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 14:05:41 -667.624245 20.5840 BFGS: 1 14:05:42 -687.487085 10.1772 BFGS: 2 14:05:43 -710.102195 4.4531 BFGS: 3 14:05:44 -720.500883 4.6340 BFGS: 4 14:05:44 -724.437473 1.5089 BFGS: 5 14:05:45 -726.132526 1.2925 BFGS: 6 14:05:46 -726.954368 1.3056 BFGS: 7 14:05:47 -727.970859 1.2774 BFGS: 8 14:05:48 -728.617015 1.2989 BFGS: 9 14:05:50 -729.070664 1.3475 BFGS: 10 14:05:51 -729.405229 1.3953 BFGS: 11 14:05:52 -729.664721 1.4335 BFGS: 12 14:05:54 -729.888765 1.4604 BFGS: 13 14:05:55 -730.099567 1.4784 BFGS: 14 14:05:56 -730.308130 1.4901 BFGS: 15 14:05:57 -730.519228 1.4974 BFGS: 16 14:05:59 -730.734742 1.5018 BFGS: 17 14:06:00 -730.955273 1.5042 BFGS: 18 14:06:01 -731.180858 1.5055 BFGS: 19 14:06:02 -731.411529 1.5084 BFGS: 20 14:06:03 -731.645715 1.5085 BFGS: 21 14:06:05 -731.883983 1.5122 BFGS: 22 14:06:05 -732.129521 1.5136 BFGS: 23 14:06:06 -732.385767 1.5144 BFGS: 24 14:06:07 -732.656628 1.5154 BFGS: 25 14:06:09 -732.945731 1.5169 BFGS: 26 14:06:10 -733.256217 1.5192 BFGS: 27 14:06:12 -733.590782 1.5225 BFGS: 28 14:06:13 -733.951747 1.5271 BFGS: 29 14:06:14 -734.341133 1.5333 BFGS: 30 14:06:15 -734.760721 1.5413 BFGS: 31 14:06:16 -735.212110 1.5513 BFGS: 32 14:06:17 -735.696740 1.5637 BFGS: 33 14:06:18 -736.216130 1.5790 BFGS: 34 14:06:19 -736.771355 1.5966 BFGS: 35 14:06:19 -737.364547 1.6202 BFGS: 36 14:06:20 -737.996986 1.6439 BFGS: 37 14:06:21 -738.667863 1.6706 BFGS: 38 14:06:23 -739.377729 1.7007 BFGS: 39 14:06:24 -740.127135 1.7348 BFGS: 40 14:06:25 -740.916146 1.7716 BFGS: 41 14:06:26 -741.744673 1.8120 BFGS: 42 14:06:27 -742.612586 1.8556 BFGS: 43 14:06:28 -743.519640 1.9026 BFGS: 44 14:06:29 -744.465681 1.9533 BFGS: 45 14:06:31 -745.450471 2.0070 BFGS: 46 14:06:32 -746.473541 2.0632 BFGS: 47 14:06:33 -747.534525 2.1222 BFGS: 48 14:06:34 -748.633364 2.1839 BFGS: 49 14:06:36 -749.770558 2.2429 BFGS: 50 14:06:37 -750.953896 2.3103 BFGS: 51 14:06:38 -752.177445 2.3828 BFGS: 52 14:06:39 -753.442003 2.4550 BFGS: 53 14:06:39 -754.752525 2.5332 BFGS: 54 14:06:40 -756.117766 2.6111 BFGS: 55 14:06:41 -757.533957 2.6888 BFGS: 56 14:06:43 -759.007838 2.7693 BFGS: 57 14:06:45 -760.546954 2.8514 BFGS: 58 14:06:46 -762.161819 2.9369 BFGS: 59 14:06:47 -763.866176 3.0293 BFGS: 60 14:06:48 -765.677979 3.1215 BFGS: 61 14:06:49 -767.620063 3.2215 BFGS: 62 14:06:50 -769.725232 3.3219 BFGS: 63 14:06:51 -772.035736 3.4274 BFGS: 64 14:06:52 -774.619543 3.5449 BFGS: 65 14:06:53 -777.555638 3.6719 BFGS: 66 14:06:54 -780.982537 3.8162 BFGS: 67 14:06:55 -785.115833 3.9731 BFGS: 68 14:06:56 -790.288508 4.1555 BFGS: 69 14:06:57 -797.060419 4.3685 BFGS: 70 14:06:57 -806.392638 4.6199 BFGS: 71 14:06:58 -819.866870 5.0255 BFGS: 72 14:06:59 -837.542407 5.9743 BFGS: 73 14:07:00 -855.631891 