element(s): ['Fe', 'P'] AFLOW prototype label: AB4_mC40_15_ae_4f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0893', '2.0617374', '2.3875386', '113.3069', '0.82677801', '0.25982292', '0.015739599', '0.70930988', '0.2334789', '0.82283753', '0.78419567', '0.24226564', '0.15839739', '0.9511151', '0.28844726', '0.85189168', '0.9761001'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0. 0. 0. ] [0. 0.82677801 0.25 ] [0.25982292 0.0157396 0.70930988] [0.7334789 0.32283753 0.78419567] [0.24226564 0.15839739 0.9511151 ] [0.78844726 0.35189168 0.9761001 ]] spacegroup = 15 cell = [[5.0893, 0, 0], [0, 10.4928, 0], [-4.8075777795692, 0, 11.159371250361]] ========================================= Step Time Energy fmax BFGS: 0 12:48:02 -504.544063 15.903161 BFGS: 1 12:48:02 -519.166145 10.038607 BFGS: 2 12:48:03 -526.170505 9.582852 BFGS: 3 12:48:03 -529.096732 9.569601 BFGS: 4 12:48:04 -530.832552 9.309717 BFGS: 5 12:48:04 -532.250625 9.185993 BFGS: 6 12:48:04 -533.493016 9.009593 BFGS: 7 12:48:05 -534.637814 8.836894 BFGS: 8 12:48:05 -535.719618 8.688249 BFGS: 9 12:48:06 -536.745545 8.497642 BFGS: 10 12:48:06 -537.734949 8.343357 BFGS: 11 12:48:06 -538.688282 8.175814 BFGS: 12 12:48:07 -539.608687 7.998135 BFGS: 13 12:48:07 -540.505461 7.844750 BFGS: 14 12:48:07 -541.374820 7.668368 BFGS: 15 12:48:08 -542.226258 7.503838 BFGS: 16 12:48:08 -543.062628 7.334150 BFGS: 17 12:48:09 -543.884086 7.164846 BFGS: 18 12:48:09 -544.700730 7.003225 BFGS: 19 12:48:09 -545.512505 6.854370 BFGS: 20 12:48:10 -546.325319 6.686427 BFGS: 21 12:48:10 -547.144195 6.546947 BFGS: 22 12:48:10 -547.966676 6.389254 BFGS: 23 12:48:11 -548.790391 6.249066 BFGS: 24 12:48:11 -549.616058 6.091973 BFGS: 25 12:48:11 -550.443784 5.943534 BFGS: 26 12:48:12 -551.273753 5.792826 BFGS: 27 12:48:12 -552.108059 5.648889 BFGS: 28 12:48:12 -552.947279 5.504811 BFGS: 29 12:48:13 -553.793030 5.370141 BFGS: 30 12:48:13 -554.644589 5.215043 BFGS: 31 12:48:14 -555.505984 5.074196 BFGS: 32 12:48:14 -556.376207 4.918137 BFGS: 33 12:48:14 -557.259500 4.776169 BFGS: 34 12:48:15 -558.155502 4.621115 BFGS: 35 12:48:15 -559.067827 4.478386 BFGS: 36 12:48:15 -559.997321 4.307838 BFGS: 37 12:48:16 -560.948414 4.215159 BFGS: 38 12:48:16 -561.737827 4.541039 BFGS: 39 12:48:16 -562.758125 4.656250 BFGS: 40 12:48:17 -563.780242 4.867508 BFGS: 41 12:48:17 -564.838376 5.016094 BFGS: 42 12:48:18 -565.922779 5.258072 BFGS: 43 12:48:18 -567.052128 5.288776 BFGS: 44 12:48:18 -568.183122 5.363764 BFGS: 45 12:48:19 -569.216188 5.793239 BFGS: 46 12:48:19 -570.647193 5.927038 BFGS: 47 12:48:19 -571.972453 6.213558 BFGS: 48 12:48:20 -573.298384 6.537462 BFGS: 49 12:48:20 -574.613719 6.865556 BFGS: 50 12:48:21 -575.760588 7.254388 BFGS: 51 12:48:21 -577.538217 7.574959 BFGS: 52 12:48:21 -578.986545 8.000360 BFGS: 53 12:48:22 -580.443191 8.385741 BFGS: 54 12:48:22 -581.878216 8.756947 BFGS: 55 12:48:22 -583.243356 9.972974 BFGS: 56 12:48:23 -584.466074 12.206166 BFGS: 57 12:48:23 -586.284090 10.296052 BFGS: 58 12:48:24 -587.929397 10.310775 BFGS: 59 12:48:24 -589.539660 10.368400 BFGS: 60 12:48:24 -591.109659 10.309710 BFGS: 61 12:48:25 -592.654574 10.266192 BFGS: 62 12:48:25 -594.177784 10.057557 BFGS: 63 12:48:26 -595.703241 9.929524 BFGS: 64 12:48:26 -597.234859 9.589855 BFGS: 65 12:48:26 -598.801939 9.386303 BFGS: 66 12:48:27 -600.410994 8.988478 BFGS: 67 12:48:27 -602.093981 8.697189 BFGS: 68 12:48:28 -603.855312 9.022680 BFGS: 69 12:48:28 -605.711055 9.598113 BFGS: 70 12:48:28 -607.644544 10.185042 BFGS: 71 12:48:29 -609.632007 10.761827 BFGS: 72 12:48:29 -611.624555 11.304165 BFGS: 73 12:48:30 -613.616029 11.802264 BFGS: 74 12:48:30 -615.603868 12.262897 BFGS: 75 12:48:31 -617.606542 12.651289 BFGS: 76 12:48:31 -619.568215 13.485259 BFGS: 77 12:48:32 -621.538658 15.245336 BFGS: 78 12:48:32 -623.802406 16.167869 BFGS: 79 12:48:32 -626.145061 17.218942 BFGS: 80 12:48:33 -628.804663 18.480132 BFGS: 81 12:48:33 -632.018642 19.700729 BFGS: 82 12:48:34 -635.955232 20.944236 