element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A7B6C16_cI116_220_ac_d_ce Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1065', '0.7327389', '0.3158818', '0.11152841', '0.40029884', '0.80613156', '0.78513971'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca', 'O', 'O'] representative atom coordinates = [[0.375 0. 0.25 ] [0.2327389 0.2327389 0.2327389 ] [0.11152841 0. 0.25 ] [0.3158818 0.3158818 0.3158818 ] [0.40029884 0.80613156 0.78513971]] spacegroup = 220 cell = [[12.1065, 0, 0], [0, 12.1065, 0], [0, 0, 12.1065]] ========================================= Step Time Energy fmax BFGS: 0 16:53:56 -667.624245 20.584041 BFGS: 1 16:53:56 -687.487085 10.177151 BFGS: 2 16:53:57 -710.102195 4.453091 BFGS: 3 16:53:58 -720.500883 4.634034 BFGS: 4 16:53:59 -724.437473 1.508933 BFGS: 5 16:54:00 -726.132526 1.292475 BFGS: 6 16:54:01 -726.954368 1.305600 BFGS: 7 16:54:02 -727.970859 1.277365 BFGS: 8 16:54:03 -728.617015 1.298907 BFGS: 9 16:54:04 -729.070664 1.347545 BFGS: 10 16:54:06 -729.405229 1.395276 BFGS: 11 16:54:07 -729.664721 1.433502 BFGS: 12 16:54:08 -729.888765 1.460381 BFGS: 13 16:54:09 -730.099567 1.478395 BFGS: 14 16:54:10 -730.308130 1.490061 BFGS: 15 16:54:11 -730.519228 1.497372 BFGS: 16 16:54:12 -730.734742 1.501759 BFGS: 17 16:54:12 -730.955273 1.504234 BFGS: 18 16:54:13 -731.180858 1.505529 BFGS: 19 16:54:14 -731.411529 1.508389 BFGS: 20 16:54:14 -731.645715 1.508469 BFGS: 21 16:54:15 -731.883983 1.512175 BFGS: 22 16:54:16 -732.129521 1.513589 BFGS: 23 16:54:16 -732.385767 1.514388 BFGS: 24 16:54:17 -732.656628 1.515405 BFGS: 25 16:54:18 -732.945731 1.516914 BFGS: 26 16:54:19 -733.256217 1.519191 BFGS: 27 16:54:20 -733.590782 1.522505 BFGS: 28 16:54:20 -733.951747 1.527121 BFGS: 29 16:54:21 -734.341133 1.533298 BFGS: 30 16:54:22 -734.760721 1.541289 BFGS: 31 16:54:23 -735.212110 1.551337 BFGS: 32 16:54:23 -735.696740 1.563678 BFGS: 33 16:54:24 -736.216130 1.579024 BFGS: 34 16:54:25 -736.771355 1.596596 BFGS: 35 16:54:25 -737.364547 1.620159 BFGS: 36 16:54:26 -737.996986 1.643857 BFGS: 37 16:54:26 -738.667863 1.670585 BFGS: 38 16:54:27 -739.377729 1.700654 BFGS: 39 16:54:28 -740.127135 1.734792 BFGS: 40 16:54:28 -740.916146 1.771638 BFGS: 41 16:54:29 -741.744673 1.811951 BFGS: 42 16:54:29 -742.612586 1.855621 BFGS: 43 16:54:30 -743.519640 1.902592 BFGS: 44 16:54:31 -744.465681 1.953262 BFGS: 45 16:54:31 -745.450471 2.007004 BFGS: 46 16:54:32 -746.473541 2.063170 BFGS: 47 16:54:33 -747.534525 2.122231 BFGS: 48 16:54:33 -748.633364 2.183941 BFGS: 49 16:54:34 -749.770558 2.242886 BFGS: 50 16:54:34 -750.953896 2.310291 BFGS: 51 16:54:35 -752.177445 2.382753 BFGS: 52 16:54:35 -753.442003 2.454975 BFGS: 53 16:54:36 -754.752525 2.533154 BFGS: 54 16:54:36 -756.117766 2.611121 BFGS: 55 16:54:36 -757.533957 2.688846 BFGS: 56 16:54:37 -759.007838 2.769284 BFGS: 57 16:54:38 -760.546954 2.851409 BFGS: 58 16:54:39 -762.161819 2.936917 BFGS: 59 16:54:39 -763.866176 3.029346 BFGS: 60 16:54:40 -765.677979 3.121462 BFGS: 61 16:54:42 -767.620063 3.221502 BFGS: 62 16:54:42 -769.725232 3.321855 BFGS: 63 16:54:43 -772.035736 3.427405 BFGS: 64 16:54:44 -774.619543 3.544890 BFGS: 65 16:54:45 -777.555638 3.671945 BFGS: 66 16:54:45 -780.982537 3.816234 BFGS: 67 16:54:46 -785.115833 3.973086 BFGS: 68 16:54:47 -790.288508 4.155534 BFGS: 69 16:54:48 -797.060419 4.368541 BFGS: 70 16:54:49 -806.392638 4.619907 BFGS: 71 16:54:49 -819.866870 5.025464 BFGS: 72 16:54:50 -837.542407 5.974282 BFGS: 73 16:54:51 -855.631891 5.054918 BFGS: 74 16:54:52 -865.194644 