5.0549 BFGS: 74 14:07:01 -865.194644 4.4519 BFGS: 75 14:07:03 -869.195991 4.6631 BFGS: 76 14:07:04 -872.690089 4.4623 BFGS: 77 14:07:04 -875.416814 4.4867 BFGS: 78 14:07:06 -877.738524 4.5043 BFGS: 79 14:07:07 -879.770639 4.5148 BFGS: 80 14:07:08 -881.588608 4.5184 BFGS: 81 14:07:08 -883.247457 4.5226 BFGS: 82 14:07:09 -884.777701 4.5197 BFGS: 83 14:07:10 -886.208218 4.5188 BFGS: 84 14:07:11 -887.556612 4.5128 BFGS: 85 14:07:11 -888.837856 4.5081 BFGS: 86 14:07:12 -890.060137 4.5013 BFGS: 87 14:07:13 -891.233688 4.4953 BFGS: 88 14:07:14 -892.364016 4.4881 BFGS: 89 14:07:15 -893.457871 4.4818 BFGS: 90 14:07:16 -894.518706 4.4744 BFGS: 91 14:07:17 -895.551252 4.4680 BFGS: 92 14:07:18 -896.557644 4.4607 BFGS: 93 14:07:19 -897.541358 4.4544 BFGS: 94 14:07:21 -898.503692 4.4472 BFGS: 95 14:07:21 -899.447316 4.4410 BFGS: 96 14:07:22 -900.373420 4.4400 BFGS: 97 14:07:23 -901.284824 4.4340 BFGS: 98 14:07:24 -902.180824 4.4263 BFGS: 99 14:07:25 -903.063723 4.4212 BFGS: 100 14:07:25 -903.932775 4.4136 BFGS: 101 14:07:26 -904.790162 4.4076 BFGS: 102 14:07:27 -905.635355 4.3997 BFGS: 103 14:07:28 -906.470060 4.3933 BFGS: 104 14:07:29 -907.294997 4.3884 BFGS: 105 14:07:31 -908.111678 4.3810 BFGS: 106 14:07:32 -908.919065 4.3727 BFGS: 107 14:07:33 -909.717802 4.3656 BFGS: 108 14:07:34 -910.507565 4.3571 BFGS: 109 14:07:35 -911.289374 4.3494 BFGS: 110 14:07:35 -912.063093 4.3406 BFGS: 111 14:07:36 -912.829536 4.3323 BFGS: 112 14:07:38 -913.588643 4.3232 BFGS: 113 14:07:40 -914.341084 4.3144 BFGS: 114 14:07:42 -915.086836 4.3049 BFGS: 115 14:07:43 -915.826465 4.2957 BFGS: 116 14:07:43 -916.559965 4.2857 BFGS: 117 14:07:43 -917.287949 4.2768 BFGS: 118 14:07:44 -918.010387 4.2666 BFGS: 119 14:07:44 -918.727588 4.2566 BFGS: 120 14:07:45 -919.439595 4.2460 BFGS: 121 14:07:46 -920.146749 4.2358 BFGS: 122 14:07:46 -920.849232 4.2280 BFGS: 123 14:07:47 -921.547709 4.2172 BFGS: 124 14:07:48 -922.241932 4.2097 BFGS: 125 14:07:49 -922.931314 4.1981 BFGS: 126 14:07:49 -923.616793 4.1867 BFGS: 127 14:07:50 -924.298297 4.1749 BFGS: 128 14:07:51 -924.976036 4.1633 BFGS: 129 14:07:52 -925.650602 4.1545 BFGS: 130 14:07:52 -926.322406 4.1429 BFGS: 131 14:07:52 -926.990515 4.1306 BFGS: 132 14:07:53 -927.655285 4.1194 BFGS: 133 14:07:54 -928.316485 4.1067 BFGS: 134 14:07:54 -928.974545 4.0946 BFGS: 135 14:07:56 -929.629153 4.0815 BFGS: 136 14:07:56 -930.280849 4.0693 BFGS: 137 14:07:56 -930.929293 4.0564 BFGS: 138 14:07:57 -931.575088 4.0442 BFGS: 139 14:07:58 -932.217599 4.0314 BFGS: 140 14:07:59 -932.857653 4.0189 BFGS: 141 14:07:59 -933.494502 4.0044 BFGS: 142 14:08:00 -934.129066 3.9923 BFGS: 143 14:08:01 -934.760476 3.9776 BFGS: 144 14:08:02 -935.389625 3.9647 BFGS: 145 14:08:02 -936.015758 3.9504 BFGS: 146 14:08:04 -936.639871 3.9372 BFGS: 147 14:08:05 -937.261039 3.9222 BFGS: 148 14:08:05 -937.879955 3.9085 BFGS: 149 14:08:06 -938.496165 3.8941 BFGS: 150 14:08:07 -939.110142 3.8799 BFGS: 151 14:08:08 -939.721448 3.8646 BFGS: 152 14:08:10 -940.330514 3.8502 BFGS: 153 14:08:11 -940.937036 3.8347 BFGS: 154 14:08:12 -941.541320 3.8198 BFGS: 155 14:08:13 -942.143219 3.8048 BFGS: 156 14:08:14 -942.742917 3.7895 BFGS: 157 14:08:15 -943.340429 3.7758 BFGS: 158 14:08:16 -943.936312 3.7613 BFGS: 159 14:08:16 -944.529479 3.7444 BFGS: 160 14:08:17 -945.120683 3.7292 BFGS: 161 14:08:18 -945.709311 3.7123 BFGS: 162 14:08:18 -946.295928 3.6972 BFGS: 163 14:08:19 -946.880195 3.6803 BFGS: 164 14:08:20 -947.462363 3.6639 BFGS: 165 14:08:20 -948.042190 3.6468 BFGS: 166 14:08:21 -948.619868 3.6300 BFGS: 167 14:08:22 -949.195340 3.6134 BFGS: 168 14:08:22 -949.768642 3.5962 BFGS: 169 14:08:23 -950.339721 3.5787 BFGS: 170 14:08:23 -950.908664 3.5633 BFGS: 171 14:08:24 -951.476301 3.5459 BFGS: 172 14:08:24 -952.041575 3.5283 BFGS: 173 14:08:26 -952.604579 3.5109 BFGS: 174 14:08:27 -953.165447 3.4927 BFGS: 175 14:08:28 -953.724134 3.4743 BFGS: 176 14:08:30 -954.280684 3.4558 BFGS: 177 14:08:30 -954.835077 3.4378 BFGS: 178 14:08:32 -955.387385 3.4190 BFGS: 179 14:08:34 -955.937515 3.4000 BFGS: 180 14:08:35 -956.485492 3.3809 BFGS: 181 14:08:37 -957.031284 3.3616 BFGS: 182 14:08:38 -957.574915 3.3422 BFGS: 183 14:08:40 -958.116359 3.3226 BFGS: 184 14:08:40 -958.655763 3.3062 BFGS: 185 14:08:41 -959.193818 3.2872 BFGS: 186 14:08:42 -959.729579 3.2680 BFGS: 187 14:08:42 -960.263149 3.2476 BFGS: 188 14:08:43 -960.794613 3.2273 BFGS: 189 14:08:43 -961.324089 3.2083 BFGS: 190 14:08:44 -961.851411 3.1877 BFGS: 191 14:08:44 -962.376568 3.1670 BFGS: 192 14:08:45 -962.899517 3.1462 BFGS: 193 14:08:46 -963.420430 3.1266 BFGS: 194 14:08:47 -963.939181 3.1054 BFGS: 195 14:08:48 -964.455790 3.0842 BFGS: 196 14:08:49 -964.970153 3.0627 BFGS: 197 14:08:50 -965.482307 3.0413 BFGS: 198 14:08:51 -965.992200 3.0195 BFGS: 199 14:08:52 -966.499868 2.9977 BFGS: 200 14:08:52 -967.005325 2.9764 BFGS: 201 14:08:53 -967.508671 2.9562 BFGS: 202 14:08:55 -968.009827 2.9338 BFGS: 203 14:08:56 -968.508732 2.9116 BFGS: 204 14:08:56 -969.005354 2.8890 BFGS: 205 14:08:57 -969.499728 2.8664 BFGS: 206 14:08:58 -969.991795 2.8435 BFGS: 207 14:08:59 -970.481591 2.8207 BFGS: 208 14:08:59 -970.969065 2.7976 BFGS: 209 14:09:00 -971.454745 2.7791 BFGS: 210 14:09:00 -971.938061 2.7551 BFGS: 211 14:09:01 -972.419377 2.7353 BFGS: 212 14:09:02 -972.898578 2.7111 BFGS: 213 14:09:02 -973.375595 2.6883 BFGS: 214 14:09:03 -973.850026 2.6645 BFGS: 215 14:09:04 -974.322373 2.6411 BFGS: 216 14:09:05 -974.792228 2.6173 BFGS: 217 14:09:05 -975.259951 2.5935 BFGS: 218 14:09:06 -975.725211 2.5691 BFGS: 219 14:09:06 -976.188171 2.5449 BFGS: 220 