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 16:02:15 -504.544063 15.903161 BFGS: 1 16:02:15 -519.166145 10.038607 BFGS: 2 16:02:16 -526.170505 9.582852 BFGS: 3 16:02:16 -529.096732 9.569601 BFGS: 4 16:02:16 -530.832552 9.309717 BFGS: 5 16:02:16 -532.250625 9.185993 BFGS: 6 16:02:16 -533.493016 9.009593 BFGS: 7 16:02:16 -534.637814 8.836894 BFGS: 8 16:02:16 -535.719618 8.688249 BFGS: 9 16:02:17 -536.745545 8.497642 BFGS: 10 16:02:17 -537.734949 8.343357 BFGS: 11 16:02:17 -538.688282 8.175814 BFGS: 12 16:02:17 -539.608687 7.998135 BFGS: 13 16:02:17 -540.505461 7.844750 BFGS: 14 16:02:17 -541.374820 7.668368 BFGS: 15 16:02:17 -542.226258 7.503838 BFGS: 16 16:02:17 -543.062628 7.334150 BFGS: 17 16:02:17 -543.884086 7.164846 BFGS: 18 16:02:17 -544.700730 7.003225 BFGS: 19 16:02:17 -545.512505 6.854370 BFGS: 20 16:02:17 -546.325319 6.686427 BFGS: 21 16:02:18 -547.144195 6.546947 BFGS: 22 16:02:18 -547.966676 6.389254 BFGS: 23 16:02:18 -548.790391 6.249066 BFGS: 24 16:02:18 -549.616058 6.091973 BFGS: 25 16:02:18 -550.443784 5.943534 BFGS: 26 16:02:18 -551.273753 5.792826 BFGS: 27 16:02:18 -552.108059 5.648889 BFGS: 28 16:02:18 -552.947279 5.504811 BFGS: 29 16:02:18 -553.793030 5.370141 BFGS: 30 16:02:19 -554.644589 5.215043 BFGS: 31 16:02:19 -555.505984 5.074196 BFGS: 32 16:02:19 -556.376207 4.918137 BFGS: 33 16:02:19 -557.259500 4.776169 BFGS: 34 16:02:19 -558.155502 4.621115 BFGS: 35 16:02:19 -559.067827 4.478386 BFGS: 36 16:02:19 -559.997321 4.307838 BFGS: 37 16:02:19 -560.948414 4.215159 BFGS: 38 16:02:20 -561.737827 4.541039 BFGS: 39 16:02:20 -562.758125 4.656250 BFGS: 40 16:02:20 -563.780242 4.867508 BFGS: 41 16:02:20 -564.838376 5.016094 BFGS: 42 16:02:20 -565.922779 5.258072 BFGS: 43 16:02:20 -567.052128 5.288776 BFGS: 44 16:02:20 -568.183122 5.363764 BFGS: 45 16:02:20 -569.216187 5.793239 BFGS: 46 16:02:20 -570.647193 5.927039 BFGS: 47 16:02:20 -571.972453 6.213559 BFGS: 48 16:02:20 -573.298383 6.537462 BFGS: 49 16:02:21 -574.613719 6.865555 BFGS: 50 16:02:21 -575.760582 7.254389 BFGS: 51 16:02:21 -577.538228 7.574958 BFGS: 52 16:02:21 -578.986563 8.000355 BFGS: 53 16:02:21 -580.443217 8.385724 BFGS: 54 16:02:21 -581.878252 8.756919 BFGS: 55 16:02:21 -583.243415 9.972655 BFGS: 56 16:02:21 -584.466124 12.205891 BFGS: 57 16:02:21 -586.283871 10.297712 BFGS: 58 16:02:21 -587.929090 10.313126 BFGS: 59 16:02:21 -589.539235 10.371191 BFGS: 60 16:02:21 -591.109091 10.312793 BFGS: 61 16:02:21 -592.653836 10.269599 BFGS: 62 16:02:21 -594.176851 10.061179 BFGS: 63 16:02:21 -595.702092 9.933437 BFGS: 64 16:02:21 -597.233476 9.593973 BFGS: 65 16:02:21 -598.800309 9.390651 BFGS: 66 16:02:21 -600.409106 8.993054 BFGS: 67 16:02:21 -602.091824 8.701920 BFGS: 68 16:02:21 -603.852871 9.023577 BFGS: 69 16:02:21 -605.708294 9.599186 BFGS: 70 16:02:21 -607.641410 10.186300 BFGS: 71 16:02:21 -609.628416 10.763289 BFGS: 72 16:02:22 -611.620412 11.305809 BFGS: 73 16:02:22 -613.611281 11.804168 BFGS: 74 16:02:22 -615.598635 12.265061 BFGS: 75 16:02:22 -617.601940 12.647301 BFGS: 76 16:02:22 -619.571415 13.562000 BFGS: 77 16:02:22 -621.549062 15.283469 BFGS: 78 16:02:22 -623.727003 16.680242 BFGS: 79 16:02:22 -625.863186 18.485545 BFGS: 80 16:02:22 -628.646664 19.963856 BFGS: 81 16:02:22 -631.405904 21.091879 BFGS: 82 16:02:22 -633.723270 22.567152 BFGS: 83 16:02:22 -636.250636 23.805424 BFGS: 84 16:02:22 -638.561463 25.004747 BFGS: 85 16:02:22 -640.844093 26.195113 BFGS: 86 16:02:22 -643.179697 28.322107 BFGS: 87 16:02:22 -645.124511 31.069876 BFGS: 88 16:02:23 -648.518264 32.406084 BFGS: 89 16:02:23 -652.404747 33.298915 BFGS: 90 16:02:23 -657.043827 33.710285 BFGS: 91 16:02:23 -662.264564 33.981768 BFGS: 92 16:02:23 -667.837939 33.683237 BFGS: 93 16:02:23 -673.569827 33.371408 BFGS: 94 16:02:23 -678.789865 32.175264 BFGS: 95 16:02:23 -683.557913 30.822016 BFGS: 96 16:02:23 -687.490096 28.665475 BFGS: 97 16:02:23 -690.970601 26.596682 BFGS: 98 16:02:23 -694.007106 24.380006 BFGS: 99 16:02:23 -696.819292 22.433642 BFGS: 100 16:02:23 -699.458957 20.623765 BFGS: 101 16:02:23 -702.017248 19.558386 BFGS: 102 16:02:23 -704.535212 19.255639 BFGS: 103 16:02:24 -707.042496 18.967720 BFGS: 104 16:02:24 -709.553046 18.697144 BFGS: 105 16:02:24 -712.069354 18.423726 BFGS: 106 16:02:24 -714.593589 18.146706 BFGS: 107 16:02:24 -717.127448 17.876290 BFGS: 108 16:02:24 -719.666760 17.612430 BFGS: 109 16:02:24 -722.211346 17.358809 BFGS: 110 16:02:24 -724.757808 17.124021 BFGS: 111 16:02:24 -727.305248 16.899216 BFGS: 112 16:02:24 -729.844475 16.694842 BFGS: 113 16:02:24 -732.370551 16.510539 BFGS: 114 16:02:25 -734.876844 16.346537 BFGS: 115 16:02:25 -737.340823 16.204157 BFGS: 116 16:02:25 -739.752510 16.083792 BFGS: 117 16:02:25 -742.101591 15.986387 BFGS: 118 16:02:25 -744.380571 15.907078 BFGS: 119 16:02:25 -746.580192 15.851465 BFGS: 120 16:02:25 -748.694801 15.810254 BFGS: 121 16:02:25 -750.718724 15.786969 BFGS: 122 16:02:26 -752.653407 16.057833 BFGS: 123 16:02:26 -754.501361 16.299368 BFGS: 124 16:02:26 -756.269054 16.499028 BFGS: 125 16:02:26 -757.963147 16.662785 BFGS: 126 16:02:26 -759.593093 16.792658 BFGS: 127 16:02:26 -761.168655 16.894487 BFGS: 128 16:02:26 -762.700956 16.974886 BFGS: 129 16:02:26 -764.198300 17.036934 BFGS: 130 16:02:27 -765.669414 17.087056 BFGS: 131 16:02:27 -767.122402 17.130971 BFGS: 132 16:02:27 -768.564515 17.168561 BFGS: 133 16:02:27 -769.999724 17.206447 BFGS: 134 16:02:27 -771.432371 17.245824 BFGS: 135 16:02:27 -772.865071 17.288746 BFGS: 136 16:02:27 -774.309479 17.401046 BFGS: 137 16:02:27 -775.814144 17.250116 BFGS: 138 16:02:27 -777.411784 17.394241 BFGS: 139 16:02:27 -779.149410 17.621743 BFGS: 140 16:02:27 -780.926960 17.925272 BFGS: 141 16:02:28 -783.026593 18.158771 BFGS: 142 16:02:28 -785.277124 18.487934 BFGS: 143 16:02:28 -787.722554 18.826753 BFGS: 144 16:02:28 -790.360866 19.217278 BFGS: 145 16:02:28 -793.210342 19.631134 BFGS: 146 16:02:28 -796.267145 20.075365 BFGS: 147 16:02:29 -799.527554 20.533172 BFGS: 148 16:02:29 -802.968525 20.998287 BFGS: 149 16:02:29 -806.568105 21.457635 BFGS: 150 16:02:29 -810.280843 21.895549 BFGS: 151 16:02:29 -814.047759 22.298186 BFGS: 152 16:02:29 -817.792968 22.634474 BFGS: 153 16:02:29 -821.478698 22.947538 BFGS: 154 16:02:30 -825.030408 23.230543 BFGS: 155 16:02:30 -828.407204 23.499354 BFGS: 156 16:02:30 -831.549589 23.733539 BFGS: 157 16:02:30 -834.317988 23.929806 BFGS: 158 16:02:30 -836.739127 24.081369 BFGS: 159 16:02:31 -838.856410 24.187200 BFGS: 160 16:02:31 -840.724166 24.244004 BFGS: 161 16:02:31 -842.384242 24.259450 BFGS: 162 16:02:31 -843.881955 24.235569 BFGS: 163 16:02:31 -845.251919 24.177285 BFGS: 164 16:02:31 -846.522828 24.091289 BFGS: 165 16:02:32 -847.715864 23.977511 BFGS: 166 16:02:32 -848.847352 23.843841 BFGS: 167 16:02:32 -849.930486 23.692491 BFGS: 168 16:02:32 -850.974290 23.517775 BFGS: 169 16:02:32 -851.983372 23.331160 BFGS: 170 16:02:32 -852.965542 23.125817 BFGS: 171 16:02:32 -853.920815 22.915161 BFGS: 172 16:02:32 -854.857156 22.681982 BFGS: 173 16:02:32 -855.770224 22.454949 BFGS: 174 16:02:33 -856.671200 22.196217 BFGS: 175 16:02:33 -857.546012 21.963958 BFGS: 176 16:02:33 -858.416467 21.672057 BFGS: 177 16:02:33 -859.256580 21.436582 BFGS: 178 16:02:33 -860.094849 21.128754 BFGS: 179 16:02:33 -860.905884 20.872850 BFGS: 180 16:02:33 -861.710427 20.568499 BFGS: 181 16:02:34 -862.495181 20.289457 BFGS: 