:04 -0.126964 0.0011 BFGS: 21 17:35:04 -0.127084 0.0011 BFGS: 22 17:35:04 -0.127186 0.0013 BFGS: 23 17:35:04 -0.127219 0.0014 BFGS: 24 17:35:04 -0.127281 0.0013 BFGS: 25 17:35:04 -0.127281 0.0013 BFGS: 26 17:35:04 -0.127281 0.0013 BFGS: 27 17:35:04 -0.127282 0.0012 BFGS: 28 17:35:04 -0.127284 0.0011 BFGS: 29 17:35:04 -0.127240 0.0010 BFGS: 30 17:35:04 -0.127259 0.0009 BFGS: 31 17:35:04 -0.127299 0.0009 BFGS: 32 17:35:04 -0.127365 0.0009 BFGS: 33 17:35:04 -0.127426 0.0011 BFGS: 34 17:35:04 -0.127446 0.0012 BFGS: 35 17:35:04 -0.127450 0.0011 BFGS: 36 17:35:04 -0.127451 0.0011 BFGS: 37 17:35:04 -0.127451 0.0010 BFGS: 38 17:35:04 -0.127451 0.0010 BFGS: 39 17:35:04 -0.127453 0.0009 BFGS: 40 17:35:04 -0.127460 0.0009 BFGS: 41 17:35:04 -0.127473 0.0009 BFGS: 42 17:35:04 -0.127503 0.0009 BFGS: 43 17:35:04 -0.127544 0.0009 BFGS: 44 17:35:04 -0.127573 0.0009 BFGS: 45 17:35:04 -0.127581 0.0009 BFGS: 46 17:35:04 -0.127582 0.0009 BFGS: 47 17:35:04 -0.127582 0.0009 BFGS: 48 17:35:04 -0.127582 0.0009 BFGS: 49 17:35:04 -0.127583 0.0009 BFGS: 50 17:35:04 -0.127586 0.0009 BFGS: 51 17:35:04 -0.127591 0.0009 BFGS: 52 17:35:04 -0.127608 0.0009 BFGS: 53 17:35:04 -0.127640 0.0008 BFGS: 54 17:35:04 -0.127605 0.0010 BFGS: 55 17:35:04 -0.127642 0.0009 BFGS: 56 17:35:04 -0.127651 0.0008 BFGS: 57 17:35:04 -0.127652 0.0008 BFGS: 58 17:35:04 -0.127652 0.0008 BFGS: 59 17:35:04 -0.127652 0.0008 BFGS: 60 17:35:04 -0.127653 0.0008 BFGS: 61 17:35:04 -0.127655 0.0008 BFGS: 62 17:35:04 -0.127660 0.0007 BFGS: 63 17:35:04 -0.127672 0.0008 BFGS: 64 17:35:04 -0.127695 0.0008 BFGS: 65 17:35:04 -0.127737 0.0008 BFGS: 66 17:35:05 -0.127834 0.0008 BFGS: 67 17:35:05 -0.127882 0.0009 BFGS: 68 17:35:05 -0.127883 0.0009 BFGS: 69 17:35:05 -0.127883 0.0008 BFGS: 70 17:35:05 -0.127883 0.0008 BFGS: 71 17:35:05 -0.127884 0.0008 BFGS: 72 17:35:05 -0.127885 0.0008 BFGS: 73 17:35:05 -0.127891 0.0007 BFGS: 74 17:35:05 -0.127901 0.0006 BFGS: 75 17:35:05 -0.127925 0.0006 BFGS: 76 17:35:05 -0.127972 0.0007 BFGS: 77 17:35:05 -0.128017 0.0008 BFGS: 78 17:35:05 -0.128104 0.0009 BFGS: 79 17:35:05 -0.128111 0.0009 BFGS: 80 17:35:05 -0.128112 0.0008 BFGS: 81 17:35:05 -0.128112 0.0008 BFGS: 82 17:35:05 -0.128112 0.0008 BFGS: 83 17:35:05 -0.128114 0.0007 BFGS: 84 17:35:05 -0.128117 0.0007 BFGS: 85 17:35:05 -0.128125 0.0007 BFGS: 86 17:35:06 -0.128139 0.0007 BFGS: 87 17:35:06 -0.128177 0.0009 BFGS: 88 17:35:06 -0.128235 0.0010 BFGS: 89 17:35:06 -0.128397 0.0010 BFGS: 90 17:35:06 -0.128444 0.0010 BFGS: 91 