element(s): ['Al', 'Pd'] AFLOW prototype label: A21B8_tI116_88_a5f_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.056', '0.82190564', '0.55379767', '0.16116529', '0.77421478', '0.24800641', '0.16353389', '0.8238514', '0.21751927', '0.96051632', '0.89986825', '0.21785777', '0.74084987', '0.89505806', '0.093977104', '0.82270595', '0.10084767', '0.093215685', '0.11912843', '0.96991543', '0.60022847', '0.96380826', '0.16804651'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.55379767 0.41116529 0.89921478] [0.24800641 0.41353389 0.9488514 ] [0.21751927 0.21051632 0.02486825] [0.21785777 0.99084987 0.02005806] [0.5939771 0.57270595 0.72584767] [0.09321569 0.36912843 0.09491543] [0.10022847 0.71380826 0.79304651]] spacegroup = 88 cell = [[13.056, 0, 0], [0, 13.056, 0], [0, 0, 10.7308]] ========================================= Step Time Energy fmax BFGS: 0 14:50:41 -410.255959 0.929841 BFGS: 1 14:50:41 -410.412693 0.924749 BFGS: 2 14:50:41 -410.887288 0.907051 BFGS: 3 14:50:41 -411.234571 0.891051 BFGS: 4 14:50:41 -411.493407 0.876193 BFGS: 5 14:50:41 -411.695344 0.862052 BFGS: 6 14:50:41 -411.863968 0.848328 BFGS: 7 14:50:41 -412.015028 0.834839 BFGS: 8 14:50:41 -412.157794 0.821492 BFGS: 9 14:50:41 -412.297072 0.808247 BFGS: 10 14:50:42 -412.435004 0.795094 BFGS: 11 14:50:42 -412.572283 0.782032 BFGS: 12 14:50:42 -412.708862 0.769063 BFGS: 13 14:50:42 -412.844355 0.756190 BFGS: 14 14:50:42 -412.978250 0.743412 BFGS: 15 14:50:42 -413.110033 0.730725 BFGS: 16 14:50:43 -413.239248 0.718121 BFGS: 17 14:50:43 -413.365529 0.705591 BFGS: 18 14:50:43 -413.488602 0.693124 BFGS: 19 14:50:43 -413.608284 0.680706 BFGS: 20 14:50:43 -413.724468 0.668323 BFGS: 21 14:50:43 -413.837108 0.655963 BFGS: 22 14:50:43 -413.946205 0.643611 BFGS: 23 14:50:43 -414.051796 0.631257 BFGS: 24 14:50:44 -414.153940 0.618890 BFGS: 25 14:50:44 -414.252708 0.606499 BFGS: 26 14:50:44 -414.348185 0.594077 BFGS: 27 14:50:44 -414.440456 0.581618 BFGS: 28 14:50:44 -414.529610 0.569116 BFGS: 29 14:50:44 -414.615734 0.556567 BFGS: 30 14:50:44 -414.698916 0.543970 BFGS: 31 14:50:44 -414.779241 0.531321 BFGS: 32 14:50:44 -414.856795 0.518622 BFGS: 33 14:50:44 -414.931662 0.505873 BFGS: 34 14:50:45 -415.003924 0.493074 BFGS: 35 14:50:45 -415.073666 0.480227 BFGS: 36 14:50:45 -415.140969 0.467336 BFGS: 37 14:50:45 -415.205919 0.454403 BFGS: 38 14:50:45 -415.268600 0.441431 BFGS: 39 14:50:45 -415.329099 0.428423 BFGS: 40 14:50:45 -415.387503 0.415382 BFGS: 41 14:50:46 -415.443901 0.402314 BFGS: 42 14:50:46 -415.498384 0.389220 BFGS: 43 14:50:46 -415.551046 0.376104 BFGS: 44 14:50:46 -415.601982 0.362970 BFGS: 45 14:50:46 -415.651289 0.349821 BFGS: 46 14:50:46 -415.699068 0.336659 BFGS: 47 14:50:46 -415.745422 0.323487 BFGS: 48 14:50:47 -415.790457 0.310309 BFGS: 49 14:50:47 -415.834282 0.297124 BFGS: 50 14:50:47 -415.877010 0.283937 BFGS: 51 14:50:47 -415.918758 0.270748 BFGS: 52 14:50:47 -415.959646 0.257559 BFGS: 53 14:50:47 -415.999797 0.244371 BFGS: 54 14:50:48 -416.039340 0.231185 BFGS: 55 14:50:48 -416.078405 0.218001 BFGS: 56 14:50:48 -416.117127 0.204822 BFGS: 57 14:50:48 -416.155640 0.191648 BFGS: 58 14:50:48 -416.194081 0.187853 BFGS: 59 14:50:48 -416.232582 0.186928 BFGS: 60 14:50:48 -416.271271 0.186065 BFGS: 61 14:50:49 -416.310268 0.185200 BFGS: 62 14:50:49 -416.349676 0.184248 BFGS: 63 14:50:49 -416.389579 