182 16:02:34 -863.269135 19.987550 BFGS: 183 16:02:34 -864.026962 19.693555 BFGS: 184 16:02:34 -864.772127 19.388854 BFGS: 185 16:02:34 -865.502779 19.087517 BFGS: 186 16:02:34 -866.221239 18.783280 BFGS: 187 16:02:34 -866.924656 18.477624 BFGS: 188 16:02:34 -867.615915 18.169102 BFGS: 189 16:02:34 -868.294318 17.858811 BFGS: 190 16:02:34 -868.960552 17.550040 BFGS: 191 16:02:34 -869.614480 17.242148 BFGS: 192 16:02:35 -870.256919 17.140469 BFGS: 193 16:02:35 -870.887631 17.141282 BFGS: 194 16:02:35 -871.506992 17.138908 BFGS: 195 16:02:35 -872.115465 17.135671 BFGS: 196 16:02:35 -872.713919 17.138038 BFGS: 197 16:02:35 -873.302139 17.137223 BFGS: 198 16:02:35 -873.881142 17.132597 BFGS: 199 16:02:35 -874.450744 17.128702 BFGS: 200 16:02:35 -875.011797 17.125149 BFGS: 201 16:02:36 -875.564531 17.122310 BFGS: 202 16:02:36 -876.109687 17.121132 BFGS: 203 16:02:36 -876.647667 17.121511 BFGS: 204 16:02:36 -877.179166 17.122903 BFGS: 205 16:02:36 -877.705041 17.135478 BFGS: 206 16:02:36 -878.225268 17.145554 BFGS: 207 16:02:36 -878.740867 17.157260 BFGS: 208 16:02:36 -879.252222 17.172865 BFGS: 209 16:02:36 -879.760162 17.195551 BFGS: 210 16:02:37 -880.265108 17.221235 BFGS: 211 16:02:37 -880.767650 17.250808 BFGS: 212 16:02:37 -881.268534 17.285936 BFGS: 213 16:02:37 -881.768547 17.332451 BFGS: 214 16:02:37 -882.267868 17.378414 BFGS: 215 16:02:37 -882.767243 17.430339 BFGS: 216 16:02:37 -883.267143 17.488743 BFGS: 217 16:02:37 -883.768035 17.702102 BFGS: 218 16:02:37 -884.270378 17.978311 BFGS: 219 16:02:37 -884.774329 18.252730 BFGS: 220 16:02:38 -885.279966 18.523427 BFGS: 221 16:02:38 -885.786759 18.796569 BFGS: 222 16:02:38 -886.297610 19.071526 BFGS: 223 16:02:38 -886.815684 19.350758 BFGS: 224 16:02:38 -887.343956 19.634951 BFGS: 225 16:02:38 -887.886231 19.927047 BFGS: 226 16:02:38 -888.445448 20.226304 BFGS: 227 16:02:38 -889.025815 20.538729 BFGS: 228 16:02:38 -889.629103 20.856864 BFGS: 229 16:02:38 -890.258426 21.189052 BFGS: 230 16:02:38 -890.916978 21.532632 BFGS: 231 16:02:39 -891.607832 21.882727 BFGS: 232 16:02:39 -892.332506 22.244245 BFGS: 233 16:02:39 -893.093147 22.615006 BFGS: 234 16:02:39 -893.892187 22.991337 BFGS: 235 16:02:39 -894.730871 23.379633 BFGS: 236 16:02:39 -895.611656 23.776428 BFGS: 237 16:02:39 -896.535927 24.175590 BFGS: 238 16:02:39 -897.504152 24.574097 BFGS: 239 16:02:39 -898.516568 24.974192 BFGS: 240 16:02:39 -899.575089 25.372514 BFGS: 241 16:02:39 -900.680060 25.767792 BFGS: 242 16:02:39 -901.832280 26.161390 BFGS: 243 16:02:39 -903.024358 26.538394 BFGS: 244 16:02:40 -904.239506 26.896958 BFGS: 245 16:02:40 -905.477883 27.233515 BFGS: 246 16:02:40 -906.734812 27.539872 BFGS: 247 16:02:40 -908.007298 27.814402 BFGS: 248 16:02:40 -909.293321 28.067336 BFGS: 249 16:02:40 -910.591268 28.266486 BFGS: 250 16:02:40 -911.891171 28.419482 BFGS: 251 16:02:40 -913.186609 28.525889 BFGS: 252 16:02:40 -914.470777 28.582084 BFGS: 253 16:02:40 -915.733715 28.582029 BFGS: 254 16:02:40 -916.963704 28.537488 BFGS: 255 16:02:40 -918.151785 28.443524 BFGS: 256 16:02:40 -919.292526 28.317212 BFGS: 257 16:02:40 -920.385855 28.168451 BFGS: 258 16:02:40 -921.436223 28.023085 BFGS: 259 16:02:40 -922.451483 27.880777 BFGS: 260 16:02:41 -923.442569 27.754192 BFGS: 261 16:02:41 -924.419197 27.659540 BFGS: 262 16:02:41 -925.388801 27.576133 BFGS: 263 16:02:41 -926.357216 27.517071 BFGS: 264 16:02:41 -927.328818 27.461820 BFGS: 265 16:02:41 -928.304348 27.415684 BFGS: 266 16:02:41 -929.286731 27.375162 BFGS: 267 16:02:41 -930.276791 27.337893 BFGS: 268 16:02:41 -931.275551 27.302310 BFGS: 269 16:02:41 -932.282396 27.263275 BFGS: 270 16:02:41 -933.299072 27.228889 BFGS: 271 16:02:41 -934.322929 27.175330 BFGS: 272 16:02:41 -935.355657 27.115489 BFGS: 273 16:02:41 -936.397969 27.049831 BFGS: 274 16:02:42 -937.447024 26.967390 BFGS: 275 16:02:42 -938.503555 26.873152 BFGS: 276 16:02:42 -939.566803 26.767493 BFGS: 277 16:02:42 -940.636084 26.650280 BFGS: 278 16:02:42 -941.710045 26.517006 BFGS: 279 16:02:42 -942.786994 26.370051 BFGS: 280 16:02:42 -943.866351 26.218407 BFGS: 281 16:02:42 -944.947412 26.060363 BFGS: 282 16:02:42 -946.023928 25.905229 BFGS: 283 16:02:42 -947.085380 25.750896 BFGS: 284 16:02:43 -948.135782 25.602525 BFGS: 285 16:02:43 -949.177907 25.466198 BFGS: 286 16:02:43 -950.215445 25.341414 BFGS: 287 16:02:43 -951.253357 25.230797 BFGS: 288 16:02:43 -952.296046 25.134923 BFGS: 289 16:02:43 -953.346432 25.057044 BFGS: 290 16:02:43 -954.411405 24.992159 BFGS: 291 16:02:43 -955.490439 24.933806 BFGS: 292 16:02:43 -956.589045 24.886286 BFGS: 293 16:02:44 -957.711417 24.866749 BFGS: 294 16:02:44 -958.856130 24.826877 BFGS: 295 16:02:44 -960.031266 24.808101 BFGS: 296 16:02:44 -961.233972 24.790494 BFGS: 297 16:02:44 -962.469125 24.788902 BFGS: 298 16:02:44 -963.729553 24.768908 BFGS: 299 16:02:44 -965.018741 24.752343 BFGS: 300 16:02:44 -966.339488 24.738210 BFGS: 301 16:02:44 -967.689576 24.723859 BFGS: 302 16:02:44 -969.055147 24.694958 BFGS: 303 16:02:45 -970.429082 24.659173 BFGS: 304 16:02:45 -971.810009 24.620493 BFGS: 305 16:02:45 -973.195394 24.563703 BFGS: 306 16:02:45 -974.583262 24.501162 BFGS: 307 16:02:45 -975.978780 24.417429 BFGS: 308 16:02:45 -977.369684 24.333625 BFGS: 309 16:02:45 -978.756335 24.232722 BFGS: 310 16:02:45 -980.130370 24.121431 BFGS: 311 16:02:46 -981.496744 23.996551 BFGS: 312 16:02:46 -982.847600 23.869725 BFGS: 313 16:02:46 -984.188196 23.729792 BFGS: 314 16:02:46 -985.508839 23.576476 BFGS: 315 16:02:46 -986.823550 23.419034 BFGS: 316 16:02:46 -988.119214 23.254605 BFGS: 317 16:02:47 -989.413259 23.078932 BFGS: 318 16:02:47 -990.690157 22.916080 BFGS: 319 16:02:47 -991.967185 22.740926 BFGS: 320 16:02:47 -993.225080 22.564790 BFGS: 321 16:02:47 -994.488828 22.395170 BFGS: 322 16:02:47 -995.732046 22.212157 BFGS: 323 16:02:47 -996.980435 22.031023 BFGS: 324 16:02:47 -998.212083 21.838977 BFGS: 325 16:02:47 -999.447080 21.646296 BFGS: 326 16:02:48 -1000.666619 21.440339 BFGS: 327 16:02:48 -1001.887374 21.222568 BFGS: 328 16:02:48 -1003.096869 20.982178 BFGS: 329 16:02:48 -1004.310957 20.722078 BFGS: 330 16:02:48 -1005.518407 20.447831 BFGS: 331 16:02:48 -1006.733054 20.158374 BFGS: 332 16:02:48 -1007.947499 19.837856 BFGS: 333 16:02:48 -1009.172360 19.503339 BFGS: 334 16:02:48 -1010.399616 19.145321 BFGS: 335 16:02:48 -1011.641051 18.790879 BFGS: 336 16:02:49 -1012.881671 18.436769 BFGS: 337 16:02:49 -1014.128528 18.024201 BFGS: 338 16:02:49 -1015.383852 17.594957 BFGS: 339 16:02:49 -1016.653276 17.149549 BFGS: 340 16:02:49 -1017.924450 16.675416 BFGS: 341 16:02:49 -1019.206509 16.196262 BFGS: 342 16:02:49 -1020.479666 15.683374 BFGS: 343 16:02:49 -1021.754438 15.159338 BFGS: 344 16:02:49 -1023.009210 14.601511 BFGS: 345 16:02:49 -1024.250621 14.031749 BFGS: 346 16:02:50 -1025.451755 13.416631 BFGS: 347 16:02:50 -1026.614202 12.792705 BFGS: 348 16:02:50 -1027.709608 12.123220 BFGS: 349 16:02:50 -1028.728350 11.436433 BFGS: 350 16:02:50 -1029.640997 10.707870 BFGS: 351 16:02:50 -1030.363904 10.076694 BFGS: 352 16:02:50 -1030.965883 9.486371 BFGS: 353 16:02:50 -1031.493828 8.942575 BFGS: 354 16:02:50 -1031.974654 8.409212 BFGS: 355 16:02:50 -1032.428487 7.881850 BFGS: 356 16:02:51 -1032.863981 7.390684 BFGS: 357 16:02:51 -1033.289484 7.567956 BFGS: 358 16:02:51 -1033.708451 7.574059 BFGS: 359 16:02:51 -1034.110777 7.765340 BFGS: 360 16:02:51 -1034.486756 7.873168 BFGS: 361 16:02:51 -1034.844110 8.072260 BFGS: 362 16:02:51 -1035.191576 8.248095 BFGS: 363 16:02:51 -1035.534923 8.466532 BFGS: 364 16:02:51 -1035.879079 8.687185 BFGS: 365 16:02:52 -1036.226496 8.917839 BFGS: 366 16:02:52 -1036.578464 9.162121 BFGS: 367 16:02:52 -1036.934986 9.405591 BFGS: 368 16:02:52 -1037.295690 9.650185 BFGS: 369 16:02:52 -1037.661013 9.886734 BFGS: 370 16:02:52 -1038.037500 10.134727 BFGS: 371 16:02:52 -1038.436255 10.364112 BFGS: 372 16:02:52 -1038.867936 10.578069 BFGS: 373 16:02:52 -1039.339308 10.782914 BFGS: 374 16:02:52 -1039.856169 10.966956 BFGS: 375 16:02:52 -1040.424082 11.136083 BFGS: 376 16:02:53 -1041.047002 11.281691 BFGS: 377 16:02:53 -1041.727233 11.530736 BFGS: 378 16:02:53 -1042.467997 11.847664 BFGS: 379 16:02:53 -1043.271808 12.160198 BFGS: 380 16:02:53 -1044.140349 12.460251 BFGS: 381 16:02:53 -1045.072935 12.749586 BFGS: 382 16:02:53 -1046.069614 13.025599 BFGS: 383 16:02:53 -1047.129058 13.292289 BFGS: 384 16:02:53 -1048.249239 13.540379 BFGS: 385 16:02:53 -1049.423064 13.771978 BFGS: 386 16:02:53 -1050.613136 13.978691 BFGS: 387 16:02:53 -1051.808723 14.161416 BFGS: 388 16:02:53 -1053.002346 14.316847 BFGS: 389 16:02:54 -1054.184425 14.445316 BFGS: 390 16:02:54 -1055.349044 14.551021 BFGS: 391 16:02:54 -1056.491536 14.629678 BFGS: 392 16:02:54 -1057.606358 14.683227 BFGS: 393 16:02:54 -1058.688302 14.709453 BFGS: 394 16:02:54 -1059.733593 14.716073 BFGS: 395 16:02:54 -1060.736926 14.697019 BFGS: 396 16:02:54 -1061.695602 14.658480 BFGS: 397 16:02:54 -1062.607794 14.596613 BFGS: 398 16:02:54 -1063.472750 14.509842 BFGS: 399 16:02:54 -1064.290585 14.408547 BFGS: 400 16:02:55 -1065.062863 14.287027 BFGS: 401 16:02:55 -1065.792102 14.149418 BFGS: 402 16:02:55 -1066.482017 14.001078 BFGS: 403 16:02:55 -1067.136955 13.841038 BFGS: 404 16:02:55 -1067.761491 13.673857 BFGS: 405 16:02:55 -1068.360833 13.501909 BFGS: 406 16:02:55 -1068.940033 13.329830 BFGS: 407 16:02:55 -1069.503835 13.156200 BFGS: 408 16:02:55 -1070.056965 12.986758 BFGS: 409 16:02:56 -1070.602851 12.816974 BFGS: 410 16:02:56 -1071.144652 12.653542 BFGS: 411 16:02:56 -1071.684924 12.492386 BFGS: 412 16:02:56 -1072.226017 12.338991 BFGS: 413 16:02:56 -1072.769056 12.190618 BFGS: 414 16:02:56 -1073.315628 12.048090 BFGS: 415 16:02:56 -1073.866877 11.912064 BFGS: 416 16:02:56 -1074.422752 11.919201 BFGS: 417 16:02:56 -1074.983615 11.986866 BFGS: 418 16:02:56 -1075.550261 12.052132 BFGS: 419 16:02:56 -1076.122748 12.115373 BFGS: 420 16:02:56 -1076.701053 12.176528 BFGS: 421 16:02:56 -1077.284843 12.235415 BFGS: 422 16:02:56 -1077.874162 12.292319 BFGS: 423 16:02:56 -1078.468661 12.346969 BFGS: 424 16:02:56 -1079.067862 12.399048 BFGS: 425 16:02:56 -1079.671166 12.442583 BFGS: 426 16:02:56 -1080.277775 12.482082 BFGS: 427 16:02:56 -1080.886245 12.527050 BFGS: 428 16:02:57 -1081.495396 12.569231 BFGS: 429 16:02:57 -1082.103379 12.602247 BFGS: 430 16:02:57 -1082.706794 12.636552 BFGS: 431 16:02:57 -1083.302735 12.659268 BFGS: 432 16:02:57 -1083.886504 12.680341 BFGS: 433 16:02:57 -1084.456175 12.700182 BFGS: 434 16:02:57 -1085.018684 12.716962 BFGS: 435 16:02:57 -1085.590565 12.732035 BFGS: 436 16:02:57 -1086.181120 12.739130 BFGS: 437 16:02:57 -1086.792580 12.745039 BFGS: 438 16:02:57 -1087.423726 12.754893 BFGS: 439 16:02:57 -1088.070361 12.766389 BFGS: 440 16:02:57 -1088.725102 12.767856 BFGS: 441 16:02:57 -1089.377009 12.789990 BFGS: 442 16:02:57 -1090.019681 12.811113 BFGS: 443 16:02:57 -1090.648207 12.842294 BFGS: 444 16:02:57 -1091.260452 12.875998 BFGS: 445 16:02:57 -1091.856241 12.911000 BFGS: 446 16:02:57 -1092.437112 12.946002 BFGS: 447 16:02:58 -1093.002756 12.982184 BFGS: 