14:09:07 -976.648714 2.5204 BFGS: 221 14:09:08 -977.106921 2.4960 BFGS: 222 14:09:08 -977.562736 2.4715 BFGS: 223 14:09:09 -978.016190 2.4469 BFGS: 224 14:09:10 -978.467243 2.4221 BFGS: 225 14:09:11 -978.915921 2.3973 BFGS: 226 14:09:12 -979.362200 2.3723 BFGS: 227 14:09:12 -979.806093 2.3474 BFGS: 228 14:09:13 -980.247599 2.3225 BFGS: 229 14:09:14 -980.686730 2.2974 BFGS: 230 14:09:14 -981.123466 2.2723 BFGS: 231 14:09:15 -981.557810 2.2470 BFGS: 232 14:09:15 -981.989854 2.2264 BFGS: 233 14:09:16 -982.418790 2.1992 BFGS: 234 14:09:16 -982.845924 2.1737 BFGS: 235 14:09:17 -983.270719 2.1479 BFGS: 236 14:09:17 -983.693211 2.1225 BFGS: 237 14:09:17 -984.113325 2.0968 BFGS: 238 14:09:18 -984.531100 2.0713 BFGS: 239 14:09:19 -984.946508 2.0457 BFGS: 240 14:09:20 -985.359573 2.0202 BFGS: 241 14:09:20 -985.770360 1.9954 BFGS: 242 14:09:21 -986.178799 1.9703 BFGS: 243 14:09:22 -986.584966 1.9449 BFGS: 244 14:09:23 -986.988837 1.9194 BFGS: 245 14:09:23 -987.390674 1.9000 BFGS: 246 14:09:24 -987.790654 1.8744 BFGS: 247 14:09:25 -988.188418 1.8489 BFGS: 248 14:09:25 -988.583944 1.8235 BFGS: 249 14:09:27 -988.977575 1.8316 BFGS: 250 14:09:27 -989.369855 1.8353 BFGS: 251 14:09:28 -989.760073 1.8410 BFGS: 252 14:09:28 -990.148257 1.8451 BFGS: 253 14:09:29 -990.534429 1.8495 BFGS: 254 14:09:29 -990.918555 1.8536 BFGS: 255 14:09:29 -991.300728 1.8576 BFGS: 256 14:09:30 -991.680901 1.8617 BFGS: 257 14:09:30 -992.059140 1.8656 BFGS: 258 14:09:30 -992.435476 1.8694 BFGS: 259 14:09:31 -992.809959 1.8732 BFGS: 260 14:09:31 -993.182641 1.8769 BFGS: 261 14:09:31 -993.553580 1.8806 BFGS: 262 14:09:32 -993.922836 1.8843 BFGS: 263 14:09:32 -994.290501 1.8880 BFGS: 264 14:09:33 -994.656959 1.8937 BFGS: 265 14:09:34 -995.022114 1.8973 BFGS: 266 14:09:34 -995.385906 1.9013 BFGS: 267 14:09:35 -995.748816 1.9055 BFGS: 268 14:09:35 -996.111610 1.9099 BFGS: 269 14:09:36 -996.473403 1.9187 BFGS: 270 14:09:37 -996.834602 1.9225 BFGS: 271 14:09:37 -997.194840 1.9273 BFGS: 272 14:09:38 -997.554316 1.9319 BFGS: 273 14:09:39 -997.913153 1.9366 BFGS: 274 14:09:39 -998.271489 1.9414 BFGS: 275 14:09:40 -998.629478 1.9462 BFGS: 276 14:09:40 -998.987619 1.9576 BFGS: 277 14:09:41 -999.346362 1.9640 BFGS: 278 14:09:41 -999.705352 1.9685 BFGS: 279 14:09:42 -1000.064657 1.9737 BFGS: 280 14:09:43 -1000.424490 1.9789 BFGS: 281 14:09:43 -1000.785035 1.9844 BFGS: 282 14:09:43 -1001.146688 1.9899 BFGS: 283 14:09:44 -1001.509495 1.9954 BFGS: 284 14:09:45 -1001.873566 2.0012 BFGS: 285 14:09:45 -1002.239067 2.0065 BFGS: 286 14:09:45 -1002.605317 2.0098 BFGS: 287 14:09:46 -1002.972652 2.0113 BFGS: 288 14:09:46 -1003.341437 2.0115 BFGS: 289 14:09:47 -1003.712075 2.0105 BFGS: 290 14:09:48 -1004.085011 2.0086 BFGS: 291 14:09:48 -1004.460737 2.0059 BFGS: 292 14:09:49 -1004.839797 