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_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_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 17:15:43 -8.558849 0.517020 BFGS: 1 17:15:43 -8.574587 0.466781 BFGS: 2 17:15:43 -8.630745 0.250973 BFGS: 3 17:15:43 -8.639412 0.162136 BFGS: 4 17:15:43 -8.642122 0.182855 BFGS: 5 17:15:43 -8.647079 0.182724 BFGS: 6 17:15:43 -8.651412 0.120808 BFGS: 7 17:15:44 -8.653407 0.044942 BFGS: 8 17:15:44 -8.653883 0.024145 BFGS: 9 17:15:44 -8.653941 0.020101 BFGS: 10 17:15:44 -8.653980 0.019796 BFGS: 11 17:15:44 -8.654190 0.026013 BFGS: 12 17:15:44 -8.654961 0.057324 BFGS: 13 17:15:45 -8.594865 1.393982 BFGS: 14 17:15:45 -8.655246 0.055047 BFGS: 15 17:15:45 -8.655463 0.052046 BFGS: 16 17:15:45 -8.657279 0.052352 BFGS: 17 17:15:45 -8.657965 0.065951 BFGS: 18 17:15:45 -8.508218 1.347780 BFGS: 19 17:15:45 -8.658408 0.063272 BFGS: 20 17:15:45 -8.658734 0.060919 BFGS: 21 17:15:45 -8.595965 1.380614 BFGS: 22 17:15:45 -8.659191 0.055739 BFGS: 23 17:15:45 -8.659451 0.054128 BFGS: 24 17:15:45 -8.660371 0.055138 BFGS: 25 17:15:45 -8.660609 0.373891 BFGS: 26 17:15:46 -8.618711 0.814485 BFGS: 27 17:15:46 -8.660951 0.095813 BFGS: 28 17:15:46 -8.661087 0.049474 BFGS: 29 17:15:46 -8.658148 0.793907 BFGS: 30 17:15:46 -8.661110 0.044426 BFGS: 31 17:15:46 -8.661130 0.043411 BFGS: 32 17:15:46 -8.648447 1.383439 BFGS: 33 17:15:46 -8.661175 0.047115 BFGS: 34 17:15:46 -8.661302 0.331877 BFGS: 35 17:15:46 -8.661187 0.035349 BFGS: 36 17:15:47 -8.661194 0.032500 BFGS: 37 17:15:47 -8.661347 0.099179 BFGS: 38 17:15:47 -8.660974 0.638131 BFGS: 39 17:15:47 -8.661364 0.127550 BFGS: 40 17:15:47 -8.661406 0.254684 BFGS: 41 17:15:47 -8.659250 1.199327 BFGS: 42 17:15:47 -8.661330 0.348051 BFGS: 43 17:15:47 -8.661355 0.130316 BFGS: 44 17:15:47 -8.661370 0.159996 BFGS: 45 17:15:47 -8.659880 0.819264 BFGS: 46 17:15:47 -8.661369 0.189219 BFGS: 47 17:15:47 -8.661408 0.092403 BFGS: 48 17:15:47 -8.661371 0.234652 BFGS: 49 17:15:47 -8.629820 0.840839 BFGS: 50 17:15:47 -8.658733 0.769931 BFGS: 51 17:15:47 -8.631605 0.831085 BFGS: 52 17:15:47 -8.654405 0.779291 BFGS: 53 17:15:47 -8.639541 0.822900 BFGS: 54 17:15:47 -8.656107 0.778460 BFGS: 55 17:15:47 -8.635328 0.821544 BFGS: 56 17:15:48 -8.657027 0.773256 BFGS: 57 17:15:48 -8.636609 0.830088 BFGS: 58 17:15:48 -8.654266 0.783566 BFGS: 59 17:15:48 -8.637728 0.816779 BFGS: 60 17:15:48 -8.658818 0.766844 BFGS: 61 17:15:48 -8.634532 0.834703 BFGS: 62 17:15:48 -8.652979 0.787034 BFGS: 63 17:15:48 -8.639299 0.813811 BFGS: 64 17:15:48 -8.660077 0.761069 BFGS: 65 17:15:48 -8.633042 0.837951 BFGS: 66 17:15:48 -8.652080 0.789426 BFGS: 67 17:15:48 -8.640324 0.811914 BFGS: 68 17:15:48 -8.660884 0.615703 BFGS: 69 17:15:48 -8.631958 0.840544 BFGS: 70 17:15:48 -8.652911 0.787308 BFGS: 71 17:15:48 -8.639050 0.814642 BFGS: 72 