0.183096 BFGS: 64 14:50:49 -416.430028 0.181601 BFGS: 65 14:50:49 -416.471035 0.179584 BFGS: 66 14:50:49 -416.512556 0.176826 BFGS: 67 14:50:49 -416.554482 0.173053 BFGS: 68 14:50:49 -416.596626 0.167918 BFGS: 69 14:50:50 -416.638730 0.160954 BFGS: 70 14:50:50 -416.680509 0.151457 BFGS: 71 14:50:50 -416.721870 0.138106 BFGS: 72 14:50:50 -416.763819 0.117183 BFGS: 73 14:50:50 -416.794008 0.101580 BFGS: 74 14:50:50 -416.842737 0.090965 BFGS: 75 14:50:50 -416.872993 0.107032 BFGS: 76 14:50:50 -416.891835 0.107302 BFGS: 77 14:50:50 -416.913479 0.098055 BFGS: 78 14:50:50 -416.939239 0.087310 BFGS: 79 14:50:50 -416.959375 0.081791 BFGS: 80 14:50:50 -416.977993 0.078717 BFGS: 81 14:50:51 -416.995819 0.076261 BFGS: 82 14:50:51 -417.013096 0.076573 BFGS: 83 14:50:51 -417.029983 0.078974 BFGS: 84 14:50:51 -417.046645 0.086126 BFGS: 85 14:50:51 -417.063259 0.098114 BFGS: 86 14:50:51 -417.080007 0.109958 BFGS: 87 14:50:51 -417.097065 0.121634 BFGS: 88 14:50:51 -417.114591 0.133118 BFGS: 89 14:50:51 -417.132711 0.144386 BFGS: 90 14:50:52 -417.151520 0.155421 BFGS: 91 14:50:52 -417.171078 0.166216 BFGS: 92 14:50:52 -417.191417 0.176774 BFGS: 93 14:50:52 -417.212548 0.187119 BFGS: 94 14:50:52 -417.234481 0.197245 BFGS: 95 14:50:52 -417.257225 0.207236 BFGS: 96 14:50:52 -417.280824 0.217148 BFGS: 97 14:50:52 -417.305384 0.226963 BFGS: 98 14:50:52 -417.331041 0.236763 BFGS: 99 14:50:53 -417.358038 0.246591 BFGS: 100 14:50:53 -417.386771 0.256492 BFGS: 101 14:50:53 -417.417882 0.266510 BFGS: 102 14:50:53 -417.452462 0.276695 BFGS: 103 14:50:53 -417.492523 0.287066 BFGS: 104 14:50:53 -417.542249 0.297779 BFGS: 105 14:50:53 -417.613522 0.308804 BFGS: 106 14:50:53 -417.698523 0.311495 BFGS: 107 14:50:53 -417.783812 0.300795 BFGS: 108 14:50:54 -417.840266 0.290497 BFGS: 109 14:50:54 -417.893423 0.298414 BFGS: 110 14:50:54 -417.946980 0.303786 BFGS: 111 14:50:54 -418.001772 0.305507 BFGS: 112 14:50:54 -418.057876 0.304164 BFGS: 113 14:50:54 -418.115108 0.300137 BFGS: 114 14:50:54 -418.173131 0.293751 BFGS: 115 14:50:54 -418.231570 0.285234 BFGS: 116 14:50:54 -418.290042 0.274795 BFGS: 117 14:50:54 -418.348161 0.262620 BFGS: 118 14:50:54 -418.405531 0.248887 BFGS: 119 14:50:55 -418.461766 0.233770 BFGS: 120 14:50:55 -418.516505 0.217444 BFGS: 121 14:50:55 -418.569412 0.200093 BFGS: 122 14:50:55 -418.620182 0.184932 BFGS: 123 14:50:55 -418.668549 0.186129 BFGS: 124 14:50:55 -418.714290 0.187541 BFGS: 125 14:50:55 -418.757236 0.189054 BFGS: 126 14:50:55 -418.797278 0.190549 BFGS: 127 14:50:55 -418.834384 0.191896 BFGS: 128 14:50:55 -418.868623 0.192947 BFGS: 129 14:50:55 -418.900196 0.193520 BFGS: 130 14:50:55 -418.929490 0.193382 BFGS: 131 14:50:55 -418.957157 0.192208 BFGS: 132 14:50:56 -418.984240 0.189539 BFGS: 133 14:50:56 -419.012345 0.198730 BFGS: 134 14:50:56 -419.043886 0.210711 BFGS: 135 14:50:56 -419.082516 0.222217 BFGS: 136 14:50:56 -419.134230 0.232650 BFGS: 137 14:50:56 -419.195166 0.237002 BFGS: 138 14:50:56 -419.243619 0.232722 BFGS: 139 14:50:56 -419.294149 0.225669 BFGS: 140 14:50:57 -419.351093 0.219231 BFGS: 141 14:50:57 -419.420818 0.217270 BFGS: 142 14:50:57 -419.470741 0.222165 BFGS: 143 14:50:57 -419.509919 0.228251 BFGS: 144 14:50:57 -419.546779 0.234616 BFGS: 145 14:50:57 -419.582570 0.240823 BFGS: 146 14:50:57 -419.618140 0.246773 BFGS: 147 14:50:57 -419.653391 0.252273 BFGS: 