BFGS: 83 12:48:34 -640.901594 21.983967 BFGS: 84 12:48:35 -646.504383 22.762473 BFGS: 85 12:48:35 -652.916705 24.152949 BFGS: 86 12:48:36 -660.062704 25.521839 BFGS: 87 12:48:36 -667.785220 26.444387 BFGS: 88 12:48:36 -675.489196 26.970167 BFGS: 89 12:48:37 -682.472615 26.839522 BFGS: 90 12:48:37 -688.286483 26.159116 BFGS: 91 12:48:38 -692.912000 25.719107 BFGS: 92 12:48:38 -696.449791 25.770753 BFGS: 93 12:48:39 -699.816292 26.564508 BFGS: 94 12:48:39 -703.144698 26.607401 BFGS: 95 12:48:39 -706.609066 27.743465 BFGS: 96 12:48:40 -709.930526 27.438432 BFGS: 97 12:48:40 -713.270393 28.310153 BFGS: 98 12:48:41 -716.417044 28.216499 BFGS: 99 12:48:41 -719.448555 28.528599 BFGS: 100 12:48:41 -722.335029 28.499489 BFGS: 101 12:48:42 -725.117478 28.541824 BFGS: 102 12:48:42 -727.812028 28.426215 BFGS: 103 12:48:43 -730.432073 28.292253 BFGS: 104 12:48:43 -732.975781 28.030078 BFGS: 105 12:48:44 -735.441047 27.723060 BFGS: 106 12:48:44 -737.818350 27.320904 BFGS: 107 12:48:45 -740.099612 26.876464 BFGS: 108 12:48:45 -742.276201 26.378604 BFGS: 109 12:48:45 -744.347005 26.130684 BFGS: 110 12:48:46 -746.313044 26.317012 BFGS: 111 12:48:46 -748.188630 26.363450 BFGS: 112 12:48:47 -749.982764 26.482621 BFGS: 113 12:48:47 -751.714510 26.536650 BFGS: 114 12:48:48 -753.394471 26.610946 BFGS: 115 12:48:48 -755.037001 26.650479 BFGS: 116 12:48:49 -756.650109 26.692414 BFGS: 117 12:48:49 -758.242700 26.713561 BFGS: 118 12:48:49 -759.820325 26.728674 BFGS: 119 12:48:50 -761.387894 26.727022 BFGS: 120 12:48:50 -762.946422 26.724282 BFGS: 121 12:48:51 -764.497527 26.705304 BFGS: 122 12:48:51 -766.041782 26.682488 BFGS: 123 12:48:51 -767.579332 26.650327 BFGS: 124 12:48:52 -769.110780 26.616588 BFGS: 125 12:48:52 -770.635494 26.576822 BFGS: 126 12:48:53 -772.154143 26.532240 BFGS: 127 12:48:53 -773.665795 26.486222 BFGS: 128 12:48:53 -775.169055 26.445052 BFGS: 129 12:48:54 -776.662166 26.393344 BFGS: 130 12:48:54 -778.146076 26.338315 BFGS: 131 12:48:55 -779.620101 26.284967 BFGS: 132 12:48:55 -781.083746 26.229174 BFGS: 133 12:48:55 -782.533894 26.168410 BFGS: 134 12:48:56 -783.974799 26.101918 BFGS: 135 12:48:56 -785.403356 26.035466 BFGS: 136 12:48:56 -786.823191 25.955648 BFGS: 137 12:48:57 -788.232360 25.869870 BFGS: 138 12:48:57 -789.631820 25.769413 BFGS: 139 12:48:58 -791.022707 25.662690 BFGS: 140 12:48:58 -792.406042 25.536999 BFGS: 141 12:48:58 -793.780413 25.401689 BFGS: 142 12:48:59 -795.146596 25.249625 BFGS: 143 12:48:59 -796.502537 25.078791 BFGS: 144 12:49:00 -797.846140 24.887249 BFGS: 145 12:49:00 -799.178547 24.682842 BFGS: 146 12:49:00 -800.488818 24.454858 BFGS: 147 12:49:01 -801.772235 24.213057 BFGS: 148 12:49:01 -803.028045 23.947668 BFGS: 149 12:49:01 -804.256452 23.667012 BFGS: 150 12:49:02 -805.457986 23.363389 BFGS: 151 12:49:02 -806.634450 23.042405 BFGS: 152 12:49:03 -807.787889 22.700370 BFGS: 153 12:49:03 -808.920994 22.339881 BFGS: 154 12:49:03 -810.037250 21.964042 BFGS: 155 12:49:04 -811.139603 21.565482 BFGS: 156 12:49:04 -812.230165 21.143429 BFGS: 157 12:49:04 -813.312486 20.706019 BFGS: 158 12:49:05 -814.391038 20.249699 BFGS: 159 12:49:05 -815.464863 19.772510 BFGS: 160 12:49:06 -816.538721 19.288434 BFGS: 161 12:49:06 -817.611472 18.786770 BFGS: 162 12:49:06 -818.688423 18.276294 BFGS: 163 12:49:07 -819.764317 17.751469 BFGS: 164 12:49:07 -820.848689 17.222231 BFGS: 165 12:49:07 -821.931199 16.678935 BFGS: 166 12:49:08 -823.024899 16.133515 BFGS: 167 12:49:08 -824.118397 15.575011 BFGS: 168 12:49:09 -825.203267 15.413531 BFGS: 169 12:49:09 -826.369066 15.686678 BFGS: 170 12:49:09 -827.663049 15.973807 BFGS: 171 12:49:10 -829.112288 16.246311 BFGS: 172 12:49:10 -830.707914 16.540500 BFGS: 173 12:49:10 -832.452058 16.818274 BFGS: 174 12:49:11 -834.334102 17.099186 BFGS: 175 12:49:11 -836.348937 17.363564 BFGS: 176 12:49:12 -838.485498 17.608559 BFGS: 177 12:49:12 -840.737740 17.834886 BFGS: 178 12:49:12 -843.082732 18.043015 BFGS: 179 12:49:13 -845.512632 18.226633 BFGS: 