4.451939 BFGS: 75 16:54:52 -869.195991 4.663131 BFGS: 76 16:54:53 -872.690089 4.462299 BFGS: 77 16:54:53 -875.416814 4.486683 BFGS: 78 16:54:54 -877.738524 4.504303 BFGS: 79 16:54:55 -879.770639 4.514818 BFGS: 80 16:54:56 -881.588608 4.518362 BFGS: 81 16:54:56 -883.247457 4.522580 BFGS: 82 16:54:57 -884.777701 4.519715 BFGS: 83 16:54:58 -886.208218 4.518841 BFGS: 84 16:54:59 -887.556612 4.512755 BFGS: 85 16:54:59 -888.837856 4.508149 BFGS: 86 16:55:00 -890.060137 4.501327 BFGS: 87 16:55:00 -891.233688 4.495272 BFGS: 88 16:55:01 -892.364016 4.488129 BFGS: 89 16:55:01 -893.457871 4.481754 BFGS: 90 16:55:02 -894.518706 4.474409 BFGS: 91 16:55:03 -895.551252 4.468024 BFGS: 92 16:55:03 -896.557644 4.460730 BFGS: 93 16:55:04 -897.541358 4.454428 BFGS: 94 16:55:04 -898.503692 4.447197 BFGS: 95 16:55:05 -899.447316 4.440974 BFGS: 96 16:55:05 -900.373420 4.440004 BFGS: 97 16:55:06 -901.284824 4.434050 BFGS: 98 16:55:07 -902.180824 4.426296 BFGS: 99 16:55:07 -903.063723 4.421172 BFGS: 100 16:55:08 -903.932775 4.413595 BFGS: 101 16:55:08 -904.790162 4.407594 BFGS: 102 16:55:09 -905.635355 4.399730 BFGS: 103 16:55:09 -906.470060 4.393274 BFGS: 104 16:55:10 -907.294997 4.388423 BFGS: 105 16:55:10 -908.111678 4.380966 BFGS: 106 16:55:11 -908.919065 4.372713 BFGS: 107 16:55:11 -909.717802 4.365582 BFGS: 108 16:55:12 -910.507565 4.357112 BFGS: 109 16:55:12 -911.289374 4.349389 BFGS: 110 16:55:12 -912.063093 4.340582 BFGS: 111 16:55:13 -912.829536 4.332318 BFGS: 112 16:55:13 -913.588643 4.323152 BFGS: 113 16:55:14 -914.341084 4.314396 BFGS: 114 16:55:14 -915.086836 4.304860 BFGS: 115 16:55:15 -915.826465 4.295653 BFGS: 116 16:55:15 -916.559965 4.285748 BFGS: 117 16:55:15 -917.287949 4.276828 BFGS: 118 16:55:16 -918.010387 4.266642 BFGS: 119 16:55:16 -918.727588 4.256591 BFGS: 120 16:55:17 -919.439595 4.246050 BFGS: 121 16:55:17 -920.146749 4.235752 BFGS: 122 16:55:18 -920.849232 4.228018 BFGS: 123 16:55:19 -921.547709 4.217171 BFGS: 124 16:55:19 -922.241932 4.209709 BFGS: 125 16:55:20 -922.931314 4.198076 BFGS: 126 16:55:21 -923.616793 4.186680 BFGS: 127 16:55:22 -924.298297 4.174943 BFGS: 128 16:55:22 -924.976036 4.163333 BFGS: 129 16:55:23 -925.650602 4.154496 BFGS: 130 16:55:24 -926.322406 4.142900 BFGS: 131 16:55:24 -926.990515 4.130624 BFGS: 132 16:55:24 -927.655285 4.119357 BFGS: 133 16:55:25 -928.316485 4.106651 BFGS: 134 16:55:25 -928.974545 4.094641 BFGS: 135 16:55:26 -929.629153 4.081484 BFGS: 136 16:55:26 -930.280849 4.069326 BFGS: 137 16:55:27 -930.929293 4.056415 BFGS: 138 16:55:27 -931.575088 4.044184 BFGS: 139 16:55:28 -932.217599 4.031399 BFGS: 140 16:55:28 -932.857653 4.018909 BFGS: 141 16:55:28 -933.494502 4.004429 BFGS: 142 16:55:29 -934.129066 3.992350 BFGS: 143 16:55:29 -934.760476 3.977551 BFGS: 144 16:55:29 -935.389625 3.964693 BFGS: 145 16:55:29 -936.015758 3.950412 BFGS: 146 16:55:29 -936.639871 3.937226 BFGS: 147 16:55:29 -937.261039 3.922198 BFGS: 148 16:55:30 -937.879955 3.908516 BFGS: 149 16:55:30 -938.496165 3.894071 BFGS: 150 16:55:30 -939.110142 3.879942 BFGS: 151 16:55:30 -939.721448 3.864638 BFGS: 152 16:55:30 -940.330514 3.850188 BFGS: 153 16:55:30 -940.937036 3.834702 BFGS: 154 16:55:30 -941.541320 3.819764 BFGS: 155 16:55:30 -942.143219 3.804792 BFGS: 156 16:55:30 -942.742917 3.789491 BFGS: 157 16:55:31 -943.340429 3.775847 BFGS: 158 16:55:31 -943.936312 3.761253 BFGS: 159 16:55:31 -944.529479 3.744393 BFGS: 160 16:55:31 -945.120683 3.729167 BFGS: 161 16:55:31 -945.709311 3.712299 BFGS: 162 16:55:31 -946.295928 3.697179 BFGS: 