148 14:50:57 -419.688781 0.257310 BFGS: 149 14:50:58 -419.724057 0.261738 BFGS: 150 14:50:58 -419.759786 0.265567 BFGS: 151 14:50:58 -419.795599 0.268646 BFGS: 152 14:50:58 -419.832421 0.270984 BFGS: 153 14:50:58 -419.869544 0.272396 BFGS: 154 14:50:58 -419.908790 0.272845 BFGS: 155 14:50:58 -419.948347 0.272093 BFGS: 156 14:50:58 -419.992619 0.269851 BFGS: 157 14:50:58 -420.036096 0.265975 BFGS: 158 14:50:58 -420.090746 0.258748 BFGS: 159 14:50:58 -420.143057 0.248553 BFGS: 160 14:50:59 -420.185933 0.238216 BFGS: 161 14:50:59 -420.229670 0.226611 BFGS: 162 14:50:59 -420.273601 0.214792 BFGS: 163 14:50:59 -420.318280 0.208449 BFGS: 164 14:50:59 -420.362045 0.203654 BFGS: 165 14:50:59 -420.404130 0.194330 BFGS: 166 14:50:59 -420.443500 0.180415 BFGS: 167 14:50:59 -420.479879 0.161993 BFGS: 168 14:50:59 -420.513247 0.146060 BFGS: 169 14:50:59 -420.544529 0.137197 BFGS: 170 14:51:00 -420.576121 0.142936 BFGS: 171 14:51:00 -420.604963 0.146612 BFGS: 172 14:51:00 -420.629405 0.134989 BFGS: 173 14:51:00 -420.650720 0.141484 BFGS: 174 14:51:00 -420.668396 0.148539 BFGS: 175 14:51:00 -420.681367 0.155096 BFGS: 176 14:51:00 -420.688719 0.156677 BFGS: 177 14:51:00 -420.698014 0.154059 BFGS: 178 14:51:00 -420.707048 0.147069 BFGS: 179 14:51:00 -420.711919 0.141338 BFGS: 180 14:51:00 -420.714558 0.139529 BFGS: 181 14:51:00 -420.717344 0.140500 BFGS: 182 14:51:00 -420.721662 0.145090 BFGS: 183 14:51:00 -420.726786 0.151876 BFGS: 184 14:51:01 -420.731940 0.157797 BFGS: 185 14:51:01 -420.738143 0.162329 BFGS: 186 14:51:01 -420.745633 0.164728 BFGS: 187 14:51:01 -420.752952 0.164447 BFGS: 188 14:51:01 -420.759807 0.162747 BFGS: 189 14:51:01 -420.766585 0.160217 BFGS: 190 14:51:01 -420.773253 0.157260 BFGS: 191 14:51:01 -420.779857 0.154038 BFGS: 192 14:51:01 -420.786365 0.150697 BFGS: 193 14:51:01 -420.792792 0.147301 BFGS: 194 14:51:01 -420.799134 0.143909 BFGS: 195 14:51:01 -420.805406 0.140548 BFGS: 196 14:51:01 -420.811617 0.137240 BFGS: 197 14:51:01 -420.817781 0.133994 BFGS: 198 14:51:02 -420.823910 0.130816 BFGS: 199 14:51:02 -420.830014 0.127708 BFGS: 200 14:51:02 -420.836102 0.124671 BFGS: 201 14:51:02 -420.842182 0.121702 BFGS: 202 14:51:02 -420.848259 0.118801 BFGS: 203 14:51:02 -420.854339 0.115964 BFGS: 204 14:51:02 -420.860424 0.113190 BFGS: 205 14:51:02 -420.866517 0.110476 BFGS: 206 14:51:02 -420.872619 0.107820 BFGS: 207 14:51:02 -420.878731 0.105219 BFGS: 208 14:51:02 -420.884852 0.102672 BFGS: 209 14:51:03 -420.890982 0.100177 BFGS: 210 14:51:03 -420.897119 0.097731 BFGS: 211 14:51:03 -420.903263 0.095380 BFGS: 212 14:51:03 -420.909411 0.095617 BFGS: 213 14:51:03 -420.915561 0.095738 BFGS: 214 14:51:03 -420.921711 0.095748 BFGS: 215 14:51:03 -420.927858 0.095650 BFGS: 216 14:51:03 -420.933999 0.095449 BFGS: 217 14:51:03 -420.940131 0.095151 BFGS: 218 14:51:03 -420.946252 0.094757 BFGS: 219 14:51:03 -420.952357 0.094272 BFGS: 220 14:51:03 -420.958445 0.093700 BFGS: 221 14:51:03 -420.964511 0.093043 BFGS: 222 14:51:03 -420.970553 0.092304 BFGS: 223 14:51:03 -420.976566 0.091487 BFGS: 224 14:51:03 -420.982548 0.090595 BFGS: 225 14:51:04 -420.988496 0.089629 BFGS: 226 14:51:04 -420.994404 0.088594 BFGS: 227 14:51:04 -421.000272 0.087490 BFGS: 228 14:51:04 -421.006094 0.086321 BFGS: 229 14:51:04 -421.011867 0.085088 BFGS: 230 14:51:04 -421.017589 0.083795 BFGS: 231 14:51:04 -421.023255 