element(s): ['Te'] AFLOW prototype label: A_oP4_26_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1928', '1.4212917', '2.8468429', '0.52848987', '0.76041348', '0.98792313', '0.0095865201'] model name: Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Te'] representative atom coordinates = [[0. 0.52848987 0.76041348] [0. 0.98792313 0.00958652]] spacegroup = 26 cell = [[3.1928, 0, 0], [0, 4.5379, 0], [0, 0, 9.0894]] ========================================= Step Time Energy fmax BFGS: 0 17:03:18 -8.558849 0.5170 BFGS: 1 17:03:18 -8.574587 0.4668 BFGS: 2 17:03:18 -8.630745 0.2510 BFGS: 3 17:03:18 -8.639412 0.1621 BFGS: 4 17:03:18 -8.642122 0.1829 BFGS: 5 17:03:18 -8.647079 0.1827 BFGS: 6 17:03:18 -8.651412 0.1208 BFGS: 7 17:03:18 -8.653407 0.0449 BFGS: 8 17:03:18 -8.653883 0.0241 BFGS: 9 17:03:18 -8.653941 0.0201 BFGS: 10 17:03:18 -8.653980 0.0198 BFGS: 11 17:03:18 -8.654190 0.0260 BFGS: 12 17:03:18 -8.654961 0.0573 BFGS: 13 17:03:18 -8.594865 1.3940 BFGS: 14 17:03:18 -8.655246 0.0550 BFGS: 15 17:03:18 -8.655463 0.0520 BFGS: 16 17:03:18 -8.657279 0.0524 BFGS: 17 17:03:18 -8.657965 0.0660 BFGS: 18 17:03:18 -8.508218 1.3478 BFGS: 19 17:03:18 -8.658408 0.0633 BFGS: 20 17:03:18 -8.658734 0.0609 BFGS: 21 17:03:18 -8.595965 1.3806 BFGS: 22 17:03:18 -8.659191 0.0557 BFGS: 23 17:03:18 -8.659451 0.0541 BFGS: 24 17:03:18 -8.660371 0.0551 BFGS: 25 17:03:18 -8.660609 0.3739 BFGS: 26 17:03:18 -8.618711 0.8145 BFGS: 27 17:03:18 -8.660951 0.0958 BFGS: 28 17:03:18 -8.661087 0.0495 BFGS: 29 17:03:18 -8.658148 0.7939 BFGS: 30 17:03:18 -8.661110 0.0444 BFGS: 31 17:03:18 -8.661130 0.0434 BFGS: 32 17:03:18 -8.648447 1.3834 BFGS: 33 17:03:18 -8.661175 0.0471 BFGS: 34 17:03:18 -8.661302 0.3319 BFGS: 35 17:03:18 -8.661187 0.0353 BFGS: 36 17:03:18 -8.661194 0.0325 BFGS: 37 17:03:18 -8.661347 0.0992 BFGS: 38 17:03:18 -8.660974 0.6381 BFGS: 39 17:03:18 -8.661364 0.1276 BFGS: 40 17:03:18 -8.661406 0.2547 BFGS: 41 17:03:18 -8.659250 1.1993 BFGS: 42 17:03:18 -8.661330 0.3481 BFGS: 43 17:03:18 -8.661355 0.1303 BFGS: 44 17:03:18 -8.661370 0.1600 BFGS: 45 17:03:18 -8.659880 0.8193 BFGS: 46 17:03:19 -8.661369 0.1892 BFGS: 47 17:03:19 -8.661408 0.0924 BFGS: 48 17:03:19 -8.661371 0.2347 BFGS: 49 17:03:19 -8.629820 0.8408 BFGS: 50 17:03:19 -8.658733 0.7699 BFGS: 51 17:03:19 -8.631605 0.8311 BFGS: 52 17:03:19 -8.654405 0.7793 BFGS: 53 17:03:19 -8.639541 0.8229 BFGS: 54 17:03:19 -8.656107 0.7785 BFGS: 55 17:03:19 -8.635328 0.8215 BFGS: 56 17:03:19 -8.657027 0.7733 BFGS: 57 17:03:19 -8.636609 0.8301 BFGS: 58 17:03:19 -8.654266 0.7836 BFGS: 59 17:03:19 -8.637728 0.8168 BFGS: 60 17:03:19 -8.658818 0.7668 BFGS: 61 17:03:19 -8.634532 0.8347 BFGS: 62 17:03:19 -8.652979 0.7870 BFGS: 63 17:03:19 -8.639299 0.8138 BFGS: 64 17:03:19 -8.660077 0.7611 BFGS: 65 17:03:19 -8.633042 0.8380 BFGS: 66 17:03:19 -8.652080 0.7894 BFGS: 67 17:03:19 -8.640324 0.8119 BFGS: 68 17:03:19 -8.660884 0.6157 BFGS: 69 17:03:19 -8.631958 0.8405 BFGS: 70 17:03:19 -8.652911 0.7873 BFGS: 71 17:03:19 -8.639050 0.8146 BFGS: 72 17:03:19 -8.660274 0.7360 BFGS: 73 17:03:19 -8.632640 0.8388 