163 16:55:31 -946.880195 3.680255 BFGS: 164 16:55:31 -947.462363 3.663884 BFGS: 165 16:55:31 -948.042190 3.646815 BFGS: 166 16:55:32 -948.619868 3.630029 BFGS: 167 16:55:32 -949.195340 3.613438 BFGS: 168 16:55:32 -949.768642 3.596188 BFGS: 169 16:55:32 -950.339721 3.578661 BFGS: 170 16:55:32 -950.908664 3.563327 BFGS: 171 16:55:32 -951.476301 3.545930 BFGS: 172 16:55:32 -952.041575 3.528286 BFGS: 173 16:55:32 -952.604579 3.510912 BFGS: 174 16:55:32 -953.165447 3.492747 BFGS: 175 16:55:33 -953.724134 3.474292 BFGS: 176 16:55:33 -954.280684 3.455846 BFGS: 177 16:55:33 -954.835077 3.437755 BFGS: 178 16:55:33 -955.387385 3.418984 BFGS: 179 16:55:33 -955.937515 3.399978 BFGS: 180 16:55:33 -956.485492 3.380908 BFGS: 181 16:55:33 -957.031284 3.361613 BFGS: 182 16:55:33 -957.574915 3.342234 BFGS: 183 16:55:34 -958.116359 3.322643 BFGS: 184 16:55:34 -958.655763 3.306214 BFGS: 185 16:55:35 -959.193818 3.287246 BFGS: 186 16:55:35 -959.729579 3.267952 BFGS: 187 16:55:36 -960.263149 3.247644 BFGS: 188 16:55:37 -960.794613 3.227338 BFGS: 189 16:55:37 -961.324089 3.208332 BFGS: 190 16:55:38 -961.851411 3.187704 BFGS: 191 16:55:38 -962.376568 3.167036 BFGS: 192 16:55:38 -962.899517 3.146156 BFGS: 193 16:55:39 -963.420430 3.126649 BFGS: 194 16:55:40 -963.939181 3.105367 BFGS: 195 16:55:41 -964.455790 3.084190 BFGS: 196 16:55:42 -964.970153 3.062725 BFGS: 197 16:55:43 -965.482307 3.041256 BFGS: 198 16:55:43 -965.992200 3.019506 BFGS: 199 16:55:44 -966.499868 2.997736 BFGS: 200 16:55:44 -967.005325 2.976434 BFGS: 201 16:55:44 -967.508671 2.956158 BFGS: 202 16:55:45 -968.009827 2.933836 BFGS: 203 16:55:45 -968.508732 2.911627 BFGS: 204 16:55:46 -969.005354 2.888999 BFGS: 205 16:55:46 -969.499728 2.866405 BFGS: 206 16:55:47 -969.991795 2.843536 BFGS: 207 16:55:48 -970.481591 2.820683 BFGS: 208 16:55:48 -970.969065 2.797572 BFGS: 209 16:55:49 -971.454745 2.779068 BFGS: 210 16:55:49 -971.938061 2.755080 BFGS: 211 16:55:50 -972.419377 2.735292 BFGS: 212 16:55:50 -972.898578 2.711100 BFGS: 213 16:55:51 -973.375595 2.688326 BFGS: 214 16:55:52 -973.850026 2.664464 BFGS: 215 16:55:52 -974.322373 2.641122 BFGS: 216 16:55:53 -974.792228 2.617263 BFGS: 217 16:55:54 -975.259951 2.593501 BFGS: 218 16:55:54 -975.725211 2.569054 BFGS: 219 16:55:55 -976.188171 2.544930 BFGS: 220 16:55:56 -976.648714 2.520386 BFGS: 221 16:55:56 -977.106921 2.496004 BFGS: 222 16:55:57 -977.562736 2.471458 BFGS: 223 16:55:58 -978.016190 2.446852 BFGS: 224 16:55:58 -978.467243 2.422052 BFGS: 225 16:55:59 -978.915921 2.397259 BFGS: 226 16:56:00 -979.362200 2.372326 BFGS: 227 16:56:00 -979.806093 2.347370 BFGS: 228 16:56:00 -980.247599 2.322547 BFGS: 229 16:56:00 -980.686730 2.297443 BFGS: 230 16:56:01 -981.123466 2.272264 BFGS: 231 16:56:01 -981.557810 2.247044 BFGS: 232 16:56:02 -981.989854 2.226354 BFGS: 233 16:56:03 -982.418790 2.199177 BFGS: 234 16:56:03 -982.845924 2.173741 BFGS: 235 16:56:04 -983.270719 2.147934 BFGS: 236 16:56:04 -983.693211 2.122464 BFGS: 237 16:56:04 -984.113325 2.096816 BFGS: 238 16:56:05 -984.531100 2.071315 BFGS: 239 16:56:05 -984.946508 2.045723 BFGS: 240 16:56:06 -985.359573 2.020198 BFGS: 241 16:56:07 -985.770360 1.995376 BFGS: 242 16:56:08 -986.178799 1.970347 BFGS: 243 16:56:08 -986.584966 1.944896 BFGS: 244 16:56:09 -986.988837 1.919395 BFGS: 245 16:56:10 -987.390674 1.900045 BFGS: 246 16:56:11 -987.790654 1.874399 BFGS: 247 16:56:11 -988.188418 1.848943 BFGS: 248 16:56:12 -988.583944 1.823499 BFGS: 249 16:56:13 -988.977575 1.831598 BFGS: 250 16:56:13 -989.369855 1.835347 