180 12:49:13 -848.017335 18.369124 BFGS: 181 12:49:14 -850.591663 18.484026 BFGS: 182 12:49:14 -853.229706 18.577745 BFGS: 183 12:49:14 -855.932600 18.645736 BFGS: 184 12:49:15 -858.707051 18.687185 BFGS: 185 12:49:15 -861.555857 18.704822 BFGS: 186 12:49:15 -864.487364 18.712939 BFGS: 187 12:49:16 -867.496807 18.710636 BFGS: 188 12:49:16 -870.581971 18.707650 BFGS: 189 12:49:17 -873.734011 18.694793 BFGS: 190 12:49:17 -876.938622 18.679199 BFGS: 191 12:49:17 -880.183794 18.657400 BFGS: 192 12:49:18 -883.449852 18.631559 BFGS: 193 12:49:18 -886.650807 18.597670 BFGS: 194 12:49:19 -889.751226 18.547068 BFGS: 195 12:49:19 -892.716690 18.481415 BFGS: 196 12:49:19 -895.506279 18.392128 BFGS: 197 12:49:20 -898.007766 18.280094 BFGS: 198 12:49:20 -901.351652 18.218807 BFGS: 199 12:49:21 -904.719148 18.441484 BFGS: 200 12:49:21 -907.721091 18.622981 BFGS: 201 12:49:21 -910.472499 18.738508 BFGS: 202 12:49:22 -912.983905 18.835494 BFGS: 203 12:49:22 -915.268971 18.876778 BFGS: 204 12:49:23 -917.342068 18.901260 BFGS: 205 12:49:23 -919.218615 18.886511 BFGS: 206 12:49:23 -920.910492 18.851769 BFGS: 207 12:49:24 -922.440185 18.786438 BFGS: 208 12:49:24 -923.836456 18.703135 BFGS: 209 12:49:25 -925.122808 18.593038 BFGS: 210 12:49:25 -926.318228 18.470379 BFGS: 211 12:49:26 -927.438962 18.327834 BFGS: 212 12:49:26 -928.497411 18.251507 BFGS: 213 12:49:27 -929.504105 18.252006 BFGS: 214 12:49:27 -930.466497 18.246277 BFGS: 215 12:49:28 -931.390708 18.236276 BFGS: 216 12:49:28 -932.282025 18.229827 BFGS: 217 12:49:29 -933.144084 18.218718 BFGS: 218 12:49:29 -933.980089 18.208769 BFGS: 219 12:49:30 -934.792221 18.198452 BFGS: 220 12:49:30 -935.582796 18.185748 BFGS: 221 12:49:31 -936.353366 18.171553 BFGS: 222 12:49:31 -937.105642 18.159181 BFGS: 223 12:49:32 -937.841072 18.149020 BFGS: 224 12:49:33 -938.561127 18.142710 BFGS: 225 12:49:33 -939.267011 18.136049 BFGS: 226 12:49:34 -939.959851 18.131967 BFGS: 227 12:49:34 -940.640877 18.133726 BFGS: 228 12:49:35 -941.311177 18.133686 BFGS: 229 12:49:35 -941.971445 18.135871 BFGS: 230 12:49:36 -942.622596 18.140034 BFGS: 231 12:49:36 -943.265537 18.145739 BFGS: 232 12:49:37 -943.901306 18.164261 BFGS: 233 12:49:37 -944.530279 18.171429 BFGS: 234 12:49:38 -945.153116 18.182849 BFGS: 235 12:49:38 -945.770536 18.192359 BFGS: 236 12:49:39 -946.383137 18.203494 BFGS: 237 12:49:39 -946.991441 18.210814 BFGS: 238 12:49:39 -947.595766 18.217978 BFGS: 239 12:49:40 -948.197495 18.226680 BFGS: 240 12:49:40 -948.796201 18.236180 BFGS: 241 12:49:41 -949.392957 18.237095 BFGS: 242 12:49:41 -949.986330 18.242941 BFGS: 243 12:49:42 -950.579445 18.238086 BFGS: 244 12:49:42 -951.168703 18.232385 BFGS: 245 12:49:43 -951.758459 18.222169 BFGS: 246 12:49:43 -952.345975 18.215025 BFGS: 247 12:49:44 -952.934503 18.199538 BFGS: 248 12:49:44 -953.522517 18.180558 BFGS: 249 12:49:45 -954.112191 18.156161 BFGS: 250 12:49:45 -954.703150 18.131309 BFGS: 251 12:49:46 -955.295675 18.097162 BFGS: 252 12:49:46 -955.890127 18.063190 BFGS: 253 12:49:47 -956.486792 18.023209 BFGS: 254 12:49:47 -957.086040 17.981254 BFGS: 255 12:49:48 -957.687998 17.940379 BFGS: 256 12:49:48 -958.292889 17.890761 BFGS: 257 12:49:49 -958.900903 17.841914 BFGS: 258 12:49:49 -959.511577 17.788108 BFGS: 259 12:49:49 -960.125507 17.726642 BFGS: 260 12:49:50 -960.742563 17.663272 BFGS: 261 12:49:50 -961.362682 17.597025 BFGS: 262 12:49:51 -961.985381 17.526811 BFGS: 263 12:49:52 -962.610778 17.455330 BFGS: 264 12:49:52 -963.238790 17.378266 BFGS: 265 12:49:52 -963.869214 17.296847 BFGS: 266 12:49:53 -964.502119 17.213175 BFGS: 267 12:49:53 -965.137053 17.125094 BFGS: 268 12:49:54 -965.774000 17.034953 BFGS: 269 12:49:54 -966.412383 16.940764 BFGS: 270 12:49:55 -967.052276 16.844409 BFGS: 271 12:49:55 -967.693115 16.743622 BFGS: 272 12:49:56 -968.335000 16.641043 BFGS: 273 12:49:57 -968.977370 16.533907 BFGS: 274 12:49:57 -969.619928 16.426268 BFGS: 275 12:49:58 -970.262136 16.311595 BFGS: 276 12:49:58 -970.905179 16.198132 