0.082443 BFGS: 232 14:51:04 -421.028863 0.081034 BFGS: 233 14:51:04 -421.034409 0.079571 BFGS: 234 14:51:04 -421.039890 0.078055 BFGS: 235 14:51:04 -421.045303 0.076488 BFGS: 236 14:51:04 -421.050645 0.074872 BFGS: 237 14:51:05 -421.055912 0.073209 BFGS: 238 14:51:05 -421.061102 0.071501 BFGS: 239 14:51:05 -421.066212 0.069749 BFGS: 240 14:51:05 -421.071239 0.067956 BFGS: 241 14:51:05 -421.076181 0.066122 BFGS: 242 14:51:05 -421.081033 0.064250 BFGS: 243 14:51:05 -421.085795 0.062340 BFGS: 244 14:51:05 -421.090462 0.060396 BFGS: 245 14:51:05 -421.095034 0.058418 BFGS: 246 14:51:05 -421.099506 0.056407 BFGS: 247 14:51:05 -421.103878 0.054366 BFGS: 248 14:51:06 -421.108146 0.052297 BFGS: 249 14:51:06 -421.112309 0.050199 BFGS: 250 14:51:06 -421.116364 0.048077 BFGS: 251 14:51:06 -421.120310 0.045930 BFGS: 252 14:51:06 -421.124143 0.043761 BFGS: 253 14:51:06 -421.127864 0.041571 BFGS: 254 14:51:06 -421.131468 0.039530 BFGS: 255 14:51:06 -421.134956 0.038214 BFGS: 256 14:51:06 -421.138324 0.036874 BFGS: 257 14:51:06 -421.141572 0.035510 BFGS: 258 14:51:06 -421.144699 0.034130 BFGS: 259 14:51:06 -421.147701 0.033754 BFGS: 260 14:51:06 -421.150579 0.033334 BFGS: 261 14:51:06 -421.153331 0.032866 BFGS: 262 14:51:06 -421.155955 0.032349 BFGS: 263 14:51:07 -421.158451 0.031778 BFGS: 264 14:51:07 -421.160818 0.031150 BFGS: 265 14:51:07 -421.163055 0.030462 BFGS: 266 14:51:07 -421.165162 0.029708 BFGS: 267 14:51:07 -421.167137 0.028883 BFGS: 268 14:51:07 -421.168981 0.027980 BFGS: 269 14:51:07 -421.170694 0.026990 BFGS: 270 14:51:07 -421.172278 0.025902 BFGS: 271 14:51:07 -421.173733 0.024704 BFGS: 272 14:51:07 -421.175063 0.023376 BFGS: 273 14:51:07 -421.176272 0.021891 BFGS: 274 14:51:07 -421.177368 0.020211 BFGS: 275 14:51:07 -421.178366 0.018271 BFGS: 276 14:51:07 -421.179294 0.016821 BFGS: 277 14:51:07 -421.180212 0.018718 BFGS: 278 14:51:07 -421.181295 0.020327 BFGS: 279 14:51:07 -421.182331 0.019561 BFGS: 280 14:51:08 -421.183908 0.015633 BFGS: 281 14:51:08 -421.184685 0.012375 BFGS: 282 14:51:08 -421.185212 0.009244 BFGS: 283 14:51:08 -421.185542 0.007122 BFGS: 284 14:51:08 -421.185669 0.005372 BFGS: 285 14:51:08 -421.185702 0.004753 BFGS: 286 14:51:08 -421.185849 0.003166 BFGS: 287 14:51:08 -421.185922 0.001933 BFGS: 288 14:51:08 -421.185958 0.001835 BFGS: 289 14:51:08 -421.185965 0.001514 BFGS: 290 14:51:08 -421.185969 0.001092 BFGS: 291 14:51:08 -421.185974 0.000864 BFGS: 292 14:51:08 -421.185977 0.000752 BFGS: 293 14:51:08 -421.185978 0.000588 BFGS: 294 14:51:08 -421.185978 0.000437 BFGS: 295 14:51:08 -421.185979 0.000380 BFGS: 296 14:51:08 -421.185979 0.000295 BFGS: 297 14:51:08 -421.185979 0.000266 BFGS: 298 14:51:08 -421.185979 0.000244 BFGS: 299 14:51:09 -421.185980 0.000209 BFGS: 300 14:51:09 -421.185980 0.000172 BFGS: 301 14:51:09 -421.185980 0.000183 BFGS: 302 14:51:09 -421.185980 0.000185 BFGS: 303 14:51:09 -421.185980 0.000160 BFGS: 304 14:51:09 -421.185980 0.000121 BFGS: 305 14:51:09 -421.185980 0.000084 BFGS: 306 14:51:09 -421.185980 0.000059 BFGS: 307 14:51:09 -421.185980 0.000040 BFGS: 308 14:51:09 -421.185980 0.000039 BFGS: 309 14:51:09 -421.185980 0.000036 BFGS: 310 14:51:09 -421.185980 0.000029 BFGS: 311 14:51:09 -421.185980 0.000019 BFGS: 312 14:51:09 -421.185980 0.000011 BFGS: 313 14:51:09 -421.185980 0.000009 BFGS: 314 14:51:09 -421.185980 0.000008 BFGS: 315 