448 16:02:58 -1093.555775 13.012948 BFGS: 449 16:02:58 -1094.098696 13.040394 BFGS: 450 16:02:58 -1094.632979 13.095188 BFGS: 451 16:02:58 -1095.161072 13.167676 BFGS: 452 16:02:58 -1095.683488 13.224652 BFGS: 453 16:02:58 -1096.202774 13.275527 BFGS: 454 16:02:58 -1096.719919 13.309313 BFGS: 455 16:02:58 -1097.236513 13.329647 BFGS: 456 16:02:58 -1097.753220 13.332813 BFGS: 457 16:02:58 -1098.271645 13.315990 BFGS: 458 16:02:58 -1098.793476 13.279560 BFGS: 459 16:02:58 -1099.319666 13.220031 BFGS: 460 16:02:58 -1099.851277 13.141245 BFGS: 461 16:02:58 -1100.387447 13.086367 BFGS: 462 16:02:58 -1100.928510 13.075805 BFGS: 463 16:02:58 -1101.470991 13.060818 BFGS: 464 16:02:58 -1102.013496 13.037296 BFGS: 465 16:02:58 -1102.553304 13.007802 BFGS: 466 16:02:59 -1103.088919 12.971208 BFGS: 467 16:02:59 -1103.619084 12.916720 BFGS: 468 16:02:59 -1104.143417 12.861977 BFGS: 469 16:02:59 -1104.663242 12.794942 BFGS: 470 16:02:59 -1105.180248 12.717226 BFGS: 471 16:02:59 -1105.695999 12.628268 BFGS: 472 16:02:59 -1106.210924 12.527384 BFGS: 473 16:02:59 -1106.726773 12.414198 BFGS: 474 16:02:59 -1107.245471 12.288079 BFGS: 475 16:02:59 -1107.768252 12.148691 BFGS: 476 16:02:59 -1108.296157 11.994929 BFGS: 477 16:03:00 -1108.829687 11.825413 BFGS: 478 16:03:00 -1109.370629 11.639363 BFGS: 479 16:03:00 -1109.919325 11.435028 BFGS: 480 16:03:00 -1110.477894 11.211680 BFGS: 481 16:03:00 -1111.046045 10.966103 BFGS: 482 16:03:00 -1111.626130 10.702865 BFGS: 483 16:03:00 -1112.219419 10.405455 BFGS: 484 16:03:00 -1112.826281 10.078458 BFGS: 485 16:03:00 -1113.449307 9.716586 BFGS: 486 16:03:00 -1114.089680 9.317746 BFGS: 487 16:03:00 -1114.750645 8.873096 BFGS: 488 16:03:00 -1115.429753 8.376987 BFGS: 489 16:03:00 -1116.032424 7.909558 BFGS: 490 16:03:00 -1116.576978 7.461808 BFGS: 491 16:03:00 -1117.078065 7.036581 BFGS: 492 16:03:00 -1117.544942 6.703273 BFGS: 493 16:03:00 -1117.985778 6.435500 BFGS: 494 16:03:01 -1118.405186 6.163862 BFGS: 495 16:03:01 -1118.807690 5.881011 BFGS: 496 16:03:01 -1119.196066 5.593145 BFGS: 497 16:03:01 -1119.572598 5.297696 BFGS: 498 16:03:01 -1119.938543 5.242016 BFGS: 499 16:03:01 -1120.295114 5.332823 BFGS: 500 16:03:01 -1120.643362 5.421496 BFGS: 501 16:03:01 -1120.983361 5.506211 BFGS: 502 16:03:01 -1121.315610 5.587274 BFGS: 503 16:03:01 -1121.640557 5.663259 BFGS: 504 16:03:01 -1121.958334 5.733526 BFGS: 505 16:03:02 -1122.269000 5.798302 BFGS: 506 16:03:02 -1122.573039 5.854275 BFGS: 507 16:03:02 -1122.870548 5.905197 BFGS: 508 16:03:02 -1123.161455 5.948787 BFGS: 509 16:03:02 -1123.446596 5.987499 BFGS: 510 16:03:02 -1123.726034 6.019311 BFGS: 511 16:03:02 -1123.999822 6.044752 BFGS: 512 16:03:02 -1124.268553 6.059817 BFGS: 513 16:03:02 -1124.532311 6.069923 BFGS: 514 16:03:02 -1124.791615 6.068419 BFGS: 515 16:03:02 -1125.046426 6.062743 BFGS: 516 16:03:02 -1125.297152 6.048733 BFGS: 517 16:03:03 -1125.544043 6.027113 BFGS: 518 16:03:03 -1125.787264 5.999164 BFGS: 519 16:03:03 -1126.027121 5.965889 BFGS: 520 16:03:03 -1126.263418 5.923803 BFGS: 521 16:03:03 -1126.496564 5.872806 BFGS: 522 16:03:03 -1126.726595 5.813361 BFGS: 523 16:03:03 -1126.953305 5.747791 BFGS: 524 16:03:03 -1127.176884 5.673207 BFGS: 525 16:03:03 -1127.397564 5.592290 BFGS: 526 16:03:03 -1127.614794 5.504396 BFGS: 527 16:03:03 -1127.829379 5.407897 BFGS: 528 16:03:03 -1128.041327 5.304223 BFGS: 529 16:03:03 -1128.251254 5.191831 BFGS: 530 16:03:03 -1128.460219 5.082138 BFGS: 531 16:03:03 -1128.668942 4.968479 BFGS: 532 16:03:03 -1128.878513 4.838812 BFGS: 533 16:03:04 -1129.092037 4.702898 BFGS: 534 16:03:04 -1129.310842 4.554045 BFGS: 535 16:03:04 -1129.538852 4.384954 BFGS: 536 16:03:04 -1129.780975 