BFGS: 277 12:49:59 -971.547422 16.079627 BFGS: 278 12:49:59 -972.190684 15.968363 BFGS: 279 12:50:00 -972.832956 15.847376 BFGS: 280 12:50:00 -973.476355 15.723355 BFGS: 281 12:50:01 -974.118132 15.591401 BFGS: 282 12:50:01 -974.761013 15.461807 BFGS: 283 12:50:02 -975.402116 15.325425 BFGS: 284 12:50:02 -976.044546 15.190496 BFGS: 285 12:50:03 -976.685406 15.047836 BFGS: 286 12:50:03 -977.328146 14.914545 BFGS: 287 12:50:04 -977.970165 14.770383 BFGS: 288 12:50:04 -978.613337 14.621615 BFGS: 289 12:50:05 -979.255205 14.466155 BFGS: 290 12:50:05 -979.899329 14.311567 BFGS: 291 12:50:06 -980.542944 14.148561 BFGS: 292 12:50:07 -981.188023 13.986766 BFGS: 293 12:50:07 -981.833372 13.818075 BFGS: 294 12:50:08 -982.479659 13.648584 BFGS: 295 12:50:08 -983.126704 13.474338 BFGS: 296 12:50:09 -983.773786 13.295090 BFGS: 297 12:50:09 -984.421941 13.115047 BFGS: 298 12:50:10 -985.068645 12.926607 BFGS: 299 12:50:10 -985.717540 12.747745 BFGS: 300 12:50:11 -986.363413 12.551051 BFGS: 301 12:50:11 -987.011219 12.359049 BFGS: 302 12:50:12 -987.654281 12.144458 BFGS: 303 12:50:12 -988.298910 11.940996 BFGS: 304 12:50:13 -988.938909 11.719317 BFGS: 305 12:50:13 -989.579522 11.502793 BFGS: 306 12:50:14 -990.216191 11.272818 BFGS: 307 12:50:14 -990.852353 11.049119 BFGS: 308 12:50:15 -991.484553 10.812741 BFGS: 309 12:50:15 -992.115443 10.568771 BFGS: 310 12:50:16 -992.741520 10.321428 BFGS: 311 12:50:17 -993.364190 10.062631 BFGS: 312 12:50:17 -993.980116 9.792430 BFGS: 313 12:50:18 -994.591869 9.524977 BFGS: 314 12:50:18 -995.197549 9.240139 BFGS: 315 12:50:19 -995.797020 8.951277 BFGS: 316 12:50:19 -996.387992 8.641678 BFGS: 317 12:50:19 -996.971201 8.324038 BFGS: 318 12:50:20 -997.541881 8.025591 BFGS: 319 12:50:20 -998.086339 7.692213 BFGS: 320 12:50:21 -998.607645 7.355220 BFGS: 321 12:50:21 -999.103576 7.023857 BFGS: 322 12:50:22 -999.577493 6.678607 BFGS: 323 12:50:22 -1000.027591 6.341261 BFGS: 324 12:50:23 -1000.457243 5.991674 BFGS: 325 12:50:23 -1000.865556 5.697288 BFGS: 326 12:50:24 -1001.255365 5.593908 BFGS: 327 12:50:24 -1001.627414 5.502824 BFGS: 328 12:50:25 -1001.984288 5.393915 BFGS: 329 12:50:25 -1002.327929 5.299998 BFGS: 330 12:50:26 -1002.661086 5.233276 BFGS: 331 12:50:26 -1002.986829 5.271056 BFGS: 332 12:50:27 -1003.308120 5.319481 BFGS: 333 12:50:27 -1003.630682 5.379467 BFGS: 334 12:50:28 -1003.956240 5.451323 BFGS: 335 12:50:28 -1004.258353 5.525391 BFGS: 336 12:50:29 -1004.543132 5.601363 BFGS: 337 12:50:29 -1004.812495 5.675356 BFGS: 338 12:50:30 -1005.070376 5.753523 BFGS: 339 12:50:30 -1005.316948 5.825458 BFGS: 340 12:50:30 -1005.555761 5.897955 BFGS: 341 12:50:31 -1005.785153 5.965008 BFGS: 342 12:50:31 -1006.008510 6.039131 BFGS: 343 12:50:32 -1006.224603 6.100602 BFGS: 344 12:50:32 -1006.436339 6.172797 BFGS: 345 12:50:33 -1006.638885 6.229991 BFGS: 346 12:50:33 -1006.835951 6.283470 BFGS: 347 12:50:33 -1007.031539 6.336892 BFGS: 348 12:50:34 -1007.224624 6.387347 BFGS: 349 12:50:34 -1007.414596 6.436177 BFGS: 350 12:50:34 -1007.600960 6.480170 BFGS: 351 12:50:35 -1007.786132 6.522542 BFGS: 352 12:50:35 -1007.970553 6.563447 BFGS: 353 12:50:36 -1008.153329 6.602001 BFGS: 354 12:50:36 -1008.333053 6.641808 BFGS: 355 12:50:36 -1008.510134 6.675312 BFGS: 356 12:50:37 -1008.686055 6.708599 BFGS: 357 12:50:37 -1008.859532 6.739291 BFGS: 358 12:50:38 -1009.034272 6.769377 BFGS: 359 12:50:38 -1009.208486 6.804152 BFGS: 360 12:50:39 -1009.378429 6.832740 BFGS: 361 12:50:39 -1009.554352 6.860896 BFGS: 362 12:50:40 -1009.728218 6.885733 BFGS: 363 12:50:40 -1009.898969 6.909081 BFGS: 364 12:50:40 -1010.067807 6.929642 BFGS: 365 12:50:41 -1010.237721 6.953426 BFGS: 366 12:50:41 -1010.405294 6.969425 BFGS: 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4.554726 BFGS: 726 12:53:01 -1140.248695 4.586344 BFGS: 727 12:53:01 -1140.288292 4.617088 BFGS: 728 12:53:02 -1140.326147 4.647622 BFGS: 729 12:53:02 -1140.362311 4.677426 BFGS: 730 12:53:02 -1140.396821 4.706520 BFGS: 731 12:53:03 -1140.429688 4.734874 BFGS: 732 12:53:03 -1140.460962 4.762628 BFGS: 733 12:53:03 -1140.490678 4.789738 BFGS: 734 12:53:04 -1140.518878 4.816039 BFGS: 735 12:53:04 -1140.545664 4.843482 BFGS: 736 12:53:04 -1140.571049 4.867060 BFGS: 737 12:53:05 -1140.595056 4.890068 BFGS: 738 12:53:05 -1140.617774 4.912989 BFGS: 739 12:53:05 -1140.639318 4.934367 BFGS: 740 12:53:06 -1140.659751 4.955608 BFGS: 741 12:53:06 -1140.679248 4.974159 BFGS: 742 12:53:07 -1140.698017 4.992553 BFGS: 743 12:53:07 -1140.716221 5.006915 BFGS: 744 12:53:07 -1140.734196 5.020275 BFGS: 745 12:53:08 -1140.752492 5.024747 BFGS: 746 12:53:08 -1140.771491 5.035640 BFGS: 747 12:53:08 -1140.792677 5.035827 BFGS: 748 12:53:09 -1140.818037 5.025378 BFGS: 749 12:53:09 -1140.852942 4.991465 BFGS: 750 12:53:09 -1140.901563 4.906634 BFGS: 751 12:53:10 -1140.943288 4.828983 BFGS: 752 12:53:10 -1140.970022 4.782303 BFGS: 753 12:53:10 -1140.993106 4.745532 BFGS: 754 12:53:11 -1141.013955 4.713709 BFGS: 755 12:53:11 -1141.033035 4.684721 BFGS: 756 12:53:11 -1141.050427 4.656842 BFGS: 757 12:53:12 -1141.066287 4.629947 BFGS: 758 12:53:12 -1141.080744 4.604961 BFGS: 759 12:53:12 -1141.093957 4.580948 BFGS: 760 12:53:13 -1141.106155 4.558690 BFGS: 761 12:53:13 -1141.117668 4.537745 BFGS: 762 12:53:14 -1141.129018 4.518898 BFGS: 763 12:53:14 -1141.140872 4.501161 BFGS: 764 12:53:14 -1141.154441 4.487622 BFGS: 765 12:53:15 -1141.171611 4.476264 BFGS: 766 12:53:15 -1141.195842 4.473005 BFGS: 767 12:53:15 -1141.233617 4.476336 BFGS: 768 12:53:16 -1141.300076 4.517691 BFGS: 769 12:53:16 -1141.349691 4.556868 BFGS: 770 12:53:16 -1141.396726 4.609452 BFGS: 771 12:53:17 -1141.433214 4.640785 BFGS: 772 12:53:17 -1141.464187 4.671311 BFGS: 773 12:53:17 -1141.491790 4.693629 BFGS: 774 12:53:18 -1141.517074 4.713194 BFGS: 775 12:53:18 -1141.540460 4.729463 BFGS: 776 12:53:18 -1141.562201 4.743309 BFGS: 777 12:53:19 -1141.582473 4.754506 BFGS: 778 12:53:19 -1141.601437 4.763476 BFGS: 779 12:53:19 -1141.619230 4.769977 BFGS: 780 12:53:20 -1141.635916 4.775992 BFGS: 781 12:53:20 -1141.651685 4.776765 BFGS: 782 12:53:21 -1141.666632 4.778337 BFGS: 783 12:53:21 -1141.680922 4.773546 BFGS: 784 12:53:21 -1141.694683 4.769678 BFGS: 785 12:53:22 -1141.708087 4.761217 BFGS: 786 12:53:22 -1141.721316 4.751504 BFGS: 787 12:53:22 -1141.734496 4.736827 BFGS: 788 12:53:23 -1141.747806 4.721631 BFGS: 789 12:53:23 -1141.761380 4.701771 BFGS: 790 12:53:23 -1141.775366 4.682389 BFGS: 791 12:53:24 -1141.790072 4.658115 BFGS: 792 12:53:24 -1141.805342 4.632644 BFGS: 793 12:53:24 -1141.821532 4.606131 BFGS: 794 12:53:25 -1141.838655 4.574123 BFGS: 795 12:53:25 -1141.856857 4.543895 BFGS: 796 12:53:25 -1141.876221 4.508798 BFGS: 797 12:53:26 -1141.896663 4.476282 BFGS: 798 12:53:26 -1141.918332 4.439335 BFGS: 799 12:53:26 -1141.941129 4.401586 BFGS: 800 12:53:27 -1141.964908 4.366106 BFGS: 801 12:53:27 -1141.989825 4.332297 BFGS: 802 12:53:28 -1142.015836 4.294264 BFGS: 803 12:53:28 -1142.042846 4.260096 BFGS: 804 12:53:28 -1142.070794 4.222945 BFGS: 805 12:53:29 -1142.099589 4.189752 BFGS: 806 12:53:29 -1142.129272 4.154337 BFGS: 807 12:53:29 -1142.159608 4.122598 BFGS: 808 12:53:30 -1142.190533 4.089349 BFGS: 809 12:53:30 -1142.221962 4.059628 BFGS: 810 12:53:30 -1142.253837 4.028997 BFGS: 811 12:53:31 -1142.286085 4.001423 BFGS: 812 12:53:31 -1142.318657 3.973352 BFGS: 813 12:53:31 -1142.351489 3.947962 BFGS: 814 12:53:32 -1142.384542 3.922366 BFGS: 815 12:53:32 -1142.417764 3.899114 BFGS: 816 12:53:32 -1142.451120 3.875855 BFGS: 817 12:53:33 -1142.484570 3.854639 BFGS: 818 12:53:33 -1142.518087 3.833550 BFGS: 819 12:53:33 -1142.551667 3.811614 BFGS: 820 12:53:34 -1142.584988 3.796921 BFGS: 821 12:53:34 -1142.618349 3.778740 BFGS: 822 12:53:35 -1142.651697 3.762958 BFGS: 823 12:53:35 -1142.685016 3.746407 BFGS: 824 12:53:36 -1142.718290 3.731789 BFGS: 825 12:53:36 -1142.751393 3.717440 BFGS: 826 12:53:36 -1142.784429 3.703459 BFGS: 827 12:53:37 -1142.817375 3.690381 BFGS: 828 