BFGS: 251 16:56:14 -989.760073 1.841009 BFGS: 252 16:56:14 -990.148257 1.845111 BFGS: 253 16:56:15 -990.534429 1.849452 BFGS: 254 16:56:16 -990.918555 1.853564 BFGS: 255 16:56:16 -991.300728 1.857629 BFGS: 256 16:56:17 -991.680901 1.861677 BFGS: 257 16:56:17 -992.059140 1.865555 BFGS: 258 16:56:17 -992.435476 1.869379 BFGS: 259 16:56:17 -992.809959 1.873160 BFGS: 260 16:56:17 -993.182641 1.876898 BFGS: 261 16:56:18 -993.553580 1.880605 BFGS: 262 16:56:18 -993.922836 1.884289 BFGS: 263 16:56:18 -994.290501 1.887963 BFGS: 264 16:56:18 -994.656959 1.893742 BFGS: 265 16:56:18 -995.022114 1.897336 BFGS: 266 16:56:18 -995.385906 1.901302 BFGS: 267 16:56:18 -995.748816 1.905469 BFGS: 268 16:56:18 -996.111610 1.909918 BFGS: 269 16:56:19 -996.473403 1.918708 BFGS: 270 16:56:19 -996.834602 1.922486 BFGS: 271 16:56:19 -997.194840 1.927323 BFGS: 272 16:56:19 -997.554316 1.931915 BFGS: 273 16:56:19 -997.913153 1.936619 BFGS: 274 16:56:19 -998.271489 1.941352 BFGS: 275 16:56:19 -998.629478 1.946189 BFGS: 276 16:56:20 -998.987619 1.957625 BFGS: 277 16:56:20 -999.346362 1.963969 BFGS: 278 16:56:20 -999.705352 1.968457 BFGS: 279 16:56:20 -1000.064657 1.973721 BFGS: 280 16:56:20 -1000.424490 1.978928 BFGS: 281 16:56:20 -1000.785035 1.984362 BFGS: 282 16:56:20 -1001.146688 1.989899 BFGS: 283 16:56:20 -1001.509495 1.995428 BFGS: 284 16:56:21 -1001.873566 2.001193 BFGS: 285 16:56:21 -1002.239067 2.006539 BFGS: 286 16:56:21 -1002.605317 2.009836 BFGS: 287 16:56:21 -1002.972652 2.011329 BFGS: 288 16:56:21 -1003.341437 2.011467 BFGS: 289 16:56:21 -1003.712075 2.010474 BFGS: 290 16:56:21 -1004.085011 2.008574 BFGS: 291 16:56:21 -1004.460737 2.005921 BFGS: 292 16:56:22 -1004.839797 2.002641 BFGS: 293 16:56:22 -1005.222793 1.998827 BFGS: 294 16:56:22 -1005.610393 1.994547 BFGS: 295 16:56:22 -1006.004187 1.989847 BFGS: 296 16:56:22 -1006.405226 1.986641 BFGS: 297 16:56:22 -1006.813553 1.982496 BFGS: 298 16:56:22 -1007.230155 1.982951 BFGS: 299 16:56:22 -1007.656220 2.051782 BFGS: 300 16:56:22 -1008.093072 2.126005 BFGS: 301 16:56:23 -1008.542425 2.203236 BFGS: 302 16:56:23 -1009.005639 2.285262 BFGS: 303 16:56:23 -1009.484726 2.372693 BFGS: 304 16:56:23 -1009.981989 2.466195 BFGS: 305 16:56:23 -1010.500132 2.566594 BFGS: 306 16:56:23 -1011.042334 2.674873 BFGS: 307 16:56:23 -1011.612377 2.792231 BFGS: 308 16:56:23 -1012.214800 2.920124 BFGS: 309 16:56:23 -1012.855110 3.060339 BFGS: 310 16:56:24 -1013.540064 3.215079 BFGS: 311 16:56:24 -1014.278056 3.387082 BFGS: 312 16:56:24 -1015.079755 3.579767 BFGS: 313 16:56:24 -1015.958724 3.797517 BFGS: 314 16:56:24 -1016.932368 4.045670 BFGS: 315 16:56:24 -1018.024771 4.337551 BFGS: 316 16:56:24 -1019.270424 4.671606 BFGS: 317 16:56:24 -1020.707341 5.062960 BFGS: 318 16:56:24 -1022.396603 5.527507 BFGS: 319 16:56:25 -1024.418215 6.082602 BFGS: 320 16:56:25 -1026.895665 6.754729 BFGS: 321 16:56:25 -1029.998131 7.572046 BFGS: 322 16:56:25 -1033.974489 8.569133 BFGS: 323 16:56:25 -1039.176043 9.780995 BFGS: 324 16:56:25 -1046.095269 11.240369 BFGS: 325 16:56:25 -1055.392564 12.951322 BFGS: 326 16:56:25 -1066.349433 14.664523 BFGS: 327 16:56:26 -1078.733454 16.270108 BFGS: 328 16:56:26 -1092.421583 17.687602 BFGS: 329 16:56:26 -1107.205973 18.830456 BFGS: 330 16:56:26 -1122.787495 19.587351 BFGS: 331 16:56:26 -1138.751060 19.833303 BFGS: 332 16:56:26 -1154.562648 19.429729 BFGS: 333 16:56:26 -1169.572410 18.173487 BFGS: 334 16:56:27 -1183.033349 15.886257 BFGS: 335 16:56:27 -1194.178673 12.406001 BFGS: 336 16:56:27 -1202.161356 8.970739 