17:15:48 -8.660274 0.735955 BFGS: 73 17:15:48 -8.632640 0.838837 BFGS: 74 17:15:48 -8.652185 0.789241 BFGS: 75 17:15:49 -8.639848 0.813030 BFGS: 76 17:15:49 -8.660915 0.598692 BFGS: 77 17:15:49 -8.631732 0.841126 BFGS: 78 17:15:49 -8.653114 0.786886 BFGS: 79 17:15:49 -8.638438 0.815975 BFGS: 80 17:15:49 -8.660220 0.739578 BFGS: 81 17:15:49 -8.632511 0.839230 BFGS: 82 17:15:49 -8.652219 0.789275 BFGS: 83 17:15:49 -8.639469 0.813906 BFGS: 84 17:15:49 -8.660998 0.546128 BFGS: 85 17:15:49 -8.635944 0.831357 BFGS: 86 17:15:49 -8.654846 0.782500 BFGS: 87 17:15:49 -8.635760 0.821353 BFGS: 88 17:15:49 -8.658720 0.769502 BFGS: 89 17:15:49 -8.633976 0.836087 BFGS: 90 17:15:49 -8.653107 0.787126 BFGS: 91 17:15:49 -8.637989 0.816848 BFGS: 92 17:15:49 -8.660402 0.705935 BFGS: 93 17:15:49 -8.632009 0.840701 BFGS: 94 17:15:49 -8.652480 0.788856 BFGS: 95 17:15:49 -8.638673 0.815688 BFGS: 96 17:15:49 -8.660955 0.547003 BFGS: 97 17:15:49 -8.635397 0.832860 BFGS: 98 17:15:49 -8.654911 0.782601 BFGS: 99 17:15:49 -8.635223 0.822631 BFGS: 100 17:15:49 -8.658842 0.775090 BFGS: 101 17:15:49 -8.633545 0.837291 BFGS: 102 17:15:50 -8.653020 0.787644 BFGS: 103 17:15:50 -8.637668 0.817751 BFGS: 104 17:15:50 -8.660639 0.648102 BFGS: 105 17:15:50 -8.631430 0.842325 BFGS: 106 17:15:50 -8.652996 0.787809 BFGS: 107 17:15:50 -8.637550 0.818203 BFGS: 108 17:15:50 -8.660710 0.626378 BFGS: 109 17:15:50 -8.631243 0.842808 BFGS: 110 17:15:50 -8.653213 0.787339 BFGS: 111 17:15:50 -8.637107 0.819213 BFGS: 112 17:15:50 -8.660591 0.653287 BFGS: 113 17:15:50 -8.631295 0.842732 BFGS: 114 17:15:50 -8.653034 0.787912 BFGS: 115 17:15:50 -8.637201 0.819117 BFGS: 116 17:15:50 -8.660791 0.602029 BFGS: 117 17:15:50 -8.630949 0.843668 BFGS: 118 17:15:50 -8.653505 0.786794 BFGS: 119 17:15:50 -8.636416 0.820769 BFGS: 120 17:15:50 -8.660457 0.677168 BFGS: 121 17:15:50 -8.631257 0.842984 BFGS: 122 17:15:50 -8.652931 0.788401 BFGS: 123 17:15:50 -8.637048 0.819585 BFGS: 124 17:15:50 -8.660945 0.481171 BFGS: 125 17:15:50 -8.643154 0.814463 BFGS: 126 17:15:50 -8.658192 0.774619 BFGS: 127 17:15:51 -8.629497 0.834231 BFGS: 128 17:15:51 -8.656015 0.779262 BFGS: 129 17:15:51 -8.635823 0.832737 BFGS: 130 17:15:51 -8.655224 0.782681 BFGS: 131 17:15:51 -8.633665 0.825993 BFGS: 132 17:15:51 -8.659022 0.790276 BFGS: 133 17:15:51 -8.632529 0.840509 BFGS: 134 17:15:51 -8.652932 0.788828 BFGS: 135 17:15:51 -8.636690 0.820309 BFGS: 136 17:15:51 -8.661032 0.337383 BFGS: 137 17:15:51 -8.654325 0.785977 BFGS: 138 17:15:51 -8.661152 0.042940 BFGS: 139 17:15:51 -8.661215 0.218972 BFGS: 140 17:15:51 -8.661175 0.059384 BFGS: 141 17:15:51 -8.661176 0.061665 BFGS: 142 17:15:51 -8.661181 0.083983 BFGS: 143 17:15:51 -8.661183 0.085177 BFGS: 144 17:15:51 -8.661209 0.087953 BFGS: 145 17:15:51 -8.661216 0.081926 BFGS: 146 17:15:51 -8.661223 0.096145 BFGS: 147 