element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 17:12:25 -290.986400 22.602923 BFGS: 1 17:12:25 -296.723975 22.466105 BFGS: 2 17:12:27 -300.999887 22.355011 BFGS: 3 17:12:28 -304.870604 22.252062 BFGS: 4 17:12:29 -308.549553 22.153089 BFGS: 5 17:12:30 -312.113946 22.056578 BFGS: 6 17:12:31 -315.600285 21.961793 BFGS: 7 17:12:31 -319.028775 21.868318 BFGS: 8 17:12:32 -322.411826 21.775887 BFGS: 9 17:12:33 -325.757635 21.684321 BFGS: 10 17:12:34 -329.071903 21.593492 BFGS: 11 17:12:36 -332.358752 21.503301 BFGS: 12 17:12:38 -335.621251 21.413677 BFGS: 13 17:12:39 -338.861733 21.324559 BFGS: 14 17:12:39 -342.082004 21.235903 BFGS: 15 17:12:40 -345.283481 21.147669 BFGS: 16 17:12:42 -348.467288 21.059827 BFGS: 17 17:12:43 -351.634326 20.972353 BFGS: 18 17:12:45 -354.785324 20.885225 BFGS: 19 17:12:46 -357.920873 20.798426 BFGS: 20 17:12:47 -361.041460 20.711942 BFGS: 21 17:12:48 -364.147486 20.625761 BFGS: 22 17:12:50 -367.239285 20.539873 BFGS: 23 17:12:51 -370.317135 20.454269 BFGS: 24 17:12:53 -373.381271 20.368941 BFGS: 25 17:12:54 -376.431892 20.283886 BFGS: 26 17:12:55 -379.469169 20.199096 BFGS: 27 17:12:57 -382.493248 20.114569 BFGS: 28 17:12:57 -385.504256 20.030298 BFGS: 29 17:12:59 -388.502306 19.946283 BFGS: 30 17:13:01 -391.487494 19.862519 BFGS: 31 17:13:04 -394.459908 19.779006 BFGS: 32 17:13:06 -397.419628 19.695740 BFGS: 33 17:13:06 -400.366724 19.612719 BFGS: 34 17:13:07 -403.301261 19.529942 BFGS: 35 17:13:08 -406.223299 19.447407 BFGS: 36 17:13:09 -409.132895 19.365114 BFGS: 37 17:13:10 -412.030100 19.283060 BFGS: 38 17:13:11 -414.914964 19.201246 BFGS: 39 17:13:13 -417.787534 19.119669 BFGS: 40 17:13:14 -420.647855 19.038329 BFGS: 41 17:13:16 -423.495970 18.957225 BFGS: 42 17:13:17 -426.331921 18.876356 BFGS: 43 17:13:18 -429.155748 18.795722 BFGS: 44 17:13:19 -431.967492 18.715321 BFGS: 45 17:13:20 -434.767190 18.635154 BFGS: 46 17:13:22 -437.554880 18.555218 BFGS: 47 17:13:23 -440.330600 18.475514 BFGS: 48 17:13:24 -443.094386 18.396041 BFGS: 49 17:13:25 -445.846276 18.316799 BFGS: 50 17:13:26 -448.586304 18.237786 BFGS: 51 17:13:27 -451.314506 18.159002 BFGS: 52 17:13:27 -454.030918 18.080447 BFGS: 53 17:13:28 -456.735574 18.002120 BFGS: 54 17:13:29 -459.428509 17.924020 BFGS: 55 17:13:30 -462.109758 17.846147 BFGS: 56 17:13:31 -464.779355 17.768500 BFGS: 57 17:13:32 -467.437334 17.691078 BFGS: 58 17:13:33 -470.083729 17.613881 BFGS: 59 17:13:34 -472.718574 17.536909 BFGS: 60 17:13:35 -475.341902 17.460161 BFGS: 61 17:13:36 -477.953748 17.383637 BFGS: 62 17:13:37 -480.554145 17.307335 BFGS: 63 17:13:38 -483.143126 17.231255 BFGS: 64 17:13:39 -485.720724 17.155398 BFGS: 65 17:13:40 -488.286973 17.079761 BFGS: 66 17:13:41 -490.841905 17.004345 BFGS: 67 17:13:42 -493.385554 16.929149 BFGS: 68 17:13:42 -495.917953 16.854173 BFGS: 69 17:13:43 -498.439133 16.779415 BFGS: 70 17:13:44 -500.949129 16.704876 BFGS: 71 17:13:45 -503.447972 16.630555 BFGS: 72 17:13:46 -505.935695 16.556451 BFGS: 73 17:13:47 -508.412331 16.482565 BFGS: 74 17:13:48 -510.877912 16.408894 BFGS: 75 17:13:49 -513.332469 16.335440 BFGS: 76 17:13:49 -515.776037 16.262200 BFGS: 77 17:13:51 -518.208645 16.189175 BFGS: 78 17:13:53 -520.630327 16.116365 BFGS: 79 17:13:54 -523.041115 16.043768 BFGS: 80 17:13:55 -525.441040 15.971385 BFGS: 81 17:13:56 -527.830135 15.899214 BFGS: 82 17:13:57 -530.208430 15.827255 BFGS: 83 17:13:58 -532.575958 15.755508 BFGS: 84 17:13:59 -534.932749 15.683971 BFGS: 85 17:14:00 -537.278837 15.612646 BFGS: 86 17:14:01 -539.614252 15.541530 BFGS: 87 17:14:02 -541.939025 15.470624 BFGS: 88 17:14:03 -544.253188 15.399927 BFGS: 89 17:14:04 -546.556771 15.329438 BFGS: 90 17:14:06 -548.849807 15.259157 BFGS: 91 17:14:07 -551.132325 15.189084 BFGS: 92 17:14:08 -553.404358 15.119217 BFGS: 93 17:14:09 -555.665935 15.049557 BFGS: 94 17:14:10 -557.917088 14.980103 BFGS: 95 17:14:11 -560.157848 14.910854 BFGS: 96 17:14:12 -562.388245 14.841811 BFGS: 97 17:14:13 -564.608309 14.772971 BFGS: 98 17:14:14 -566.818071 14.704336 BFGS: 99 17:14:14 -569.017563 14.635903 BFGS: 100 17:14:15 -571.206813 14.567674 BFGS: 101 17:14:16 -573.385852 14.499647 BFGS: 102 17:14:17 -575.554711 14.431822 BFGS: 103 17:14:18 -577.713419 14.364198 BFGS: 104 17:14:19 -579.862007 14.296775 BFGS: 105 17:14:19 -582.000505 14.229552 BFGS: 106 17:14:20 -584.128943 14.162529 BFGS: 107 17:14:22 -586.247349 14.095706 BFGS: 108 17:14:23 -588.355756 14.029081 BFGS: 109 17:14:24 -590.454191 13.962655 BFGS: 110 17:14:25 -592.542684 13.896426 BFGS: 111 17:14:26 -594.621266 13.830395 BFGS: 112 17:14:27 -596.689965 13.764561 BFGS: 113 17:14:28 -598.748811 13.698923 BFGS: 114 17:14:29 -600.797834 13.633481 BFGS: 115 17:14:30 -602.837062 13.568235 BFGS: 116 17:14:31 -604.866525 13.503183 BFGS: 117 17:14:31 -606.886252 13.438326 BFGS: 118 17:14:32 -608.896272 13.373662 BFGS: 119 17:14:33 -610.896613 13.309192 BFGS: 120 17:14:34 -612.887306 13.244916 BFGS: 121 17:14:35 -614.868378 13.180831 BFGS: 122 17:14:36 -616.839859 13.116939 BFGS: 123 17:14:36 -618.801777 13.053238 BFGS: 124 17:14:37 -620.754160 12.989728 BFGS: 125 17:14:38 -622.697038 12.926409 BFGS: 126 17:14:39 -624.630438 12.863280 BFGS: 127 17:14:41 -626.554390 12.800340 BFGS: 128 17:14:41 -628.468921 12.737590 BFGS: 129 17:14:42 -630.374060 12.675028 BFGS: 130 17:14:43 -632.269835 12.612654 BFGS: 131 17:14:44 -634.156274 12.550468 BFGS: 132 17:14:45 -636.033405 12.488470 BFGS: 133 17:14:45 -637.901256 12.426658 BFGS: 134 17:14:45 -639.759856 12.365032 BFGS: 135 17:14:46 -641.609231 12.303593 BFGS: 136 17:14:47 -643.449410 12.242338 BFGS: 137 17:14:47 -645.280420 12.181269 BFGS: 138 17:14:48 -647.102289 12.120384 BFGS: 139 17:14:49 -648.915045 12.059683 BFGS: 140 17:14:50 -650.718715 11.999165 BFGS: 141 17:14:51 -652.513326 11.938830 BFGS: 142 17:14:52 -654.298906 11.878678 BFGS: 143 17:14:54 -656.075482 11.818708 BFGS: 144 17:14:55 -657.843082 11.758920 BFGS: 