4.201446 BFGS: 537 16:03:04 -1130.041732 4.083634 BFGS: 538 16:03:04 -1130.327071 4.000229 BFGS: 539 16:03:04 -1130.643996 3.910063 BFGS: 540 16:03:04 -1131.001279 3.799448 BFGS: 541 16:03:04 -1131.412178 3.670168 BFGS: 542 16:03:04 -1131.886559 3.514320 BFGS: 543 16:03:04 -1132.428871 3.319276 BFGS: 544 16:03:04 -1132.975150 3.072257 BFGS: 545 16:03:04 -1133.496147 2.892544 BFGS: 546 16:03:04 -1133.967412 3.218311 BFGS: 547 16:03:04 -1134.385298 3.686690 BFGS: 548 16:03:04 -1134.756031 3.824083 BFGS: 549 16:03:04 -1135.080051 3.629572 BFGS: 550 16:03:04 -1135.354080 3.076278 BFGS: 551 16:03:04 -1135.570770 2.969072 BFGS: 552 16:03:04 -1135.691494 3.060238 BFGS: 553 16:03:05 -1135.773109 3.001476 BFGS: 554 16:03:05 -1135.821586 2.858092 BFGS: 555 16:03:05 -1135.835994 2.735021 BFGS: 556 16:03:05 -1135.846766 2.653634 BFGS: 557 16:03:05 -1135.855444 2.643471 BFGS: 558 16:03:05 -1135.865379 2.689781 BFGS: 559 16:03:05 -1135.877782 2.778140 BFGS: 560 16:03:05 -1135.895773 2.901871 BFGS: 561 16:03:05 -1135.918375 3.017177 BFGS: 562 16:03:05 -1135.943623 3.062741 BFGS: 563 16:03:05 -1135.971077 3.020488 BFGS: 564 16:03:05 -1136.004008 2.938759 BFGS: 565 16:03:05 -1136.041928 2.786260 BFGS: 566 16:03:05 -1136.075811 2.746989 BFGS: 567 16:03:05 -1136.098914 2.655720 BFGS: 568 16:03:05 -1136.115209 2.651424 BFGS: 569 16:03:05 -1136.128987 2.715749 BFGS: 570 16:03:05 -1136.139388 2.713878 BFGS: 571 16:03:05 -1136.146401 2.745499 BFGS: 572 16:03:05 -1136.152876 2.787568 BFGS: 573 16:03:05 -1136.159204 2.842200 BFGS: 574 16:03:05 -1136.165645 2.906476 BFGS: 575 16:03:06 -1136.170251 2.933835 BFGS: 576 16:03:06 -1136.174964 2.917649 BFGS: 577 16:03:06 -1136.182116 2.855667 BFGS: 578 16:03:06 -1136.196889 2.862779 BFGS: 579 16:03:06 -1136.228909 3.052834 BFGS: 580 16:03:06 -1136.294322 3.206268 BFGS: 581 16:03:06 -1136.433921 3.279866 BFGS: 582 16:03:06 -1136.670513 3.206971 BFGS: 583 16:03:06 -1137.015046 2.911570 BFGS: 584 16:03:06 -1137.357999 2.589649 BFGS: 585 16:03:06 -1137.609014 2.499436 BFGS: 586 16:03:06 -1137.834492 2.044586 BFGS: 587 16:03:06 -1138.000732 1.315100 BFGS: 588 16:03:06 -1138.069431 0.644717 BFGS: 589 16:03:06 -1138.079162 0.407589 BFGS: 590 16:03:06 -1138.085666 0.285906 BFGS: 591 16:03:06 -1138.087531 0.180762 BFGS: 592 16:03:06 -1138.088703 0.067802 BFGS: 593 16:03:06 -1138.089092 0.033237 BFGS: 594 16:03:06 -1138.089204 0.009909 BFGS: 595 16:03:06 -1138.089215 0.004252 BFGS: 596 16:03:06 -1138.089217 0.001740 BFGS: 597 16:03:07 -1138.089217 0.000532 BFGS: 598 16:03:07 -1138.089217 0.000169 BFGS: 599 16:03:07 -1138.089217 0.000068 BFGS: 600 16:03:07 -1138.089217 0.000013 BFGS: 601 16:03:07 -1138.089217 0.000003 BFGS: 602 16:03:07 -1138.089217 0.000001 BFGS: 603 16:03:07 -1138.089217 0.000000 BFGS: 604 16:03:07 -1138.089217 0.000000 BFGS: 605 16:03:07 -1138.089217 0.000000 BFGS: 606 16:03:07 -1138.089217 0.000000 BFGS: 607 16:03:07 -1138.089217 0.000000 Minimization converged after 607 steps. Maximum force component: 6.988425078790942e-09 eV/Angstrom Maximum stress component: 1.2557515122362173e-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 7.91349862e-32 0.00000000e+00] [4.39522456e-50 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.00499572e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.19634192e-01 2.50000000e-01] [5.00000000e-01 3.19634192e-01 2.50000000e-01] [1.00000000e+00 1.80365808e-01 7.50000000e-01] [5.00000000e-01 6.80365808e-01 7.50000000e-01] [3.07586147e-01 1.80991897e-01 6.03041571e-01] [6.92413853e-01 1.80991897e-01 8.96958429e-01] [8.07586147e-01 6.80991897e-01 6.03041571e-01] [1.92413853e-01 6.80991897e-01 8.96958429e-01] [6.92413853e-01 8.19008103e-01 