12:53:37 -1142.850217 3.677799 BFGS: 829 12:53:38 -1142.882939 3.665829 BFGS: 830 12:53:38 -1142.915530 3.654365 BFGS: 831 12:53:39 -1142.947980 3.643410 BFGS: 832 12:53:39 -1142.980280 3.632924 BFGS: 833 12:53:40 -1143.012153 3.621192 BFGS: 834 12:53:40 -1143.043911 3.612877 BFGS: 835 12:53:40 -1143.075539 3.602784 BFGS: 836 12:53:41 -1143.107012 3.594778 BFGS: 837 12:53:41 -1143.138326 3.585750 BFGS: 838 12:53:42 -1143.169465 3.578220 BFGS: 839 12:53:42 -1143.200426 3.570005 BFGS: 840 12:53:42 -1143.231200 3.562933 BFGS: 841 12:53:43 -1143.261786 3.555392 BFGS: 842 12:53:43 -1143.292178 3.548739 BFGS: 843 12:53:44 -1143.322390 3.541772 BFGS: 844 12:53:44 -1143.352321 3.535887 BFGS: 845 12:53:44 -1143.382077 3.528529 BFGS: 846 12:53:45 -1143.411582 3.522844 BFGS: 847 12:53:45 -1143.440930 3.516556 BFGS: 848 12:53:45 -1143.470119 3.511171 BFGS: 849 12:53:46 -1143.499147 3.505359 BFGS: 850 12:53:46 -1143.528018 3.500084 BFGS: 851 12:53:47 -1143.556743 3.494604 BFGS: 852 12:53:47 -1143.585167 3.493861 BFGS: 853 12:53:47 -1143.613540 3.484340 BFGS: 854 12:53:48 -1143.643743 3.427220 BFGS: 855 12:53:48 -1143.671724 3.427159 BFGS: 856 12:53:49 -1143.699459 3.423226 BFGS: 857 12:53:49 -1143.726887 3.419922 BFGS: 858 12:53:49 -1143.754059 3.416288 BFGS: 859 12:53:50 -1143.781011 3.412668 BFGS: 860 12:53:50 -1143.807782 3.408904 BFGS: 861 12:53:51 -1143.834408 3.405076 BFGS: 862 12:53:51 -1143.860922 3.401136 BFGS: 863 12:53:51 -1143.887352 3.397105 BFGS: 864 12:53:52 -1143.913725 3.392966 BFGS: 865 12:53:52 -1143.940065 3.388722 BFGS: 866 12:53:53 -1143.966701 3.383241 BFGS: 867 12:53:53 -1143.993232 3.379702 BFGS: 868 12:53:53 -1144.019743 3.374198 BFGS: 869 12:53:54 -1144.046232 3.371901 BFGS: 870 12:53:54 -1144.072736 3.367484 BFGS: 871 12:53:55 -1144.099238 3.362730 BFGS: 872 12:53:55 -1144.125756 3.357762 BFGS: 873 12:53:55 -1144.152295 3.352593 BFGS: 874 12:53:56 -1144.178867 3.347285 BFGS: 875 12:53:56 -1144.205886 3.340451 BFGS: 876 12:53:56 -1144.232687 3.336303 BFGS: 877 12:53:57 -1144.259466 3.330913 BFGS: 878 12:53:57 -1144.286228 3.325345 BFGS: 879 12:53:58 -1144.312986 3.319454 BFGS: 880 12:53:58 -1144.339744 3.313384 BFGS: 881 12:53:58 -1144.366504 3.307112 BFGS: 882 12:53:59 -1144.393264 3.300673 BFGS: 883 12:53:59 -1144.420023 3.294059 BFGS: 884 12:54:00 -1144.446777 3.287279 BFGS: 885 12:54:00 -1144.473522 3.280332 BFGS: 886 12:54:00 -1144.500255 3.273218 BFGS: 887 12:54:01 -1144.526972 3.265936 BFGS: 888 12:54:01 -1144.553669 3.258488 BFGS: 889 12:54:02 -1144.580341 3.250872 BFGS: 890 12:54:02 -1144.606984 3.243088 BFGS: 891 12:54:03 -1144.633593 3.235135 BFGS: 892 12:54:03 -1144.660165 3.227013 BFGS: 893 12:54:03 -1144.686872 3.217774 BFGS: 894 12:54:04 -1144.713423 3.209757 BFGS: 895 12:54:04 -1144.739909 3.201359 BFGS: 896 12:54:04 -1144.766749 3.191756 BFGS: 897 12:54:05 -1144.793329 3.184201 BFGS: 898 12:54:05 -1144.819781 3.175300 BFGS: 899 12:54:06 -1144.846116 3.166422 BFGS: 900 12:54:06 -1144.872349 3.157101 BFGS: 901 12:54:07 -1144.898482 3.147656 BFGS: 902 12:54:07 -1144.924515 3.137956 BFGS: 903 12:54:07 -1144.950449 3.128092 BFGS: 904 12:54:08 -1144.976284 3.119618 BFGS: 905 12:54:08 -1145.002341 3.107898 BFGS: 906 12:54:08 -1145.028104 3.098402 BFGS: 907 12:54:09 -1145.053721 3.087775 BFGS: 908 12:54:09 -1145.079186 3.077194 BFGS: 909 12:54:09 -1145.104514 3.066271 BFGS: 910 12:54:10 -1145.129707 3.055220 BFGS: 911 12:54:10 -1145.154766 3.043956 BFGS: 912 12:54:10 -1145.179690 3.032538 BFGS: 913 12:54:11 -1145.204476 3.020946 BFGS: 914 12:54:11 -1145.229123 3.009199 BFGS: 915 12:54:12 -1145.253627 2.997293 BFGS: 916 12:54:12 -1145.277984 2.985237 BFGS: 917 12:54:12 -1145.302192 2.973032 BFGS: 918 12:54:13 -1145.326246 2.960682 BFGS: 919 12:54:13 -1145.350142 2.948190 BFGS: 920 12:54:14 -1145.373878 2.935560 BFGS: 921 12:54:14 -1145.397448 2.922795 BFGS: 922 12:54:14 -1145.420850 2.909899 BFGS: 923 12:54:15 -1145.444079 2.896874 BFGS: 924 12:54:15 -1145.467131 2.883724 BFGS: 