2.0026 BFGS: 293 14:09:50 -1005.222793 1.9988 BFGS: 294 14:09:50 -1005.610393 1.9945 BFGS: 295 14:09:51 -1006.004187 1.9898 BFGS: 296 14:09:52 -1006.405226 1.9866 BFGS: 297 14:09:52 -1006.813553 1.9825 BFGS: 298 14:09:53 -1007.230155 1.9830 BFGS: 299 14:09:54 -1007.656220 2.0518 BFGS: 300 14:09:54 -1008.093072 2.1260 BFGS: 301 14:09:54 -1008.542425 2.2032 BFGS: 302 14:09:54 -1009.005639 2.2853 BFGS: 303 14:09:55 -1009.484726 2.3727 BFGS: 304 14:09:55 -1009.981989 2.4662 BFGS: 305 14:09:55 -1010.500132 2.5666 BFGS: 306 14:09:55 -1011.042334 2.6749 BFGS: 307 14:09:56 -1011.612377 2.7922 BFGS: 308 14:09:56 -1012.214800 2.9201 BFGS: 309 14:09:57 -1012.855110 3.0603 BFGS: 310 14:09:58 -1013.540064 3.2151 BFGS: 311 14:09:58 -1014.278056 3.3871 BFGS: 312 14:09:59 -1015.079755 3.5798 BFGS: 313 14:09:59 -1015.958724 3.7975 BFGS: 314 14:09:59 -1016.932368 4.0457 BFGS: 315 14:10:00 -1018.024771 4.3376 BFGS: 316 14:10:01 -1019.270424 4.6716 BFGS: 317 14:10:01 -1020.707341 5.0630 BFGS: 318 14:10:02 -1022.396603 5.5275 BFGS: 319 14:10:02 -1024.418215 6.0826 BFGS: 320 14:10:03 -1026.895665 6.7547 BFGS: 321 14:10:03 -1029.998131 7.5720 BFGS: 322 14:10:04 -1033.974489 8.5691 BFGS: 323 14:10:04 -1039.176043 9.7810 BFGS: 324 14:10:05 -1046.095269 11.2404 BFGS: 325 14:10:05 -1055.392564 12.9513 BFGS: 326 14:10:06 -1066.349433 14.6645 BFGS: 327 14:10:06 -1078.733454 16.2701 BFGS: 328 14:10:07 -1092.421584 17.6876 BFGS: 329 14:10:07 -1107.205974 18.8305 BFGS: 330 14:10:08 -1122.787496 19.5874 BFGS: 331 14:10:08 -1138.751061 19.8333 BFGS: 332 14:10:08 -1154.562648 19.4297 BFGS: 333 14:10:09 -1169.572410 18.1735 BFGS: 334 14:10:09 -1183.033350 15.8863 BFGS: 335 14:10:10 -1194.178674 12.4060 BFGS: 336 14:10:10 -1202.161356 8.9707 BFGS: 337 14:10:11 -1206.912491 11.5791 BFGS: 338 14:10:11 -1210.442016 13.1474 BFGS: 339 14:10:12 -1213.647050 13.9376 BFGS: 340 14:10:12 -1216.694494 14.2763 BFGS: 341 14:10:13 -1219.657480 14.2814 BFGS: 342 14:10:13 -1222.491670 14.1208 BFGS: 343 14:10:13 -1225.238337 13.7729 BFGS: 344 14:10:14 -1227.831104 13.3923 BFGS: 345 14:10:14 -1230.335978 12.8780 BFGS: 346 14:10:14 -1232.679553 12.3910 BFGS: 347 14:10:15 -1234.945135 11.7626 BFGS: 348 14:10:16 -1237.030388 11.2343 BFGS: 349 14:10:16 -1239.055627 10.5221 BFGS: 350 14:10:17 -1240.889348 9.9695 BFGS: 351 14:10:17 -1242.669867 9.1976 BFGS: 352 14:10:18 -1244.255752 8.6116 BFGS: 353 14:10:18 -1245.777435 7.8159 BFGS: 354 14:10:19 -1247.120661 7.1820 BFGS: 355 14:10:19 -1248.374205 6.3954 BFGS: 356 14:10:20 -1249.471851 5.7134 BFGS: 357 14:10:21 -1250.460891 4.9188 BFGS: 358 14:10:21 -1251.303347 4.1933 BFGS: 359 14:10:22 -1252.026339 3.3871 BFGS: 360 14:10:22 -1252.608008 2.6310 BFGS: 361 14:10:23 -1253.064496 1.8138 BFGS: 362 14:10:24 -1253.386813 1.4219 BFGS: 363 