17:35:06 -0.128433 0.0009 BFGS: 92 17:35:06 -0.128449 0.0010 BFGS: 93 17:35:06 -0.128450 0.0009 BFGS: 94 17:35:06 -0.128450 0.0009 BFGS: 95 17:35:06 -0.128450 0.0009 BFGS: 96 17:35:06 -0.128451 0.0008 BFGS: 97 17:35:06 -0.128453 0.0008 BFGS: 98 17:35:06 -0.128460 0.0008 BFGS: 99 17:35:06 -0.128473 0.0008 BFGS: 100 17:35:06 -0.128508 0.0007 BFGS: 101 17:35:06 -0.128500 0.0006 BFGS: 102 17:35:07 -0.128538 0.0006 BFGS: 103 17:35:07 -0.128561 0.0005 BFGS: 104 17:35:07 -0.128562 0.0005 BFGS: 105 17:35:07 -0.128562 0.0005 BFGS: 106 17:35:07 -0.128562 0.0005 BFGS: 107 17:35:07 -0.128562 0.0005 BFGS: 108 17:35:07 -0.128563 0.0005 BFGS: 109 17:35:07 -0.128566 0.0005 BFGS: 110 17:35:07 -0.128572 0.0005 BFGS: 111 17:35:07 -0.128584 0.0005 BFGS: 112 17:35:07 -0.128604 0.0007 BFGS: 113 17:35:08 -0.128626 0.0007 BFGS: 114 17:35:08 -0.128633 0.0006 BFGS: 115 17:35:08 -0.128635 0.0005 BFGS: 116 17:35:08 -0.128635 0.0005 BFGS: 117 17:35:08 -0.128635 0.0005 BFGS: 118 17:35:08 -0.128636 0.0004 BFGS: 119 17:35:08 -0.128637 0.0004 BFGS: 120 17:35:08 -0.128640 0.0004 BFGS: 121 17:35:08 -0.128645 0.0004 BFGS: 122 17:35:08 -0.128660 0.0004 BFGS: 123 17:35:08 -0.128695 0.0006 BFGS: 124 17:35:08 -0.128736 0.0008 BFGS: 125 17:35:08 -0.128774 0.0010 BFGS: 126 17:35:08 -0.128814 0.0011 BFGS: 127 17:35:08 -0.128850 0.0013 BFGS: 128 17:35:08 -0.128938 0.0014 BFGS: 129 17:35:09 -0.128967 0.0015 BFGS: 130 17:35:09 -0.128990 0.0016 BFGS: 131 17:35:09 -0.129060 0.0017 BFGS: 132 17:35:09 -0.129067 0.0018 BFGS: 133 17:35:09 -0.129014 0.0018 BFGS: 134 17:35:09 -0.129015 0.0019 BFGS: 135 17:35:09 -0.129016 0.0019 BFGS: 136 17:35:09 -0.129027 0.0019 BFGS: 137 17:35:09 -0.129044 0.0019 BFGS: 138 17:35:09 -0.129068 0.0020 BFGS: 139 17:35:09 -0.129099 0.0021 BFGS: 140 17:35:09 -0.129137 0.0021 BFGS: 141 17:35:09 -0.129183 0.0022 BFGS: 142 17:35:09 -0.129235 0.0022 BFGS: 143 17:35:09 -0.129352 0.0022 BFGS: 144 17:35:09 -0.129417 0.0022 BFGS: 145 17:35:09 -0.129507 0.0022 BFGS: 146 17:35:09 -0.129602 0.0022 BFGS: 147 17:35:09 -0.129737 0.0022 BFGS: 148 17:35:09 -0.129825 0.0021 BFGS: 149 17:35:09 -0.129959 0.0020 BFGS: 150 17:35:09 -0.130130 0.0019 BFGS: 151 17:35:09 -0.130271 0.0021 BFGS: 152 17:35:09 -0.130505 0.0018 BFGS: 153 17:35:09 -0.130566 0.0019 BFGS: 154 17:35:09 -0.130645 0.0017 BFGS: 155 17:35:09 -0.130751 0.0016 BFGS: 156 17:35:09 -0.130757 0.0015 BFGS: 157 17:35:09 -0.130759 0.0015 BFGS: 158 17:35:09 -0.130760 0.0016 BFGS: 159 17:35:09 -0.130761 0.0016 BFGS: 160 17:35:09 -0.130766 0.0016 BFGS: 161 17:35:09 -0.130777 0.0017 BFGS: 162 17:35:09 -0.130804 0.0018 BFGS: 163 17:35:09 -0.130819 0.0019 BFGS: 164 17:35:09 -0.130976 0.0020 BFGS: 165 17:35:09 -0.131262 0.0019 BFGS: 166 17:35:09 -0.131685 0.0014 BFGS: 167 17:35:09 -0.132056 0.0008 BFGS: 168 17:35:09 -0.132097 0.0008 BFGS: 169 17:35:10 -0.132099 0.0008 BFGS: 170 17:35:10 -0.132100 0.0008 BFGS: 171 17:35:10 -0.132100 0.0008 BFGS: 172 17:35:10 -0.132100 0.0008 BFGS: 173 17:35:10 -0.132100 0.0008 BFGS: 174 17:35:10 -0.132100 0.0008 BFGS: 175 17:35:10 -0.132100 0.0008 BFGS: 176 17:35:10 -0.132101 0.0008 BFGS: 177 17:35:10 -0.132104 0.0007 BFGS: 178 17:35:10 -0.132111 0.0007 BFGS: 179 17:35:10 -0.132074 0.0006 BFGS: 180 17:35:10 -0.132103 0.0005 BFGS: 181 17:35:10 -0.132137 0.0005 BFGS: 182 17:35:10 -0.132171 0.0004 BFGS: 183 17:35:10 -0.132197 0.0004 BFGS: 184 17:35:10 -0.132199 0.0003 BFGS: 185 17:35:10 -0.132198 0.0003 BFGS: 186 17:35:10 -0.132198 0.0003 BFGS: 187 17:35:10 -0.132197 0.0003 BFGS: 188 17:35:10 -0.132197 0.0003 BFGS: 189 17:35:10 -0.132197 0.0003 BFGS: 190 17:35:10 -0.132197 0.0003 BFGS: 191 17:35:10 -0.132199 0.0003 BFGS: 192 17:35:10 -0.132203 0.0002 BFGS: 193 17:35:10 -0.132155 0.0002 BFGS: 194 17:35:10 -0.132163 0.0002 BFGS: 195 17:35:10 -0.132166 0.0002 BFGS: 196 17:35:10 -0.132167 0.0002 BFGS: 197 17:35:10 -0.132167 0.0002 BFGS: 198 17:35:10 -0.132167 0.0002 BFGS: 199 17:35:10 -0.132167 0.0002 BFGS: 200 17:35:10 -0.132167 0.0002 BFGS: 201 17:35:10 -0.132167 0.0002 BFGS: 202 17:35:10 -0.132167 0.0002 BFGS: 203 17:35:10 -0.132167 0.0002 BFGS: 204 17:35:10 -0.132168 0.0002 BFGS: 205 17:35:10 -0.132171 0.0001 BFGS: 206 17:35:10 -0.132174 0.0001 BFGS: 207 17:35:10 -0.132176 0.0001 BFGS: 208 17:35:10 -0.132177 0.0001 BFGS: 209 17:35:10 -0.132178 0.0001 BFGS: 210 17:35:10 -0.132178 0.0001 BFGS: 211 17:35:10 -0.132178 0.0001 BFGS: 212 17:35:10 -0.132178 0.0001 BFGS: 213 17:35:10 -0.132178 0.0001 BFGS: 214 17:35:10 -0.132178 0.0001 BFGS: 215 17:35:10 -0.132178 0.0001 BFGS: 216 17:35:10 -0.132178 0.0001 BFGS: 217 17:35:10 -0.132177 0.0001 BFGS: 218 17:35:10 -0.132178 0.0001 BFGS: 219 17:35:10 -0.132175 0.0001 BFGS: 220 17:35:10 -0.132011 0.0000 BFGS: 221 17:35:10 -0.132008 0.0000 BFGS: 222 17:35:10 -0.132011 0.0000 BFGS: 223 17:35:10 -0.132011 0.0000 BFGS: 224 17:35:10 -0.132011 0.0000 BFGS: 225 17:35:10 -0.132011 0.0000 BFGS: 226 17:35:10 -0.132011 0.0000 BFGS: 227 17:35:10 -0.132011 0.0000 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.