145 17:14:56 -659.601733 11.699313 BFGS: 146 17:14:58 -661.351461 11.639886 BFGS: 147 17:14:59 -663.092293 11.580640 BFGS: 148 17:15:00 -664.824257 11.521574 BFGS: 149 17:15:01 -666.547380 11.462687 BFGS: 150 17:15:02 -668.261688 11.403979 BFGS: 151 17:15:03 -669.967209 11.345450 BFGS: 152 17:15:04 -671.663967 11.287098 BFGS: 153 17:15:05 -673.351992 11.228924 BFGS: 154 17:15:06 -675.031308 11.170927 BFGS: 155 17:15:07 -676.701943 11.113108 BFGS: 156 17:15:08 -678.363923 11.055465 BFGS: 157 17:15:08 -680.017276 10.997998 BFGS: 158 17:15:09 -681.662027 10.940708 BFGS: 159 17:15:10 -683.298203 10.883592 BFGS: 160 17:15:11 -684.925831 10.826652 BFGS: 161 17:15:12 -686.544937 10.769886 BFGS: 162 17:15:13 -688.155548 10.713295 BFGS: 163 17:15:14 -689.757691 10.656878 BFGS: 164 17:15:16 -691.351390 10.600633 BFGS: 165 17:15:17 -692.936674 10.544562 BFGS: 166 17:15:18 -694.513567 10.488663 BFGS: 167 17:15:19 -696.082096 10.432936 BFGS: 168 17:15:20 -697.642286 10.377380 BFGS: 169 17:15:22 -699.194165 10.321996 BFGS: 170 17:15:23 -700.737756 10.266781 BFGS: 171 17:15:25 -702.273087 10.211737 BFGS: 172 17:15:26 -703.800182 10.156862 BFGS: 173 17:15:27 -705.319068 10.102155 BFGS: 174 17:15:28 -706.829768 10.047617 BFGS: 175 17:15:29 -708.332309 9.993247 BFGS: 176 17:15:31 -709.826715 9.939043 BFGS: 177 17:15:32 -711.313012 9.885006 BFGS: 178 17:15:33 -712.791224 9.831134 BFGS: 179 17:15:33 -714.261376 9.777429 BFGS: 180 17:15:34 -715.723492 9.723887 BFGS: 181 17:15:35 -717.177597 9.670510 BFGS: 182 17:15:36 -718.623716 9.617296 BFGS: 183 17:15:37 -720.061871 9.564245 BFGS: 184 17:15:37 -721.492088 9.511356 BFGS: 185 17:15:38 -722.914390 9.458628 BFGS: 186 17:15:39 -724.328800 9.406061 BFGS: 187 17:15:40 -725.735343 9.353655 BFGS: 188 17:15:41 -727.134043 9.301408 BFGS: 189 17:15:42 -728.524921 9.249320 BFGS: 190 17:15:44 -729.908002 9.197390 BFGS: 191 17:15:45 -731.283309 9.145619 BFGS: 192 17:15:46 -732.650865 9.094005 BFGS: 193 17:15:47 -734.010692 9.042547 BFGS: 194 17:15:48 -735.362814 8.991246 BFGS: 195 17:15:49 -736.707253 8.940101 BFGS: 196 17:15:50 -738.044033 8.889112 BFGS: 197 17:15:51 -739.373175 8.838278 BFGS: 198 17:15:52 -740.694703 8.787599 BFGS: 199 17:15:53 -742.008639 8.737074 BFGS: 200 17:15:54 -743.315006 8.686705 BFGS: 201 17:15:55 -744.613827 8.636490 BFGS: 202 17:15:56 -745.905125 8.586430 BFGS: 203 17:15:57 -747.188922 8.536525 BFGS: 204 17:15:58 -748.465242 8.486776 BFGS: 205 17:15:59 -749.734108 8.437183 BFGS: 206 17:16:00 -750.995544 8.387746 BFGS: 207 17:16:01 -752.249573 8.338466 BFGS: 208 17:16:02 -753.496221 8.289345 BFGS: 209 17:16:03 -754.735510 8.240384 BFGS: 210 17:16:04 -755.967467 8.191583 BFGS: 211 17:16:05 -757.192116 8.142945 BFGS: 212 17:16:06 -758.409484 8.094471 BFGS: 213 17:16:07 -759.619598 8.046164 BFGS: 214 17:16:08 -760.822483 7.998013 BFGS: 215 17:16:09 -762.018161 7.950007 BFGS: 216 17:16:11 -763.206648 7.902152 BFGS: 217 17:16:12 -764.387969 7.854449 