14:10:24 -1253.588372 1.3549 BFGS: 364 14:10:25 -1253.677655 1.2751 BFGS: 365 14:10:26 -1253.702102 1.2518 BFGS: 366 14:10:27 -1253.769591 1.2552 BFGS: 367 14:10:27 -1253.877990 1.7350 BFGS: 368 14:10:28 -1254.005447 1.9418 BFGS: 369 14:10:28 -1254.155544 2.0310 BFGS: 370 14:10:29 -1254.311055 1.9553 BFGS: 371 14:10:30 -1254.463889 1.7687 BFGS: 372 14:10:30 -1254.601342 1.4705 BFGS: 373 14:10:31 -1254.716263 1.0943 BFGS: 374 14:10:32 -1254.803610 0.6333 BFGS: 375 14:10:32 -1254.859176 0.2229 BFGS: 376 14:10:33 -1254.878165 0.1192 BFGS: 377 14:10:34 -1254.892212 0.1770 BFGS: 378 14:10:34 -1254.895102 0.0895 BFGS: 379 14:10:34 -1254.895413 0.0318 BFGS: 380 14:10:35 -1254.895455 0.0147 BFGS: 381 14:10:35 -1254.895471 0.0028 BFGS: 382 14:10:36 -1254.895473 0.0011 BFGS: 383 14:10:37 -1254.895473 0.0003 BFGS: 384 14:10:37 -1254.895473 0.0001 BFGS: 385 14:10:38 -1254.895473 0.0000 BFGS: 386 14:10:39 -1254.895473 0.0000 BFGS: 387 14:10:40 -1254.895473 0.0000 BFGS: 388 14:10:40 -1254.895473 0.0000 BFGS: 389 14:10:41 -1254.895473 0.0000 BFGS: 390 14:10:41 -1254.895473 0.0000 BFGS: 391 14:10:41 -1254.895473 0.0000 BFGS: 392 14:10:42 -1254.895473 0.0000 BFGS: 393 14:10:43 -1254.895473 0.0000 BFGS: 394 14:10:43 -1254.895473 0.0000 BFGS: 395 14:10:43 -1254.895473 0.0000 Minimization converged after 395 steps. Maximum force component: 5.984681080123291e-09 eV/Angstrom Maximum stress component: 3.0003554206389127e-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 0.00000000e+00 2.50000000e-01] [1.25000000e-01 1.87289548e-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] [1.01653147e-32 2.50000000e-01 3.75000000e-01] [0.00000000e+00 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 0.00000000e+00 2.50000000e-01] [4.96505657e-01 5.43743850e-33 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] [2.17443343e-33 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 0.00000000e+00 2.50000000e-01] [2.46505657e-01 5.00000000e-01 7.50000000e-01] [7.53494343e-01 3.92703892e-32 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.53494343e-01] [0.00000000e+00 2.50000000e-01 7.46505657e-01] [5.00000000e-01 7.50000000e-01 2.46505657e-01] [1.59059755e-33 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, -6.527999637275414e-32, 1.0972649119003483e-32], [-4.33027575650034e-32, 10.200902937754549, 3.7811213758365514e-17], [-9.086104783566811e-33, 3.7811213758365465e-17, 10.200902937754552]]) forces = [[ 4.82825612e-29 6.70591127e-31 2.68236451e-30] [ 3.18111666e-29 -2.34706894e-30 3.68825120e-30] [-4.82825612e-29 -1.34118225e-30 -1.34118225e-30] [ 1.07294580e-28 4.97129805e-48 1.34118225e-30] [ 6.70591127e-30 -1.04612216e-28 -1.17353447e-30] [-5.36472902e-30 6.16943837e-29 7.37650240e-30] [-2.68236451e-30 -2.14589161e-29 -1.27412314e-29] [ 