14:51:09 -421.185980 0.000007 BFGS: 316 14:51:09 -421.185980 0.000007 BFGS: 317 14:51:09 -421.185980 0.000007 BFGS: 318 14:51:09 -421.185980 0.000006 BFGS: 319 14:51:10 -421.185980 0.000005 BFGS: 320 14:51:10 -421.185980 0.000003 BFGS: 321 14:51:10 -421.185980 0.000002 BFGS: 322 14:51:10 -421.185980 0.000001 BFGS: 323 14:51:10 -421.185980 0.000001 BFGS: 324 14:51:10 -421.185980 0.000001 BFGS: 325 14:51:10 -421.185980 0.000001 BFGS: 326 14:51:10 -421.185980 0.000001 BFGS: 327 14:51:10 -421.185980 0.000000 BFGS: 328 14:51:10 -421.185980 0.000000 BFGS: 329 14:51:10 -421.185980 0.000000 BFGS: 330 14:51:10 -421.185980 0.000000 BFGS: 331 14:51:10 -421.185980 0.000000 BFGS: 332 14:51:10 -421.185980 0.000000 BFGS: 333 14:51:10 -421.185980 0.000000 BFGS: 334 14:51:10 -421.185980 0.000000 BFGS: 335 14:51:10 -421.185980 0.000000 BFGS: 336 14:51:10 -421.185980 0.000000 BFGS: 337 14:51:10 -421.185980 0.000000 BFGS: 338 14:51:11 -421.185980 0.000000 BFGS: 339 14:51:11 -421.185980 0.000000 BFGS: 340 14:51:11 -421.185980 0.000000 BFGS: 341 14:51:11 -421.185980 0.000000 BFGS: 342 14:51:11 -421.185980 0.000000 BFGS: 343 14:51:11 -421.185980 0.000000 BFGS: 344 14:51:11 -421.185980 0.000000 BFGS: 345 14:51:11 -421.185980 0.000000 BFGS: 346 14:51:11 -421.185980 0.000000 BFGS: 347 14:51:11 -421.185980 0.000000 BFGS: 348 14:51:11 -421.185980 0.000000 BFGS: 349 14:51:11 -421.185980 0.000000 BFGS: 350 14:51:11 -421.185980 0.000000 BFGS: 351 14:51:11 -421.185980 0.000000 BFGS: 352 14:51:11 -421.185980 0.000000 BFGS: 353 14:51:11 -421.185980 0.000000 BFGS: 354 14:51:11 -421.185980 0.000000 BFGS: 355 14:51:11 -421.185980 0.000000 BFGS: 356 14:51:11 -421.185980 0.000000 Minimization converged after 356 steps. Maximum force component: 7.30174816772525e-09 eV/Angstrom Maximum stress component: 3.3075401594638666e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[1.65525540e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.67686183e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.83718971e-01 4.25756178e-01 9.08526949e-01] [9.16281029e-01 7.42438217e-02 4.08526949e-01] [5.74243822e-01 8.37189710e-02 1.58526949e-01] [9.25756178e-01 4.16281029e-01 6.58526949e-01] [4.16281029e-01 7.42438217e-02 3.41473051e-01] [8.37189710e-02 4.25756178e-01 8.41473051e-01] [4.25756178e-01 4.16281029e-01 9.14730509e-02] [7.42438217e-02 8.37189710e-02 5.91473051e-01] [8.37189710e-02 9.25756178e-01 4.08526949e-01] [4.16281029e-01 5.74243822e-01 9.08526949e-01] [7.42438217e-02 5.83718971e-01 6.58526949e-01] [4.25756178e-01 9.16281029e-01 1.58526949e-01] [9.16281029e-01 5.74243822e-01 8.41473051e-01] [5.83718971e-01 9.25756178e-01 3.41473051e-01] [9.25756178e-01 9.16281029e-01 5.91473051e-01] [5.74243822e-01 5.83718971e-01 9.14730509e-02] [2.85623941e-01 4.00461838e-01 9.08475902e-01] [2.14376059e-01 9.95381623e-02 4.08475902e-01] [5.99538162e-01 7.85623941e-01 1.58475902e-01] [9.00461838e-01 7.14376059e-01 6.58475902e-01] [7.14376059e-01 9.95381623e-02 3.41524098e-01] [7.85623941e-01 4.00461838e-01 8.41524098e-01] [4.00461838e-01 7.14376059e-01 9.15240981e-02] [9.95381623e-02 7.85623941e-01 5.91524098e-01] [7.85623941e-01 9.00461838e-01 4.08475902e-01] [7.14376059e-01 5.99538162e-01 9.08475902e-01] [9.95381623e-02 2.85623941e-01 6.58475902e-01] [4.00461838e-01 2.14376059e-01 1.58475902e-01] [2.14376059e-01 5.99538162e-01 