BFGS: 74 17:03:19 -8.652185 0.7892 BFGS: 75 17:03:19 -8.639848 0.8130 BFGS: 76 17:03:19 -8.660915 0.5987 BFGS: 77 17:03:19 -8.631732 0.8411 BFGS: 78 17:03:19 -8.653114 0.7869 BFGS: 79 17:03:19 -8.638438 0.8160 BFGS: 80 17:03:19 -8.660220 0.7396 BFGS: 81 17:03:19 -8.632511 0.8392 BFGS: 82 17:03:19 -8.652219 0.7893 BFGS: 83 17:03:19 -8.639469 0.8139 BFGS: 84 17:03:19 -8.660998 0.5461 BFGS: 85 17:03:19 -8.635944 0.8314 BFGS: 86 17:03:19 -8.654846 0.7825 BFGS: 87 17:03:19 -8.635760 0.8214 BFGS: 88 17:03:19 -8.658720 0.7695 BFGS: 89 17:03:19 -8.633976 0.8361 BFGS: 90 17:03:19 -8.653107 0.7871 BFGS: 91 17:03:19 -8.637989 0.8168 BFGS: 92 17:03:19 -8.660402 0.7059 BFGS: 93 17:03:19 -8.632009 0.8407 BFGS: 94 17:03:19 -8.652480 0.7889 BFGS: 95 17:03:20 -8.638673 0.8157 BFGS: 96 17:03:20 -8.660955 0.5470 BFGS: 97 17:03:20 -8.635397 0.8329 BFGS: 98 17:03:20 -8.654911 0.7826 BFGS: 99 17:03:20 -8.635223 0.8226 BFGS: 100 17:03:20 -8.658842 0.7751 BFGS: 101 17:03:20 -8.633545 0.8373 BFGS: 102 17:03:20 -8.653020 0.7876 BFGS: 103 17:03:20 -8.637668 0.8178 BFGS: 104 17:03:20 -8.660639 0.6481 BFGS: 105 17:03:20 -8.631430 0.8423 BFGS: 106 17:03:20 -8.652996 0.7878 BFGS: 107 17:03:20 -8.637550 0.8182 BFGS: 108 17:03:20 -8.660710 0.6264 BFGS: 109 17:03:20 -8.631243 0.8428 BFGS: 110 17:03:20 -8.653213 0.7873 BFGS: 111 17:03:20 -8.637107 0.8192 BFGS: 112 17:03:20 -8.660591 0.6533 BFGS: 113 17:03:20 -8.631295 0.8427 BFGS: 114 17:03:20 -8.653034 0.7879 BFGS: 115 17:03:20 -8.637201 0.8191 BFGS: 116 17:03:20 -8.660791 0.6020 BFGS: 117 17:03:20 -8.630949 0.8437 BFGS: 118 17:03:20 -8.653505 0.7868 BFGS: 119 17:03:20 -8.636416 0.8208 BFGS: 120 17:03:20 -8.660457 0.6772 BFGS: 121 17:03:20 -8.631257 0.8430 BFGS: 122 17:03:20 -8.652931 0.7884 BFGS: 123 17:03:20 -8.637048 0.8196 BFGS: 124 17:03:20 -8.660945 0.4812 BFGS: 125 17:03:20 -8.643154 0.8145 BFGS: 126 17:03:20 -8.658192 0.7746 BFGS: 127 17:03:20 -8.629497 0.8342 BFGS: 128 17:03:20 -8.656015 0.7793 BFGS: 129 17:03:20 -8.635823 0.8327 BFGS: 130 17:03:20 -8.655224 0.7827 BFGS: 131 17:03:20 -8.633665 0.8260 BFGS: 132 17:03:20 -8.659022 0.7903 BFGS: 133 17:03:20 -8.632529 0.8405 BFGS: 134 17:03:20 -8.652932 0.7888 BFGS: 135 17:03:20 -8.636690 0.8203 BFGS: 136 17:03:20 -8.661032 0.3374 BFGS: 137 17:03:20 -8.654325 0.7860 BFGS: 138 17:03:20 -8.661152 0.0429 BFGS: 139 17:03:20 -8.661215 0.2190 BFGS: 140 17:03:20 -8.661175 0.0594 BFGS: 141 17:03:20 -8.661176 0.0617 BFGS: 142 17:03:20 -8.661181 0.0840 BFGS: 143 17:03:20 -8.661183 0.0852 BFGS: 144 17:03:20 -8.661209 0.0880 BFGS: 145 17:03:21 -8.661216 0.0819 BFGS: 146 17:03:21 -8.661223 0.0961 BFGS: 147 17:03:21 -8.641433 1.4011 BFGS: 148 17:03:21 -8.661231 0.0505 BFGS: 149 17:03:21 -8.661236 0.0666 BFGS: 150 17:03:21 -8.661242 0.0686 BFGS: 151 17:03:21 -8.661261 0.0554 BFGS: 152 17:03:21 -8.661265 0.0446 BFGS: 153 17:03:21 -8.661267 0.0380 BFGS: 154 17:03:21 -8.661268 0.0354 BFGS: 155 17:03:21 -8.661342 0.2524 BFGS: 156 17:03:21 -8.661271 0.0323 BFGS: 157 17:03:21 -8.661273 0.0319 BFGS: 158 17:03:21 -8.661343 0.3471 BFGS: 159 17:03:21 -8.659479 0.7953 BFGS: 