5.36472902e-30 -2.14589161e-29 6.70591127e-31] [-7.14725808e-62 6.70591127e-30 4.82825612e-29] [ 8.04709353e-30 -2.34706894e-30 1.87765516e-29] [-1.67647782e-30 -2.68236451e-30 -2.14589161e-29] [ 5.70002458e-30 7.71179796e-30 -1.07294580e-29] [-2.62288122e-09 -2.62288122e-09 -2.62288122e-09] [ 2.62288122e-09 2.62288122e-09 -2.62288122e-09] [ 2.62288122e-09 -2.62288122e-09 2.62288122e-09] [-2.62288122e-09 2.62288122e-09 2.62288122e-09] [-2.62288122e-09 -2.62288122e-09 -2.62288122e-09] [ 2.62288122e-09 2.62288122e-09 -2.62288122e-09] [-2.62288122e-09 2.62288122e-09 2.62288122e-09] [ 2.62288122e-09 -2.62288122e-09 2.62288122e-09] [-2.62288122e-09 -2.62288122e-09 -2.62288122e-09] [ 2.62288122e-09 2.62288122e-09 -2.62288122e-09] [ 2.62288122e-09 -2.62288122e-09 2.62288122e-09] [-2.62288122e-09 2.62288122e-09 2.62288122e-09] [-2.62288122e-09 -2.62288122e-09 -2.62288122e-09] [ 2.62288122e-09 2.62288122e-09 -2.62288122e-09] [-2.62288122e-09 2.62288122e-09 2.62288122e-09] [ 2.62288122e-09 -2.62288122e-09 2.62288122e-09] [ 1.78764011e-09 2.68236451e-30 -1.60941871e-29] [-1.78764011e-09 -1.03941625e-29 -1.92292200e-42] [-1.78764011e-09 1.07294580e-29 1.47530048e-29] [ 1.78764011e-09 1.34118225e-29 -2.14589161e-29] [ 4.69413789e-30 1.78764011e-09 6.61811559e-27] [ 2.68236451e-30 -1.78764011e-09 -6.63957451e-27] [-1.07294580e-29 -1.78764011e-09 -6.62616269e-27] [-1.87765516e-29 1.78764011e-09 6.62750387e-27] [ 2.68236451e-30 6.63152741e-27 1.78764011e-09] [-1.34118225e-29 -6.62314503e-27 -1.78764011e-09] [ 1.12324014e-29 -6.61375675e-27 -1.78764011e-09] [ 1.20706403e-29 6.58592722e-27 1.78764011e-09] [ 5.86767236e-31 1.78764011e-09 6.64292746e-27] [ 1.34118225e-30 -1.78764011e-09 -6.61811559e-27] [ 4.02354676e-30 -1.78764011e-09 -6.64628042e-27] [ 1.54235959e-29 1.78764011e-09 6.60470377e-27] [ 1.78764011e-09 5.36472902e-30 1.00588669e-30] [-1.78764011e-09 3.35295564e-30 -2.34706894e-30] [-1.78764011e-09 2.68236451e-30 -6.49635154e-30] [ 1.78764011e-09 1.34118225e-30 5.36472902e-30] [ 1.60941871e-29 6.62549209e-27 1.78764011e-09] [ 8.04709353e-30 -6.62482150e-27 -1.78764011e-09] [ 1.59227918e-42 -6.62188767e-27 -1.78764011e-09] [-2.14589161e-29 6.64158628e-27 1.78764011e-09] [-1.13048946e-09 -1.13048946e-09 -1.13048946e-09] [ 1.13048946e-09 1.13048946e-09 -1.13048946e-09] [ 1.13048946e-09 -1.13048946e-09 1.13048946e-09] [-1.13048946e-09 1.13048946e-09 1.13048946e-09] [-1.13048946e-09 -1.13048946e-09 -1.13048946e-09] [ 1.13048946e-09 1.13048946e-09 -1.13048946e-09] [-1.13048946e-09 1.13048946e-09 1.13048946e-09] [ 1.13048946e-09 -1.13048946e-09 1.13048946e-09] [-1.13048946e-09 -1.13048946e-09 -1.13048946e-09] [ 1.13048946e-09 1.13048946e-09 -1.13048946e-09] [ 1.13048946e-09 -1.13048946e-09 1.13048946e-09] [-1.13048946e-09 