8.41524098e-01] [2.85623941e-01 9.00461838e-01 3.41524098e-01] [9.00461838e-01 2.14376059e-01 5.91524098e-01] [5.99538162e-01 2.85623941e-01 9.15240981e-02] [2.47156190e-01 2.02689742e-01 9.92788238e-01] [2.52843810e-01 2.97310258e-01 4.92788238e-01] [7.97310258e-01 7.47156190e-01 2.42788238e-01] [7.02689742e-01 7.52843810e-01 7.42788238e-01] [7.52843810e-01 2.97310258e-01 2.57211762e-01] [7.47156190e-01 2.02689742e-01 7.57211762e-01] [2.02689742e-01 7.52843810e-01 7.21176156e-03] [2.97310258e-01 7.47156190e-01 5.07211762e-01] [7.47156190e-01 7.02689742e-01 4.92788238e-01] [7.52843810e-01 7.97310258e-01 9.92788238e-01] [2.97310258e-01 2.47156190e-01 7.42788238e-01] [2.02689742e-01 2.52843810e-01 2.42788238e-01] [2.52843810e-01 7.97310258e-01 7.57211762e-01] [2.47156190e-01 7.02689742e-01 2.57211762e-01] [7.02689742e-01 2.52843810e-01 5.07211762e-01] [7.97310258e-01 2.47156190e-01 7.21176156e-03] [2.02156926e-01 9.62587441e-01 9.66396763e-01] [2.97843074e-01 5.37412559e-01 4.66396763e-01] [3.74125585e-02 7.02156926e-01 2.16396763e-01] [4.62587441e-01 7.97843074e-01 7.16396763e-01] [7.97843074e-01 5.37412559e-01 2.83603237e-01] [7.02156926e-01 9.62587441e-01 7.83603237e-01] [9.62587441e-01 7.97843074e-01 3.36032373e-02] [5.37412559e-01 7.02156926e-01 5.33603237e-01] [7.02156926e-01 4.62587441e-01 4.66396763e-01] [7.97843074e-01 3.74125585e-02 9.66396763e-01] [5.37412559e-01 2.02156926e-01 7.16396763e-01] [9.62587441e-01 2.97843074e-01 2.16396763e-01] [2.97843074e-01 3.74125585e-02 7.83603237e-01] [2.02156926e-01 4.62587441e-01 2.83603237e-01] [4.62587441e-01 2.97843074e-01 5.33603237e-01] [3.74125585e-02 2.02156926e-01 3.36032373e-02] [5.62489322e-01 5.87107031e-01 7.33121460e-01] [9.37510678e-01 9.12892969e-01 2.33121460e-01] [4.12892969e-01 6.24893215e-02 9.83121460e-01] [8.71070314e-02 4.37510678e-01 4.83121460e-01] [4.37510678e-01 9.12892969e-01 5.16878540e-01] [6.24893215e-02 5.87107031e-01 1.68785400e-02] [5.87107031e-01 4.37510678e-01 2.66878540e-01] [9.12892969e-01 6.24893215e-02 7.66878540e-01] [6.24893215e-02 8.71070314e-02 2.33121460e-01] [4.37510678e-01 4.12892969e-01 7.33121460e-01] [9.12892969e-01 5.62489322e-01 4.83121460e-01] [5.87107031e-01 9.37510678e-01 9.83121460e-01] [9.37510678e-01 4.12892969e-01 1.68785400e-02] [5.62489322e-01 8.71070314e-02 5.16878540e-01] [8.71070314e-02 9.37510678e-01 7.66878540e-01] [4.12892969e-01 5.62489322e-01 2.66878540e-01] [1.39508373e-01 3.85809165e-01 7.56266916e-02] [3.60491627e-01 1.14190835e-01 5.75626692e-01] [6.14190835e-01 6.39508373e-01 3.25626692e-01] [8.85809165e-01 8.60491627e-01 8.25626692e-01] [8.60491627e-01 1.14190835e-01 1.74373308e-01] [6.39508373e-01 3.85809165e-01 6.74373308e-01] [3.85809165e-01 8.60491627e-01 9.24373308e-01] [1.14190835e-01 6.39508373e-01 4.24373308e-01] [6.39508373e-01 8.85809165e-01 5.75626692e-01] [8.60491627e-01 6.14190835e-01 7.56266916e-02] [1.14190835e-01 1.39508373e-01 8.25626692e-01] [3.85809165e-01 3.60491627e-01 3.25626692e-01] [3.60491627e-01 6.14190835e-01 6.74373308e-01] [1.39508373e-01 8.85809165e-01 1.74373308e-01] [8.85809165e-01 3.60491627e-01 4.24373308e-01] [6.14190835e-01 1.39508373e-01 9.24373308e-01] [5.28245571e-02 7.37050254e-01 8.31526740e-01] [4.47175443e-01 7.62949746e-01 3.31526740e-01] [2.62949746e-01 5.52824557e-01 8.15267395e-02] [2.37050254e-01 9.47175443e-01 