BFGS: 218 17:16:14 -765.562145 7.806896 BFGS: 219 17:16:15 -766.729201 7.759493 BFGS: 220 17:16:16 -767.889158 7.712240 BFGS: 221 17:16:17 -769.042039 7.665136 BFGS: 222 17:16:19 -770.187867 7.618182 BFGS: 223 17:16:20 -771.326665 7.571375 BFGS: 224 17:16:21 -772.458453 7.524717 BFGS: 225 17:16:22 -773.583256 7.478206 BFGS: 226 17:16:24 -774.701094 7.431843 BFGS: 227 17:16:25 -775.811991 7.385627 BFGS: 228 17:16:26 -776.915968 7.339557 BFGS: 229 17:16:28 -778.013048 7.293633 BFGS: 230 17:16:29 -779.103252 7.247855 BFGS: 231 17:16:30 -780.186601 7.202222 BFGS: 232 17:16:31 -781.263119 7.156734 BFGS: 233 17:16:31 -782.332827 7.111391 BFGS: 234 17:16:32 -783.395746 7.066192 BFGS: 235 17:16:33 -784.451898 7.021137 BFGS: 236 17:16:34 -785.501305 6.976225 BFGS: 237 17:16:34 -786.543988 6.931456 BFGS: 238 17:16:35 -787.579968 6.886830 BFGS: 239 17:16:36 -788.609267 6.842346 BFGS: 240 17:16:37 -789.631907 6.798005 BFGS: 241 17:16:38 -790.647908 6.753804 BFGS: 242 17:16:38 -791.657292 6.709745 BFGS: 243 17:16:39 -792.660080 6.665827 BFGS: 244 17:16:40 -793.656293 6.622049 BFGS: 245 17:16:41 -794.645952 6.578412 BFGS: 246 17:16:42 -795.629078 6.534914 BFGS: 247 17:16:42 -796.605692 6.491555 BFGS: 248 17:16:43 -797.575814 6.448336 BFGS: 249 17:16:44 -798.539467 6.405255 BFGS: 250 17:16:45 -799.496670 6.362312 BFGS: 251 17:16:45 -800.447444 6.319507 BFGS: 252 17:16:46 -801.391810 6.276840 BFGS: 253 17:16:47 -802.329788 6.234310 BFGS: 254 17:16:48 -803.261399 6.191917 BFGS: 255 17:16:49 -804.186664 6.149661 BFGS: 256 17:16:49 -805.105602 6.107540 BFGS: 257 17:16:50 -806.018235 6.065555 BFGS: 258 17:16:51 -806.924582 6.023706 BFGS: 259 17:16:52 -807.824664 5.981992 BFGS: 260 17:16:52 -808.718502 5.940412 BFGS: 261 17:16:53 -809.606114 5.898967 BFGS: 262 17:16:54 -810.487522 5.857656 BFGS: 263 17:16:55 -811.362745 5.816478 BFGS: 264 17:16:56 -812.231804 5.775434 BFGS: 265 17:16:57 -813.094718 5.734523 BFGS: 266 17:16:57 -813.951508 5.693744 BFGS: 267 17:16:57 -814.802192 5.653097 BFGS: 268 17:16:58 -815.646792 5.612583 BFGS: 269 17:16:59 -816.485326 5.572200 BFGS: 270 17:17:00 -817.317815 5.531948 BFGS: 271 17:17:01 -818.144278 5.491827 BFGS: 272 17:17:02 -818.964734 5.451837 BFGS: 273 17:17:03 -819.779204 5.411976 BFGS: 274 17:17:04 -820.587706 5.372246 BFGS: 275 17:17:05 -821.390261 5.332645 BFGS: 276 17:17:05 -822.186887 5.293173 BFGS: 277 17:17:06 -822.977604 5.253831 BFGS: 278 17:17:07 -823.762431 5.214616 BFGS: 279 17:17:08 -824.541388 5.175530 BFGS: 280 17:17:09 -825.314493 5.136571 BFGS: 281 17:17:10 -826.081766 5.097740 BFGS: 282 17:17:10 -826.843226 5.059036 BFGS: 283 17:17:11 -827.598892 5.020459 BFGS: 284 17:17:12 -828.348783 4.982008 BFGS: 285 17:17:13 -829.092917 4.943684 BFGS: 286 17:17:14 -829.831314 4.905485 BFGS: 287 17:17:16 -830.563993 4.867412 BFGS: 288 17:17:17 -831.290971 4.829464 BFGS: 289 17:17:19 -832.012269 4.791640 BFGS: 290 17:17:20 -832.727905 4.753942 BFGS: 291 17:17:21 -833.437897 