1.13048946e-09 1.13048946e-09] [-1.13048946e-09 -1.13048946e-09 -1.13048946e-09] [ 1.13048946e-09 1.13048946e-09 -1.13048946e-09] [-1.13048946e-09 1.13048946e-09 1.13048946e-09] [ 1.13048946e-09 -1.13048946e-09 1.13048946e-09] [ 5.98224219e-09 -5.98468108e-09 -1.30312499e-10] [-5.98224219e-09 5.98468108e-09 -1.30312499e-10] [-5.98224219e-09 -5.98468108e-09 1.30312499e-10] [ 5.98224219e-09 5.98468108e-09 1.30312499e-10] [-1.30312499e-10 5.98224219e-09 -5.98468108e-09] [-1.30312499e-10 -5.98224219e-09 5.98468108e-09] [ 1.30312499e-10 -5.98224219e-09 -5.98468108e-09] [ 1.30312499e-10 5.98224219e-09 5.98468108e-09] [-5.98468108e-09 -1.30312499e-10 5.98224219e-09] [ 5.98468108e-09 -1.30312499e-10 -5.98224219e-09] [-5.98468108e-09 1.30312499e-10 -5.98224219e-09] [ 5.98468108e-09 1.30312499e-10 5.98224219e-09] [-5.98468108e-09 5.98224219e-09 -1.30312499e-10] [ 5.98468108e-09 -5.98224219e-09 -1.30312499e-10] [-5.98468108e-09 -5.98224219e-09 1.30312499e-10] [ 5.98468108e-09 5.98224219e-09 1.30312499e-10] [ 5.98224219e-09 -1.30312499e-10 -5.98468108e-09] [-5.98224219e-09 -1.30312499e-10 5.98468108e-09] [-5.98224219e-09 1.30312499e-10 -5.98468108e-09] [ 5.98224219e-09 1.30312499e-10 5.98468108e-09] [-1.30312499e-10 -5.98468108e-09 5.98224219e-09] [-1.30312499e-10 5.98468108e-09 -5.98224219e-09] [ 1.30312499e-10 -5.98468108e-09 -5.98224219e-09] [ 1.30312499e-10 5.98468108e-09 5.98224219e-09] [ 5.98224219e-09 -5.98468108e-09 -1.30312499e-10] [-5.98224219e-09 5.98468108e-09 -1.30312499e-10] [-5.98224219e-09 -5.98468108e-09 1.30312499e-10] [ 5.98224219e-09 5.98468108e-09 1.30312499e-10] [-1.30312499e-10 5.98224219e-09 -5.98468108e-09] [-1.30312499e-10 -5.98224219e-09 5.98468108e-09] [ 1.30312499e-10 -5.98224219e-09 -5.98468108e-09] [ 1.30312499e-10 5.98224219e-09 5.98468108e-09] [-5.98468108e-09 -1.30312499e-10 5.98224219e-09] [ 5.98468108e-09 -1.30312499e-10 -5.98224219e-09] [-5.98468108e-09 1.30312499e-10 -5.98224219e-09] [ 5.98468108e-09 1.30312499e-10 5.98224219e-09] [-5.98468108e-09 5.98224219e-09 -1.30312499e-10] [ 5.98468108e-09 -5.98224219e-09 -1.30312499e-10] [-5.98468108e-09 -5.98224219e-09 1.30312499e-10] [ 5.98468108e-09 5.98224219e-09 1.30312499e-10] [ 5.98224219e-09 -1.30312499e-10 -5.98468108e-09] [-5.98224219e-09 -1.30312499e-10 5.98468108e-09] [-5.98224219e-09 1.30312499e-10 -5.98468108e-09] [ 5.98224219e-09 1.30312499e-10 5.98468108e-09] [-1.30312499e-10 -5.98468108e-09 5.98224219e-09] [-1.30312499e-10 5.98468108e-09 -5.98224219e-09] [ 1.30312499e-10 -5.98468108e-09 -5.98224219e-09] [ 1.30312499e-10 5.98468108e-09 5.98224219e-09]] stress = [ 3.00035542e-11 3.00035542e-11 3.00035542e-11 -1.42626939e-28 1.51618850e-32 -7.04242917e-50] energy per atom = -10.818064420972203 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0