925 12:54:16 -1145.490003 2.870454 BFGS: 926 12:54:16 -1145.512690 2.857066 BFGS: 927 12:54:17 -1145.535189 2.843564 BFGS: 928 12:54:17 -1145.557496 2.829953 BFGS: 929 12:54:17 -1145.579607 2.816236 BFGS: 930 12:54:18 -1145.601519 2.802418 BFGS: 931 12:54:18 -1145.623228 2.788503 BFGS: 932 12:54:19 -1145.644730 2.774496 BFGS: 933 12:54:19 -1145.666022 2.760400 BFGS: 934 12:54:19 -1145.687102 2.746221 BFGS: 935 12:54:20 -1145.707965 2.731964 BFGS: 936 12:54:20 -1145.728608 2.717633 BFGS: 937 12:54:21 -1145.749030 2.703234 BFGS: 938 12:54:21 -1145.769227 2.688773 BFGS: 939 12:54:21 -1145.789198 2.674254 BFGS: 940 12:54:22 -1145.808940 2.659684 BFGS: 941 12:54:22 -1145.828453 2.645067 BFGS: 942 12:54:23 -1145.847737 2.631744 BFGS: 943 12:54:23 -1145.867382 2.616408 BFGS: 944 12:54:24 -1145.886143 2.603306 BFGS: 945 12:54:24 -1145.904845 2.588087 BFGS: 946 12:54:24 -1145.923258 2.573577 BFGS: 947 12:54:25 -1145.941494 2.558687 BFGS: 948 12:54:25 -1145.959548 2.543935 BFGS: 949 12:54:26 -1145.977467 2.529105 BFGS: 950 12:54:26 -1145.995351 2.514259 BFGS: 951 12:54:26 -1146.013573 2.499139 BFGS: 952 12:54:27 -1146.047088 2.470909 BFGS: 953 12:54:27 -1146.064654 2.458170 BFGS: 954 12:54:28 -1146.085253 2.445255 BFGS: 955 12:54:28 -1146.179072 2.493455 BFGS: 956 12:54:28 -1146.219826 2.483086 BFGS: 957 12:54:29 -1146.320960 2.497092 BFGS: 958 12:54:29 -1146.525232 2.464906 BFGS: 959 12:54:30 -1146.728991 2.481486 BFGS: 960 12:54:30 -1146.877206 2.523548 BFGS: 961 12:54:31 -1146.984544 2.515908 BFGS: 962 12:54:31 -1147.056747 2.425364 BFGS: 963 12:54:31 -1147.153358 2.212424 BFGS: 964 12:54:32 -1147.249349 1.935602 BFGS: 965 12:54:32 -1147.319485 1.748037 BFGS: 966 12:54:33 -1147.386429 1.593484 BFGS: 967 12:54:33 -1147.478441 1.450346 BFGS: 968 12:54:34 -1147.573647 1.496828 BFGS: 969 12:54:34 -1147.635272 1.632676 BFGS: 970 12:54:34 -1147.671862 1.517098 BFGS: 971 12:54:35 -1147.699472 1.588008 BFGS: 972 12:54:35 -1147.725863 1.663647 BFGS: 973 12:54:36 -1147.740462 1.589000 BFGS: 974 12:54:36 -1147.747844 1.478061 BFGS: 975 12:54:36 -1147.752954 1.425186 BFGS: 976 12:54:37 -1147.759465 1.430642 BFGS: 977 12:54:37 -1147.772623 1.367446 BFGS: 978 12:54:38 -1147.798635 1.190104 BFGS: 979 12:54:38 -1147.849639 0.957541 BFGS: 980 12:54:38 -1147.926067 0.825591 BFGS: 981 12:54:39 -1147.991978 0.763774 BFGS: 982 12:54:39 -1148.037728 0.568372 BFGS: 983 12:54:39 -1148.066937 0.517249 BFGS: 984 12:54:40 -1148.075258 0.485555 BFGS: 985 12:54:40 -1148.081692 0.424096 BFGS: 986 12:54:40 -1148.087067 0.361007 BFGS: 987 12:54:41 -1148.091638 0.291818 BFGS: 988 12:54:41 -1148.094033 0.224826 BFGS: 989 12:54:42 -1148.095277 0.193350 BFGS: 990 12:54:42 -1148.096172 0.162430 BFGS: 991 12:54:42 -1148.097017 0.097533 BFGS: 992 12:54:43 -1148.097620 0.096303 BFGS: 993 12:54:43 -1148.097906 0.064706 BFGS: 994 12:54:43 -1148.098027 0.031695 BFGS: 995 12:54:44 -1148.098099 0.025199 BFGS: 996 12:54:44 -1148.098146 0.013731 BFGS: 997 12:54:45 -1148.098158 0.007478 BFGS: 998 12:54:45 -1148.098161 0.002652 BFGS: 999 12:54:45 -1148.098162 0.002709 BFGS: 1000 12:54:46 -1148.098162 0.001460 BFGS: 1001 12:54:46 -1148.098162 0.000846 BFGS: 1002 12:54:46 -1148.098162 0.000294 BFGS: 1003 12:54:47 -1148.098162 0.000088 BFGS: 1004 12:54:47 -1148.098162 0.000020 BFGS: 1005 12:54:48 -1148.098162 0.000005 BFGS: 1006 12:54:48 -1148.098162 0.000002 BFGS: 1007 12:54:48 -1148.098162 0.000000 BFGS: 1008 12:54:49 -1148.098162 0.000000 BFGS: 1009 12:54:49 -1148.098162 0.000000 BFGS: 1010 12:54:50 -1148.098162 0.000000 Minimization converged after 1010 steps. Maximum force component: 1.1304017274096257e-08 eV/Angstrom Maximum stress component: 4.0424526656772463e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 1.56878209e-30 7.79432149e-31] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.90023359e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.45196035e-15 1.07089788e-11 7.