BFGS: 337 16:56:27 -1206.912491 11.579080 BFGS: 338 16:56:28 -1210.442016 13.147386 BFGS: 339 16:56:28 -1213.647049 13.937649 BFGS: 340 16:56:28 -1216.694494 14.276326 BFGS: 341 16:56:28 -1219.657480 14.281351 BFGS: 342 16:56:29 -1222.491669 14.120830 BFGS: 343 16:56:29 -1225.238337 13.772914 BFGS: 344 16:56:29 -1227.831104 13.392328 BFGS: 345 16:56:29 -1230.335977 12.878049 BFGS: 346 16:56:29 -1232.679553 12.390980 BFGS: 347 16:56:29 -1234.945135 11.762594 BFGS: 348 16:56:29 -1237.030388 11.234319 BFGS: 349 16:56:29 -1239.055627 10.522063 BFGS: 350 16:56:30 -1240.889348 9.969467 BFGS: 351 16:56:30 -1242.669867 9.197585 BFGS: 352 16:56:30 -1244.255752 8.611623 BFGS: 353 16:56:30 -1245.777435 7.815945 BFGS: 354 16:56:30 -1247.120661 7.181979 BFGS: 355 16:56:30 -1248.374205 6.395436 BFGS: 356 16:56:30 -1249.471851 5.713436 BFGS: 357 16:56:30 -1250.460891 4.918843 BFGS: 358 16:56:30 -1251.303347 4.193300 BFGS: 359 16:56:31 -1252.026339 3.387128 BFGS: 360 16:56:31 -1252.608008 2.630991 BFGS: 361 16:56:31 -1253.064496 1.813813 BFGS: 362 16:56:32 -1253.386813 1.421877 BFGS: 363 16:56:32 -1253.588372 1.354928 BFGS: 364 16:56:32 -1253.677655 1.275097 BFGS: 365 16:56:32 -1253.702102 1.251798 BFGS: 366 16:56:33 -1253.769591 1.255166 BFGS: 367 16:56:33 -1253.877990 1.734974 BFGS: 368 16:56:33 -1254.005447 1.941753 BFGS: 369 16:56:33 -1254.155544 2.030985 BFGS: 370 16:56:33 -1254.311055 1.955263 BFGS: 371 16:56:33 -1254.463889 1.768739 BFGS: 372 16:56:33 -1254.601342 1.470500 BFGS: 373 16:56:33 -1254.716263 1.094349 BFGS: 374 16:56:34 -1254.803610 0.633267 BFGS: 375 16:56:34 -1254.859176 0.222920 BFGS: 376 16:56:34 -1254.878165 0.119167 BFGS: 377 16:56:34 -1254.892212 0.177009 BFGS: 378 16:56:34 -1254.895102 0.089492 BFGS: 379 16:56:34 -1254.895413 0.031765 BFGS: 380 16:56:34 -1254.895455 0.014662 BFGS: 381 16:56:35 -1254.895471 0.002825 BFGS: 382 16:56:36 -1254.895473 0.001096 BFGS: 383 16:56:36 -1254.895473 0.000333 BFGS: 384 16:56:37 -1254.895473 0.000097 BFGS: 385 16:56:37 -1254.895473 0.000041 BFGS: 386 16:56:38 -1254.895473 0.000004 BFGS: 387 16:56:38 -1254.895473 0.000001 BFGS: 388 16:56:39 -1254.895473 0.000000 BFGS: 389 16:56:39 -1254.895473 0.000000 BFGS: 390 16:56:39 -1254.895473 0.000000 BFGS: 391 16:56:40 -1254.895473 0.000000 BFGS: 392 16:56:40 -1254.895473 0.000000 BFGS: 393 16:56:40 -1254.895473 0.000000 BFGS: 394 16:56:41 -1254.895473 0.000000 BFGS: 395 16:56:42 -1254.895473 0.000000 Minimization converged after 395 steps. Maximum force component: 5.9847442362544576e-09 eV/Angstrom Maximum stress component: 3.0002527789527504e-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', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.75000000e-01 4.00727890e-33 2.50000000e-01] [1.25000000e-01 4.45945477e-32 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 7.33637649e-17] [7.50000000e-01 1.25000000e-01 7.33637649e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [2.75517890e-32 2.50000000e-01 3.75000000e-01] [2.06897633e-32 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [2.38667268e-01 2.38667268e-01 2.38667268e-01] [2.61332732e-01 7.61332732e-01 7.38667268e-01] [7.61332732e-01 7.38667268e-01 2.61332732e-01] [7.38667268e-01 2.61332732e-01 7.61332732e-01] [4.88667268e-01 4.88667268e-01 4.88667268e-01] [1.13327322e-02 5.11332732e-01 9.88667268e-01] [9.88667268e-01 1.13327322e-02 5.11332732e-01] [5.11332732e-01 9.88667268e-01 1.13327322e-02] [7.38667268e-01 7.38667268e-01 7.38667268e-01] [7.61332732e-01 2.61332732e-01 2.38667268e-01] [2.61332732e-01 