17:15:51 -8.641433 1.401079 BFGS: 148 17:15:51 -8.661231 0.050454 BFGS: 149 17:15:51 -8.661236 0.066648 BFGS: 150 17:15:51 -8.661242 0.068603 BFGS: 151 17:15:51 -8.661261 0.055432 BFGS: 152 17:15:51 -8.661265 0.044629 BFGS: 153 17:15:51 -8.661267 0.038014 BFGS: 154 17:15:51 -8.661268 0.035431 BFGS: 155 17:15:52 -8.661342 0.252428 BFGS: 156 17:15:52 -8.661271 0.032313 BFGS: 157 17:15:52 -8.661273 0.031866 BFGS: 158 17:15:52 -8.661343 0.347063 BFGS: 159 17:15:52 -8.659479 0.795298 BFGS: 160 17:15:52 -8.661243 0.436446 BFGS: 161 17:15:52 -8.661279 0.044395 BFGS: 162 17:15:52 -8.661284 0.035422 BFGS: 163 17:15:52 -8.661289 0.031850 BFGS: 164 17:15:52 -8.661321 0.100119 BFGS: 165 17:15:52 -8.661374 0.190544 BFGS: 166 17:15:52 -8.661365 0.140337 BFGS: 167 17:15:52 -8.661357 0.309603 BFGS: 168 17:15:52 -8.661272 0.406745 BFGS: 169 17:15:52 -8.661401 0.041703 BFGS: 170 17:15:52 -8.661402 0.029051 BFGS: 171 17:15:52 -8.661402 0.021851 BFGS: 172 17:15:52 -8.661402 0.018559 BFGS: 173 17:15:52 -8.661403 0.020559 BFGS: 174 17:15:52 -8.661459 0.237479 BFGS: 175 17:15:52 -8.661403 0.018772 BFGS: 176 17:15:52 -8.661404 0.018625 BFGS: 177 17:15:52 -8.661433 0.082358 BFGS: 178 17:15:52 -8.661476 0.252644 BFGS: 179 17:15:52 -8.661390 0.043753 BFGS: 180 17:15:52 -8.661393 0.035712 BFGS: 181 17:15:52 -8.661402 0.017046 BFGS: 182 17:15:52 -8.661436 0.073670 BFGS: 183 17:15:52 -8.660893 0.809982 BFGS: 184 17:15:53 -8.661465 0.110275 BFGS: 185 17:15:53 -8.661506 0.089509 BFGS: 186 17:15:53 -8.661045 0.683512 BFGS: 187 17:15:53 -8.661500 0.181248 BFGS: 188 17:15:53 -8.661516 0.117793 BFGS: 189 17:15:53 -8.661521 0.030470 BFGS: 190 17:15:53 -8.661522 0.017517 BFGS: 191 17:15:53 -8.661522 0.006917 BFGS: 192 17:15:53 -8.661522 0.008892 BFGS: 193 17:15:53 -8.661522 0.011615 BFGS: 194 17:15:53 -8.661523 0.015492 BFGS: 195 17:15:53 -8.661523 0.020274 BFGS: 196 17:15:53 -8.661524 0.021120 BFGS: 197 17:15:53 -8.661525 0.013710 BFGS: 198 17:15:53 -8.661525 0.004428 BFGS: 199 17:15:53 -8.661525 0.002867 BFGS: 200 17:15:53 -8.661525 0.002790 BFGS: 201 17:15:53 -8.661525 0.003208 BFGS: 202 17:15:53 -8.661525 0.005903 BFGS: 203 17:15:53 -8.661525 0.010320 BFGS: 204 17:15:53 -8.661526 0.016306 BFGS: 205 17:15:53 -8.661527 0.021741 BFGS: 206 17:15:53 -8.661528 0.020708 BFGS: 207 17:15:53 -8.661529 0.010879 BFGS: 208 17:15:54 -8.661530 0.002175 BFGS: 209 17:15:54 -8.661530 0.000093 BFGS: 210 17:15:54 -8.661530 0.000049 BFGS: 211 17:15:54 -8.661530 0.000006 BFGS: 212 17:15:54 -8.661530 0.000002 BFGS: 213 17:15:54 -8.661530 0.000001 BFGS: 214 17:15:54 -8.661530 0.000000 BFGS: 215 17:15:54 -8.661530 0.000000 BFGS: 216 17:15:54 -8.661530 0.000000 BFGS: 217 17:15:54 -8.661530 0.000000 BFGS: 218 17:15:54 -8.661530 0.000000 BFGS: 219 17:15:54 -8.661530 0.000000 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.