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.69764587e-12 6.55845219e-01] [5.00000000e-01 2.69764276e-12 8.44154781e-01] [1.47237778e-11 5.00000000e-01 6.55845219e-01] [1.00000000e+00 5.00000000e-01 8.44154781e-01] [5.00000000e-01 1.00000000e+00 3.44154781e-01] [5.00000000e-01 1.00000000e+00 1.55845219e-01] [1.00000000e+00 5.00000000e-01 3.44154781e-01] [1.47217794e-11 5.00000000e-01 1.55845219e-01] [7.50000000e-01 2.50000000e-01 6.58808079e-01] [2.50000000e-01 2.50000000e-01 8.41191921e-01] [2.50000000e-01 7.50000000e-01 6.58808079e-01] [7.50000000e-01 7.50000000e-01 8.41191921e-01] [2.50000000e-01 7.50000000e-01 3.41191921e-01] [7.50000000e-01 7.50000000e-01 1.58808079e-01] [7.50000000e-01 2.50000000e-01 3.41191921e-01] [2.50000000e-01 2.50000000e-01 1.58808079e-01] [4.89190587e-01 1.66616893e-01 8.94617713e-13] [5.10809413e-01 1.66616893e-01 5.00000000e-01] [9.89190587e-01 6.66616893e-01 8.95949981e-13] [1.08094132e-02 6.66616893e-01 5.00000000e-01] [5.10809413e-01 8.33383107e-01 1.00000000e+00] [4.89190587e-01 8.33383107e-01 5.00000000e-01] [1.08094132e-02 3.33383107e-01 1.00000000e+00] [9.89190587e-01 3.33383107e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 8.47177504e-01] [2.50000000e-01 2.50000000e-01 6.52822496e-01] [2.50000000e-01 7.50000000e-01 8.47177504e-01] [7.50000000e-01 7.50000000e-01 6.52822496e-01] [2.50000000e-01 7.50000000e-01 1.52822496e-01] [7.50000000e-01 7.50000000e-01 3.47177504e-01] [7.50000000e-01 2.50000000e-01 1.52822496e-01] [2.50000000e-01 2.50000000e-01 3.47177504e-01]] cellpar = Cell([[3.976113898943388, -1.942827708980951e-18, 1.046145927496486], [4.4054012370011764e-18, 7.1202938108344584, 7.222229477629442e-17], [-2.7714597082540324, 8.059750449510129e-17, 10.533558632798993]]) forces = [[-3.76392097e-29 -2.80846071e-30 -9.90316348e-30] [-2.73287027e-31 7.94752754e-48 1.03868907e-30] [-1.25464032e-29 1.12338428e-29 -3.30105449e-30] [ 2.82294073e-29 1.12338428e-29 7.42737261e-30] [ 6.97642491e-27 1.13040173e-08 1.14724956e-25] [ 6.97642491e-27 1.13040173e-08 1.14724956e-25] [-6.96197790e-27 -1.13040173e-08 -1.14703386e-25] [-6.92842559e-27 -1.13040173e-08 -1.14703443e-25] [-3.29811790e-09 6.60615407e-10 2.58466745e-09] [ 3.29811790e-09 6.60615407e-10 -2.58466745e-09] [-3.29811790e-09 6.60615407e-10 2.58466745e-09] [ 3.29811790e-09 6.60615407e-10 -2.58466745e-09] [ 3.29811790e-09 -6.60615407e-10 -2.58466745e-09] [-3.29811790e-09 -6.60615407e-10 2.58466745e-09] [ 3.29811790e-09 -6.60615407e-10 -2.58466745e-09] [-3.29811790e-09 -6.60615407e-10 2.58466745e-09] [ 2.21602315e-09 -1.68024088e-10 -2.17541682e-09] [-2.21602315e-09 -1.68024088e-10 2.17541682e-09] [ 2.21602315e-09 -1.68024088e-10 -2.17541682e-09] [-2.21602315e-09 -1.68024088e-10 2.17541682e-09] [-2.21602315e-09 1.68024088e-10 2.17541682e-09] [ 2.21602315e-09 1.68024088e-10 -2.17541682e-09] [-2.21602315e-09 1.68024088e-10 2.17541682e-09] [ 2.21602315e-09 1.68024088e-10 -2.17541682e-09] [ 2.38382087e-09 -1.57860534e-09 -4.63298344e-09] [-2.38382087e-09 -1.57860534e-09 4.63298344e-09] [ 2.38382087e-09 -1.57860534e-09 -4.63298344e-09] [-2.38382087e-09 -1.57860534e-09 4.63298344e-09] [-2.38382087e-09 1.57860534e-09 4.63298344e-09] [ 2.38382087e-09 1.57860534e-09 -4.63298344e-09] [-2.38382087e-09 1.57860534e-09 4.63298344e-09] [ 2.38382087e-09 1.57860534e-09 -4.63298344e-09] [ 1.04002940e-10 2.97227964e-09 3.13073691e-09] [-1.04002940e-10 2.97227964e-09 -3.13073691e-09] [ 1.04002940e-10 2.97227964e-09 3.13073691e-09] [-1.04002940e-10 2.97227964e-09 -3.13073691e-09] [-1.04002940e-10 -2.97227964e-09 -3.13073691e-09] [ 1.04002940e-10 -2.97227964e-09 3.13073691e-09] [-1.04002940e-10 -2.97227964e-09 -3.13073691e-09] [ 1.04002940e-10 -2.97227964e-09 3.13073691e-09]] stress = [ 2.85233739e-11 2.48188576e-10 4.04245267e-10 -5.48040788e-26 -2.15740948e-10 3.09648574e-28] energy per atom = -28.70245404927753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4_mC40_15_ae_4f, while relaxed is AB4_oC40_66_ac_j2kl. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.