2.38667268e-01 7.61332732e-01] [2.38667268e-01 7.61332732e-01 2.61332732e-01] [9.88667268e-01 9.88667268e-01 9.88667268e-01] [5.11332732e-01 1.13327322e-02 4.88667268e-01] [4.88667268e-01 5.11332732e-01 1.13327322e-02] [1.13327322e-02 4.88667268e-01 5.11332732e-01] [3.49434252e-03 1.86062349e-32 2.50000000e-01] [4.96505657e-01 0.00000000e+00 7.50000000e-01] [9.96505657e-01 5.00000000e-01 2.50000000e-01] [5.03494343e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.49434252e-03 7.33637649e-17] [7.50000000e-01 4.96505657e-01 7.33637649e-17] [2.50000000e-01 9.96505657e-01 5.00000000e-01] [7.50000000e-01 5.03494343e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.49434252e-03] [0.00000000e+00 7.50000000e-01 4.96505657e-01] [5.00000000e-01 2.50000000e-01 9.96505657e-01] [5.00000000e-01 7.50000000e-01 5.03494343e-01] [2.50000000e-01 2.53494343e-01 5.00000000e-01] [2.50000000e-01 7.46505657e-01 7.33637649e-17] [7.50000000e-01 2.46505657e-01 5.00000000e-01] [7.50000000e-01 7.53494343e-01 7.33637649e-17] [2.53494343e-01 5.00000000e-01 2.50000000e-01] [7.46505657e-01 5.15895858e-33 2.50000000e-01] [2.46505657e-01 5.00000000e-01 7.50000000e-01] [7.53494343e-01 1.27251165e-32 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.53494343e-01] [1.96732980e-32 2.50000000e-01 7.46505657e-01] [5.00000000e-01 7.50000000e-01 2.46505657e-01] [0.00000000e+00 7.50000000e-01 7.53494343e-01] [3.86844098e-01 3.86844098e-01 3.86844098e-01] [1.13155902e-01 6.13155902e-01 8.86844098e-01] [6.13155902e-01 8.86844098e-01 1.13155902e-01] [8.86844098e-01 1.13155902e-01 6.13155902e-01] [6.36844098e-01 6.36844098e-01 6.36844098e-01] [8.63155902e-01 3.63155902e-01 1.36844098e-01] [1.36844098e-01 8.63155902e-01 3.63155902e-01] [3.63155902e-01 1.36844098e-01 8.63155902e-01] [8.86844098e-01 8.86844098e-01 8.86844098e-01] [6.13155902e-01 1.13155902e-01 3.86844098e-01] [1.13155902e-01 3.86844098e-01 6.13155902e-01] [3.86844098e-01 6.13155902e-01 1.13155902e-01] [1.36844098e-01 1.36844098e-01 1.36844098e-01] [3.63155902e-01 8.63155902e-01 6.36844098e-01] [6.36844098e-01 3.63155902e-01 8.63155902e-01] [8.63155902e-01 6.36844098e-01 3.63155902e-01] [4.40519567e-01 7.81794198e-01 7.07397599e-01] [5.94804327e-02 2.18205802e-01 2.07397599e-01] [5.59480433e-01 2.81794198e-01 7.92602401e-01] [9.40519567e-01 7.18205802e-01 2.92602401e-01] [7.07397599e-01 4.40519567e-01 7.81794198e-01] [2.07397599e-01 5.94804327e-02 2.18205802e-01] [7.92602401e-01 5.59480433e-01 2.81794198e-01] [2.92602401e-01 9.40519567e-01 7.18205802e-01] [7.81794198e-01 7.07397599e-01 4.40519567e-01] [2.18205802e-01 2.07397599e-01 5.94804327e-02] [2.81794198e-01 7.92602401e-01 5.59480433e-01] [7.18205802e-01 2.92602401e-01 9.40519567e-01] [3.17941977e-02 6.90519567e-01 9.57397599e-01] [4.68205802e-01 3.09480433e-01 4.57397599e-01] [5.31794198e-01 8.09480433e-01 4.26024007e-02] [9.68205802e-01 1.90519567e-01 5.42602401e-01] [6.90519567e-01 9.57397599e-01 3.17941977e-02] [3.09480433e-01 4.57397599e-01 4.68205802e-01] [8.09480433e-01 4.26024007e-02 5.31794198e-01] [1.90519567e-01 5.42602401e-01 9.68205802e-01] [9.57397599e-01 3.17941977e-02 6.90519567e-01] [4.57397599e-01 4.68205802e-01 3.09480433e-01] [4.26024007e-02 5.31794198e-01 8.09480433e-01] [5.42602401e-01 9.68205802e-01 1.90519567e-01] [9.40519567e-01 2.81794198e-01 2.07397599e-01] [5.59480433e-01 7.18205802e-01 7.07397599e-01] [5.94804327e-02 7.81794198e-01 2.92602401e-01] [4.40519567e-01 2.18205802e-01 7.92602401e-01] [2.07397599e-01 9.40519567e-01 