3.96958429e-01] [3.07586147e-01 8.19008103e-01 1.03041571e-01] [1.92413853e-01 3.19008103e-01 3.96958429e-01] [8.07586147e-01 3.19008103e-01 1.03041571e-01] [8.21179253e-01 5.03422606e-01 8.47234056e-01] [1.78820747e-01 5.03422606e-01 6.52765944e-01] [3.21179253e-01 3.42260640e-03 8.47234056e-01] [6.78820747e-01 3.42260640e-03 6.52765944e-01] [1.78820747e-01 4.96577394e-01 1.52765944e-01] [8.21179253e-01 4.96577394e-01 3.47234056e-01] [6.78820747e-01 9.96577394e-01 1.52765944e-01] [3.21179253e-01 9.96577394e-01 3.47234056e-01] [4.28206356e-01 1.67391417e-01 4.57178196e-02] [5.71793644e-01 1.67391417e-01 4.54282180e-01] [9.28206356e-01 6.67391417e-01 4.57178196e-02] [7.17936438e-02 6.67391417e-01 4.54282180e-01] [5.71793644e-01 8.32608583e-01 9.54282180e-01] [4.28206356e-01 8.32608583e-01 5.45717820e-01] [7.17936438e-02 3.32608583e-01 9.54282180e-01] [9.28206356e-01 3.32608583e-01 5.45717820e-01] [3.76103183e-01 3.47043020e-01 8.23342532e-01] [6.23896817e-01 3.47043020e-01 6.76657468e-01] [8.76103183e-01 8.47043020e-01 8.23342532e-01] [1.23896817e-01 8.47043020e-01 6.76657468e-01] [6.23896817e-01 6.52956980e-01 1.76657468e-01] [3.76103183e-01 6.52956980e-01 3.23342532e-01] [1.23896817e-01 1.52956980e-01 1.76657468e-01] [8.76103183e-01 1.52956980e-01 3.23342532e-01]] cellpar = Cell([[3.871874128891466, 2.9772911639177504e-18, -0.3706253935101017], [1.3905776812546288e-18, 10.953241934797408, 4.310574125395434e-17], [-4.227989789358444, 4.434026419493029e-17, 7.793895725939847]]) forces = [[ 6.22111055e-29 1.38249350e-28 -2.92711487e-29] [-7.99754748e-29 2.07374024e-28 1.93135245e-29] [-6.22111055e-29 -2.41936362e-28 2.92711487e-29] [-8.43986608e-29 6.91246748e-29 -1.52372983e-29] [-2.58921125e-28 -2.03945868e-09 -8.02615141e-27] [-2.58921125e-28 -2.03945868e-09 -8.02615141e-27] [ 2.52250533e-28 2.03945868e-09 8.03844801e-27] [ 2.58921125e-28 2.03945868e-09 8.02615141e-27] [-1.81304429e-09 -4.78391364e-09 -5.94999441e-10] [ 1.81304429e-09 -4.78391364e-09 5.94999441e-10] [-1.81304429e-09 -4.78391364e-09 -5.94999441e-10] [ 1.81304429e-09 -4.78391364e-09 5.94999441e-10] [ 1.81304429e-09 4.78391364e-09 5.94999441e-10] [-1.81304429e-09 4.78391364e-09 -5.94999441e-10] [ 1.81304429e-09 4.78391364e-09 5.94999441e-10] [-1.81304429e-09 4.78391364e-09 -5.94999441e-10] [ 2.17507359e-10 -5.11422936e-09 -1.67803623e-11] [-2.17507359e-10 -5.11422936e-09 1.67803623e-11] [ 2.17507359e-10 -5.11422936e-09 -1.67803623e-11] [-2.17507359e-10 -5.11422936e-09 1.67803623e-11] [-2.17507359e-10 5.11422936e-09 1.67803623e-11] [ 2.17507359e-10 5.11422936e-09 -1.67803623e-11] [-2.17507359e-10 5.11422936e-09 1.67803623e-11] [ 2.17507359e-10 5.11422936e-09 -1.67803623e-11] [-8.95619670e-10 -6.98842508e-09 9.38620651e-10] [ 8.95619670e-10 -6.98842508e-09 -9.38620651e-10] [-8.95619670e-10 -6.98842508e-09 9.38620651e-10] [ 8.95619670e-10 -6.98842508e-09 -9.38620651e-10] [ 8.95619670e-10 6.98842508e-09 -9.38620651e-10] [-8.95619670e-10 6.98842508e-09 9.38620651e-10] [ 8.95619670e-10 6.98842508e-09 -9.38620651e-10] [-8.95619670e-10 6.98842508e-09 9.38620651e-10] [-1.40149133e-10 4.22259198e-09 -5.16230777e-10] [ 1.40149133e-10 4.22259198e-09 5.16230777e-10] [-1.40149133e-10 4.22259198e-09 -5.16230777e-10] [ 1.40149133e-10 4.22259198e-09 5.16230777e-10] [ 1.40149133e-10 -4.22259198e-09 5.16230777e-10] [-1.40149133e-10 -4.22259198e-09 -5.16230777e-10] [ 1.40149133e-10 -4.22259198e-09 5.16230777e-10] [-1.40149133e-10 -4.22259198e-09 -5.16230777e-10]] stress = [-1.25575151e-10 9.64601367e-12 -8.40001858e-11 6.28439132e-30 -8.73937787e-11 1.54207622e-29] energy per atom = -28.45223041955935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0