5.81526740e-01] [9.47175443e-01 7.62949746e-01 4.18473260e-01] [5.52824557e-01 7.37050254e-01 9.18473260e-01] [7.37050254e-01 9.47175443e-01 1.68473260e-01] [7.62949746e-01 5.52824557e-01 6.68473260e-01] [5.52824557e-01 2.37050254e-01 3.31526740e-01] [9.47175443e-01 2.62949746e-01 8.31526740e-01] [7.62949746e-01 5.28245571e-02 5.81526740e-01] [7.37050254e-01 4.47175443e-01 8.15267395e-02] [4.47175443e-01 2.62949746e-01 9.18473260e-01] [5.28245571e-02 2.37050254e-01 4.18473260e-01] [2.37050254e-01 4.47175443e-01 6.68473260e-01] [2.62949746e-01 5.28245571e-02 1.68473260e-01]] cellpar = Cell([[13.07463806714518, 1.621017397926468e-18, -6.524674204628115e-36], [-1.6210173979264631e-18, 13.074638067145198, -5.442642136067893e-19], [5.787572490440474e-36, -3.156199688801788e-19, 11.53658929576175]]) forces = [[-3.22314713e-31 -3.80160059e-50 -7.10997209e-32] [ 7.99223282e-50 -6.44629426e-31 2.68342975e-50] [ 1.28925885e-30 1.59844656e-49 -6.43382550e-67] [-1.59844656e-49 1.28925885e-30 -7.10997209e-32] [-4.28988634e-09 7.30174817e-09 4.24044363e-09] [ 4.28988634e-09 -7.30174817e-09 4.24044363e-09] [-7.30174817e-09 -4.28988634e-09 4.24044363e-09] [ 7.30174817e-09 4.28988634e-09 4.24044363e-09] [ 4.28988634e-09 -7.30174817e-09 -4.24044363e-09] [-4.28988634e-09 7.30174817e-09 -4.24044363e-09] [ 7.30174817e-09 4.28988634e-09 -4.24044363e-09] [-7.30174817e-09 -4.28988634e-09 -4.24044363e-09] [-4.28988634e-09 7.30174817e-09 4.24044363e-09] [ 4.28988634e-09 -7.30174817e-09 4.24044363e-09] [-7.30174817e-09 -4.28988634e-09 4.24044363e-09] [ 7.30174817e-09 4.28988634e-09 4.24044363e-09] [ 4.28988634e-09 -7.30174817e-09 -4.24044363e-09] [-4.28988634e-09 7.30174817e-09 -4.24044363e-09] [ 7.30174817e-09 4.28988634e-09 -4.24044363e-09] [-7.30174817e-09 -4.28988634e-09 -4.24044363e-09] [-3.34755817e-10 1.71275667e-09 4.29191953e-09] [ 3.34755817e-10 -1.71275667e-09 4.29191953e-09] [-1.71275667e-09 -3.34755817e-10 4.29191953e-09] [ 1.71275667e-09 3.34755817e-10 4.29191953e-09] [ 3.34755817e-10 -1.71275667e-09 -4.29191953e-09] [-3.34755817e-10 1.71275667e-09 -4.29191953e-09] [ 1.71275667e-09 3.34755817e-10 -4.29191953e-09] [-1.71275667e-09 -3.34755817e-10 -4.29191953e-09] [-3.34755817e-10 1.71275667e-09 4.29191953e-09] [ 3.34755817e-10 -1.71275667e-09 4.29191953e-09] [-1.71275667e-09 -3.34755817e-10 4.29191953e-09] [ 1.71275667e-09 3.34755817e-10 4.29191953e-09] [ 3.34755817e-10 -1.71275667e-09 -4.29191953e-09] [-3.34755817e-10 1.71275667e-09 -4.29191953e-09] [ 1.71275667e-09 3.34755817e-10 -4.29191953e-09] [-1.71275667e-09 -3.34755817e-10 -4.29191953e-09] [ 6.76483791e-10 -2.57164646e-09 2.90728186e-09] [-6.76483791e-10 2.57164646e-09 2.90728186e-09] [ 2.57164646e-09 6.76483791e-10 2.90728186e-09] [-2.57164646e-09 -6.76483791e-10 2.90728186e-09] [-6.76483791e-10 2.57164646e-09 -2.90728186e-09] [ 6.76483791e-10 -2.57164646e-09 -2.90728186e-09] [-2.57164646e-09 -6.76483791e-10 -2.90728186e-09] [ 2.57164646e-09 6.76483791e-10 -2.90728186e-09] [ 6.76483791e-10 -2.57164646e-09 2.90728186e-09] [-6.76483791e-10 2.57164646e-09 2.90728186e-09] [ 2.57164646e-09 6.76483791e-10 2.90728186e-09] [-2.57164646e-09 -6.76483791e-10 2.90728186e-09] [-6.76483791e-10 2.57164646e-09 -2.90728186e-09] [ 6.76483791e-10 -2.57164646e-09 -2.90728186e-09] [-2.57164646e-09 -6.76483791e-10 -2.90728186e-09] [ 2.57164646e-09 6.76483791e-10 -2.90728186e-09] [-2.47611197e-09 -2.12076846e-10 -5.52741504e-10] [ 2.47611197e-09 2.12076846e-10 -5.52741504e-10] [ 2.12076846e-10 -2.47611197e-09 -5.52741504e-10] [-2.12076846e-10 2.47611197e-09 -5.52741504e-10] [ 2.47611197e-09 2.12076846e-10 5.52741504e-10] [-2.47611197e-09 -2.12076846e-10 5.52741504e-10] [-2.12076846e-10 2.47611197e-09 5.52741504e-10] [ 2.12076846e-10 -2.47611197e-09 5.52741504e-10] [-2.47611197e-09 -2.12076846e-10 -5.52741504e-10] [ 2.47611197e-09 2.12076846e-10 -5.52741504e-10] [ 2.12076846e-10 -2.47611197e-09 -5.52741504e-10] [-2.12076846e-10 2.47611197e-09 -5.52741504e-10] [ 2.47611197e-09 2.12076846e-10 5.52741504e-10] [-2.47611197e-09 -2.12076846e-10 5.52741504e-10] [-2.12076846e-10 2.47611197e-09 5.52741504e-10] [ 2.12076846e-10 -2.47611197e-09 5.52741504e-10] [-1.76251864e-09 -5.18661858e-09 1.41563932e-11] [ 1.76251864e-09 5.18661858e-09 1.41563932e-11] [ 5.18661858e-09 -1.76251864e-09 1.41563932e-11] [-5.18661858e-09 1.76251864e-09 1.41563932e-11] [ 1.76251864e-09 5.18661858e-09 -1.41563932e-11] [-1.76251864e-09 -5.18661858e-09 -1.41563932e-11] [-5.18661858e-09 1.76251864e-09 -1.41563932e-11] [ 5.18661858e-09 -1.76251864e-09 -1.41563932e-11] [-1.76251864e-09 -5.18661858e-09 1.41563932e-11] [ 1.76251864e-09 5.18661858e-09 1.41563932e-11] [ 5.18661858e-09 -1.76251864e-09 1.41563932e-11] [-5.18661858e-09 1.76251864e-09 1.41563932e-11] [ 1.76251864e-09 5.18661858e-09 -1.41563932e-11] [-1.76251864e-09 -5.18661858e-09 -1.41563932e-11] [-5.18661858e-09 1.76251864e-09 -1.41563932e-11] [ 5.18661858e-09 -1.76251864e-09 -1.41563932e-11] [ 4.38519019e-09 6.12906188e-09 -1.97893103e-09] [-4.38519019e-09 -6.12906188e-09 -1.97893103e-09] [-6.12906188e-09 4.38519019e-09 -1.97893103e-09] [ 6.12906188e-09 -4.38519019e-09 -1.97893103e-09] [-4.38519019e-09 -6.12906188e-09 1.97893103e-09] [ 4.38519019e-09 6.12906188e-09 1.97893103e-09] [ 6.12906188e-09 -4.38519019e-09 1.97893103e-09] [-6.12906188e-09 4.38519019e-09 1.97893103e-09] [ 4.38519019e-09 6.12906188e-09 -1.97893103e-09] [-4.38519019e-09 -6.12906188e-09 -1.97893103e-09] [-6.12906188e-09 4.38519019e-09 -1.97893103e-09] [ 6.12906188e-09 -4.38519019e-09 -1.97893103e-09] [-4.38519019e-09 -6.12906188e-09 1.97893103e-09] [ 4.38519019e-09 6.12906188e-09 1.97893103e-09] [ 6.12906188e-09 -4.38519019e-09 1.97893103e-09] [-6.12906188e-09 4.38519019e-09 1.97893103e-09] [ 4.87919772e-09 -5.28140040e-10 2.42398988e-09] [-4.87919772e-09 5.28140040e-10 2.42398988e-09] [ 5.28140040e-10 4.87919772e-09 2.42398988e-09] [-5.28140040e-10 -4.87919772e-09 2.42398988e-09] [-4.87919772e-09 5.28140040e-10 -2.42398988e-09] [ 4.87919772e-09 -5.28140040e-10 -2.42398988e-09] [-5.28140040e-10 -4.87919772e-09 -2.42398988e-09] [ 5.28140040e-10 4.87919772e-09 -2.42398988e-09] [ 4.87919772e-09 -5.28140040e-10 2.42398988e-09] [-4.87919772e-09 5.28140040e-10 2.42398988e-09] [ 5.28140040e-10 4.87919772e-09 2.42398988e-09] [-5.28140040e-10 -4.87919772e-09 2.42398988e-09] [-4.87919772e-09 5.28140040e-10 -2.42398988e-09] [ 4.87919772e-09 -5.28140040e-10 -2.42398988e-09] [-5.28140040e-10 -4.87919772e-09 -2.42398988e-09] [ 5.28140040e-10 4.87919772e-09 -2.42398988e-09]] stress = [-3.30754016e-11 -3.30754016e-11 1.54182239e-11 -4.42186582e-30 -5.36268970e-35 9.51076594e-47] energy per atom = -3.630913622386235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0