2.81794198e-01] [7.07397599e-01 5.59480433e-01 7.18205802e-01] [2.92602401e-01 5.94804327e-02 7.81794198e-01] [7.92602401e-01 4.40519567e-01 2.18205802e-01] [2.81794198e-01 2.07397599e-01 9.40519567e-01] [7.18205802e-01 7.07397599e-01 5.59480433e-01] [7.81794198e-01 2.92602401e-01 5.94804327e-02] [2.18205802e-01 7.92602401e-01 4.40519567e-01] [5.31794198e-01 1.90519567e-01 4.57397599e-01] [9.68205802e-01 8.09480433e-01 9.57397599e-01] [3.17941977e-02 3.09480433e-01 5.42602401e-01] [4.68205802e-01 6.90519567e-01 4.26024007e-02] [1.90519567e-01 4.57397599e-01 5.31794198e-01] [8.09480433e-01 9.57397599e-01 9.68205802e-01] [3.09480433e-01 5.42602401e-01 3.17941977e-02] [6.90519567e-01 4.26024007e-02 4.68205802e-01] [4.57397599e-01 5.31794198e-01 1.90519567e-01] [9.57397599e-01 9.68205802e-01 8.09480433e-01] [5.42602401e-01 3.17941977e-02 3.09480433e-01] [4.26024007e-02 4.68205802e-01 6.90519567e-01]] cellpar = Cell([[10.200902937754552, 1.827568623574365e-32, -1.699698165050315e-33], [-3.198262613586368e-32, 10.200902937754549, -1.3368580128215366e-18], [1.6876160357634344e-33, -1.3368580128215536e-18, 10.200902937754552]]) forces = [[-1.07294580e-29 1.34118225e-30 2.01177338e-30] [ 1.34118225e-29 -8.38238909e-31 1.34118225e-30] [-1.87765516e-29 1.34118225e-30 -1.34118225e-30] [ 1.07294580e-29 1.34118225e-30 -4.02354676e-30] [-2.68236451e-30 -1.60941871e-29 1.88603755e-30] [ 2.68236451e-30 -1.07294580e-29 4.02354676e-30] [ 3.31960264e-62 -1.07294580e-29 -2.68236451e-30] [ 1.63761308e-62 -5.36472902e-30 -2.68236451e-30] [-3.35295564e-30 -2.68236451e-30 -4.02354676e-29] [ 4.02354676e-30 -1.40612670e-48 1.07294580e-29] [-2.17942116e-30 1.40612670e-48 -1.07294580e-29] [ 2.68236451e-30 -5.62450678e-48 4.29178321e-29] [-2.62281059e-09 -2.62281059e-09 -2.62281059e-09] [ 2.62281059e-09 2.62281059e-09 -2.62281059e-09] [ 2.62281059e-09 -2.62281059e-09 2.62281059e-09] [-2.62281059e-09 2.62281059e-09 2.62281059e-09] [-2.62281059e-09 -2.62281059e-09 -2.62281059e-09] [ 2.62281059e-09 2.62281059e-09 -2.62281059e-09] [-2.62281059e-09 2.62281059e-09 2.62281059e-09] [ 2.62281059e-09 -2.62281059e-09 2.62281059e-09] [-2.62281059e-09 -2.62281059e-09 -2.62281059e-09] [ 2.62281059e-09 2.62281059e-09 -2.62281059e-09] [ 2.62281059e-09 -2.62281059e-09 2.62281059e-09] [-2.62281059e-09 2.62281059e-09 2.62281059e-09] [-2.62281059e-09 -2.62281059e-09 -2.62281059e-09] [ 2.62281059e-09 2.62281059e-09 -2.62281059e-09] [-2.62281059e-09 2.62281059e-09 2.62281059e-09] [ 2.62281059e-09 -2.62281059e-09 2.62281059e-09] [ 1.78765436e-09 -6.70591127e-30 -1.18191686e-29] [-1.78765436e-09 -1.34118225e-30 2.68236451e-30] [-1.78765436e-09 1.34118225e-30 -1.34118225e-30] [ 1.78765436e-09 -2.68236451e-30 1.34118225e-29] [ 1.07294580e-29 1.78765436e-09 -2.34277306e-28] [ 1.07294580e-29 -1.78765436e-09 2.36959670e-28] [ 1.25735836e-29 -1.78765436e-09 2.31594941e-28] [-1.07294580e-29 1.78765436e-09 -2.37630261e-28] [ 2.95745797e-43 -2.46347946e-28 1.78765436e-09] [ 5.36472902e-30 2.45677355e-28 -1.78765436e-09] [-2.01177338e-30 2.36289079e-28 -1.78765436e-09] [-2.68236451e-30 -2.23547848e-28 1.78765436e-09] [-1.34118225e-30 1.78765436e-09 -2.34612601e-28] [-6.70591127e-31 -1.78765436e-09 2.28912577e-28] [ 1.34118225e-30 -1.78765436e-09 2.34277306e-28] [-5.60478631e-42 1.78765436e-09 -2.31594941e-28] [ 1.78765436e-09 1.34118225e-30 -5.36472902e-30] [-1.78765436e-09 5.36472902e-30 -5.36472902e-30] [-1.78765436e-09 -3.20271696e-42 -4.02354676e-30] [ 1.78765436e-09 3.20271617e-42 1.00588669e-29] [ 2.95745797e-43 -2.40983217e-28 1.78765436e-09] [-5.36472902e-30 2.33439067e-28 -1.78765436e-09] [ 1.07294580e-29 2.30253759e-28 -1.78765436e-09] [ 2.68236451e-30 -2.32936124e-28 1.78765436e-09] [-1.13055226e-09 -1.13055226e-09 -1.13055226e-09] [ 1.13055226e-09 1.13055226e-09 -1.13055226e-09] [ 1.13055226e-09 -1.13055226e-09 1.13055226e-09] [-1.13055226e-09 1.13055226e-09 1.13055226e-09] [-1.13055226e-09 -1.13055226e-09 -1.13055226e-09] [ 1.13055226e-09 1.13055226e-09 -1.13055226e-09] [-1.13055226e-09 1.13055226e-09 1.13055226e-09] [ 1.13055226e-09 -1.13055226e-09 1.13055226e-09] [-1.13055226e-09 -1.13055226e-09 -1.13055226e-09] [ 1.13055226e-09 1.13055226e-09 -1.13055226e-09] [ 1.13055226e-09 -1.13055226e-09 1.13055226e-09] [-1.13055226e-09 1.13055226e-09 1.13055226e-09] [-1.13055226e-09 -1.13055226e-09 -1.13055226e-09] [ 1.13055226e-09 1.13055226e-09 -1.13055226e-09] [-1.13055226e-09 1.13055226e-09 1.13055226e-09] [ 1.13055226e-09 -1.13055226e-09 1.13055226e-09] [ 5.98233473e-09 -5.98474424e-09 -1.30335881e-10] [-5.98233473e-09 5.98474424e-09 -1.30335881e-10] [-5.98233473e-09 -5.98474424e-09 1.30335881e-10] [ 5.98233473e-09 5.98474424e-09 1.30335881e-10] [-1.30335881e-10 5.98233473e-09 -5.98474424e-09] [-1.30335881e-10 -5.98233473e-09 5.98474424e-09] [ 1.30335881e-10 -5.98233473e-09 -5.98474424e-09] [ 1.30335881e-10 5.98233473e-09 5.98474424e-09] [-5.98474424e-09 -1.30335881e-10 5.98233473e-09] [ 5.98474424e-09 -1.30335881e-10 -5.98233473e-09] [-5.98474424e-09 1.30335881e-10 -5.98233473e-09] [ 5.98474424e-09 1.30335881e-10 5.98233473e-09] [-5.98474424e-09 5.98233473e-09 -1.30335881e-10] [ 5.98474424e-09 -5.98233473e-09 -1.30335881e-10] [-5.98474424e-09 -5.98233473e-09 1.30335881e-10] [ 5.98474424e-09 5.98233473e-09 1.30335881e-10] [ 5.98233473e-09 -1.30335881e-10 -5.98474424e-09] [-5.98233473e-09 -1.30335881e-10 5.98474424e-09] [-5.98233473e-09 1.30335881e-10 -5.98474424e-09] [ 5.98233473e-09 1.30335881e-10 5.98474424e-09] [-1.30335881e-10 -5.98474424e-09 5.98233473e-09] [-1.30335881e-10 5.98474424e-09 -5.98233473e-09] [ 1.30335881e-10 -5.98474424e-09 -5.98233473e-09] [ 1.30335881e-10 5.98474424e-09 5.98233473e-09] [ 5.98233473e-09 -5.98474424e-09 -1.30335881e-10] [-5.98233473e-09 5.98474424e-09 -1.30335881e-10] [-5.98233473e-09 -5.98474424e-09 1.30335881e-10] [ 5.98233473e-09 5.98474424e-09 1.30335881e-10] [-1.30335881e-10 5.98233473e-09 -5.98474424e-09] [-1.30335881e-10 -5.98233473e-09 5.98474424e-09] [ 1.30335881e-10 -5.98233473e-09 -5.98474424e-09] [ 1.30335881e-10 5.98233473e-09 5.98474424e-09] [-5.98474424e-09 -1.30335881e-10 5.98233473e-09] [ 5.98474424e-09 -1.30335881e-10 -5.98233473e-09] [-5.98474424e-09 1.30335881e-10 -5.98233473e-09] [ 5.98474424e-09 1.30335881e-10 5.98233473e-09] [-5.98474424e-09 5.98233473e-09 -1.30335881e-10] [ 5.98474424e-09 -5.98233473e-09 -1.30335881e-10] [-5.98474424e-09 -5.98233473e-09 1.30335881e-10] [ 5.98474424e-09 5.98233473e-09 1.30335881e-10] [ 5.98233473e-09 -1.30335881e-10 -5.98474424e-09] [-5.98233473e-09 -1.30335881e-10 5.98474424e-09] [-5.98233473e-09 1.30335881e-10 -5.98474424e-09] [ 5.98233473e-09 1.30335881e-10 5.98474424e-09] [-1.30335881e-10 -5.98474424e-09 5.98233473e-09] [-1.30335881e-10 5.98474424e-09 -5.98233473e-09] [ 1.30335881e-10 -5.98474424e-09 -5.98233473e-09] [ 1.30335881e-10 5.98474424e-09 5.98233473e-09]] stress = [3.00025278e-11 3.00025278e-11 3.00025278e-11 3.16794936e-29 7.58094251e-33 5.41618234e-51] energy per atom = -10.818064420972194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0