160 17:03:21 -8.661243 0.4364 BFGS: 161 17:03:21 -8.661279 0.0444 BFGS: 162 17:03:21 -8.661284 0.0354 BFGS: 163 17:03:21 -8.661289 0.0319 BFGS: 164 17:03:21 -8.661321 0.1001 BFGS: 165 17:03:21 -8.661374 0.1905 BFGS: 166 17:03:21 -8.661365 0.1403 BFGS: 167 17:03:21 -8.661357 0.3096 BFGS: 168 17:03:21 -8.661272 0.4067 BFGS: 169 17:03:21 -8.661401 0.0417 BFGS: 170 17:03:21 -8.661402 0.0291 BFGS: 171 17:03:21 -8.661402 0.0219 BFGS: 172 17:03:21 -8.661402 0.0186 BFGS: 173 17:03:21 -8.661403 0.0206 BFGS: 174 17:03:21 -8.661459 0.2375 BFGS: 175 17:03:21 -8.661403 0.0188 BFGS: 176 17:03:21 -8.661404 0.0186 BFGS: 177 17:03:21 -8.661433 0.0824 BFGS: 178 17:03:21 -8.661476 0.2526 BFGS: 179 17:03:21 -8.661390 0.0438 BFGS: 180 17:03:21 -8.661393 0.0357 BFGS: 181 17:03:21 -8.661402 0.0170 BFGS: 182 17:03:21 -8.661436 0.0737 BFGS: 183 17:03:21 -8.660893 0.8100 BFGS: 184 17:03:21 -8.661465 0.1103 BFGS: 185 17:03:21 -8.661506 0.0895 BFGS: 186 17:03:21 -8.661045 0.6835 BFGS: 187 17:03:21 -8.661500 0.1812 BFGS: 188 17:03:21 -8.661516 0.1178 BFGS: 189 17:03:21 -8.661521 0.0305 BFGS: 190 17:03:21 -8.661522 0.0175 BFGS: 191 17:03:21 -8.661522 0.0069 BFGS: 192 17:03:21 -8.661522 0.0089 BFGS: 193 17:03:21 -8.661522 0.0116 BFGS: 194 17:03:21 -8.661523 0.0155 BFGS: 195 17:03:22 -8.661523 0.0203 BFGS: 196 17:03:22 -8.661524 0.0211 BFGS: 197 17:03:22 -8.661525 0.0137 BFGS: 198 17:03:22 -8.661525 0.0044 BFGS: 199 17:03:22 -8.661525 0.0029 BFGS: 200 17:03:22 -8.661525 0.0028 BFGS: 201 17:03:22 -8.661525 0.0032 BFGS: 202 17:03:22 -8.661525 0.0059 BFGS: 203 17:03:22 -8.661525 0.0103 BFGS: 204 17:03:22 -8.661526 0.0163 BFGS: 205 17:03:22 -8.661527 0.0217 BFGS: 206 17:03:22 -8.661528 0.0207 BFGS: 207 17:03:22 -8.661529 0.0109 BFGS: 208 17:03:22 -8.661530 0.0022 BFGS: 209 17:03:22 -8.661530 0.0001 BFGS: 210 17:03:22 -8.661530 0.0000 BFGS: 211 17:03:22 -8.661530 0.0000 BFGS: 212 17:03:22 -8.661530 0.0000 BFGS: 213 17:03:22 -8.661530 0.0000 BFGS: 214 17:03:22 -8.661530 0.0000 BFGS: 215 17:03:22 -8.661530 0.0000 BFGS: 216 17:03:22 -8.661530 0.0000 BFGS: 217 17:03:22 -8.661530 0.0000 BFGS: 218 17:03:22 -8.661530 0.0000 BFGS: 219 17:03:22 -8.661530 0.0000 Minimization converged after 219 steps. Maximum force component: 7.099649222686023e-09 eV/Angstrom Maximum stress component: 3.615507665742598e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 5.00000000e-01 7.53315060e-01] [0.00000000e+00 5.00000000e-01 2.53315060e-01] [3.04122797e-34 1.00000000e+00 1.66849401e-02] [0.00000000e+00 2.27670978e-11 5.16684940e-01]] cellpar = Cell([3.2364278639826547, 4.570409357212716, 9.184978923194146]) forces = [[ 0.00000000e+00 -4.03198742e-09 -7.09964805e-09] [ 0.00000000e+00 4.03198742e-09 -7.09964805e-09] [ 0.00000000e+00 -3.57564359e-09 7.09964922e-09] [ 0.00000000e+00 3.57564359e-09 7.09964922e-09]] stress = [1.03728513e-11 3.61550767e-11 2.31236124e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.1653824387491882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP4_26_2a, while relaxed is A_oP2_51_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.