4.716367 BFGS: 292 17:17:22 -834.142264 4.678916 BFGS: 293 17:17:23 -834.841025 4.641588 BFGS: 294 17:17:24 -835.534197 4.604384 BFGS: 295 17:17:25 -836.221801 4.567303 BFGS: 296 17:17:26 -836.903853 4.530344 BFGS: 297 17:17:27 -837.580372 4.493507 BFGS: 298 17:17:27 -838.251376 4.456792 BFGS: 299 17:17:28 -838.916885 4.420199 BFGS: 300 17:17:29 -839.576915 4.383727 BFGS: 301 17:17:29 -840.231486 4.347376 BFGS: 302 17:17:30 -840.880614 4.311145 BFGS: 303 17:17:31 -841.524319 4.275035 BFGS: 304 17:17:32 -842.162618 4.239044 BFGS: 305 17:17:32 -842.795530 4.203174 BFGS: 306 17:17:33 -843.423072 4.167422 BFGS: 307 17:17:34 -844.045261 4.131790 BFGS: 308 17:17:35 -844.662117 4.096276 BFGS: 309 17:17:36 -845.273656 4.060881 BFGS: 310 17:17:37 -845.879897 4.025603 BFGS: 311 17:17:38 -846.480856 3.990443 BFGS: 312 17:17:38 -847.076553 3.955401 BFGS: 313 17:17:39 -847.667003 3.920476 BFGS: 314 17:17:40 -848.252226 3.885668 BFGS: 315 17:17:40 -848.832237 3.850976 BFGS: 316 17:17:41 -849.407056 3.816400 BFGS: 317 17:17:42 -849.976698 3.781940 BFGS: 318 17:17:42 -850.541182 3.747596 BFGS: 319 17:17:43 -851.100525 3.713367 BFGS: 320 17:17:44 -851.654744 3.679253 BFGS: 321 17:17:45 -852.203856 3.645254 BFGS: 322 17:17:45 -852.747879 3.611369 BFGS: 323 17:17:46 -853.286829 3.577598 BFGS: 324 17:17:47 -853.820724 3.543940 BFGS: 325 17:17:48 -854.349581 3.510394 BFGS: 326 17:17:48 -854.873416 3.476959 BFGS: 327 17:17:49 -855.392246 3.443635 BFGS: 328 17:17:50 -855.906087 3.410421 BFGS: 329 17:17:51 -856.414957 3.377314 BFGS: 330 17:17:52 -856.918872 3.344315 BFGS: 331 17:17:52 -857.417847 3.311423 BFGS: 332 17:17:53 -857.911899 3.278637 BFGS: 333 17:17:54 -858.401045 3.245955 BFGS: 334 17:17:55 -858.885299 3.213378 BFGS: 335 17:17:56 -859.364677 3.180903 BFGS: 336 17:17:56 -859.839196 3.148531 BFGS: 337 17:17:57 -860.308870 3.116260 BFGS: 338 17:17:58 -860.773716 3.084091 BFGS: 339 17:17:59 -861.233747 3.052021 BFGS: 340 17:18:00 -861.688980 3.020050 BFGS: 341 17:18:00 -862.139430 2.988179 BFGS: 342 17:18:01 -862.585111 2.956406 BFGS: 343 17:18:02 -863.026038 2.924730 BFGS: 344 17:18:03 -863.462226 2.893152 BFGS: 345 17:18:03 -863.893690 2.861671 BFGS: 346 17:18:04 -864.320444 2.830286 BFGS: 347 17:18:05 -864.742502 2.798998 BFGS: 348 17:18:06 -865.159880 2.767807 BFGS: 349 17:18:06 -865.572592 2.736712 BFGS: 350 17:18:07 -865.980652 2.705715 BFGS: 351 17:18:08 -866.384075 2.674815 BFGS: 352 17:18:09 -866.782875 2.644013 BFGS: 353 17:18:10 -867.177068 2.613310 BFGS: 354 17:18:11 -867.566667 2.582707 BFGS: 355 17:18:11 -867.951687 2.552205 BFGS: 356 17:18:12 -868.332144 2.521805 BFGS: 357 17:18:13 -868.708052 2.491510 BFGS: 358 17:18:14 -869.079428 2.461322 BFGS: 359 17:18:14 -869.446286 2.431243 BFGS: 360 17:18:15 -869.808643 2.401275 BFGS: 361 17:18:16 -870.166515 2.371422 BFGS: 362 17:18:17 -870.519919 2.341687 BFGS: 363 17:18:18 -870.868872 2.312076 BFGS: 364 17:18:18 -871.213392 2.282591 BFGS: 365 17:18:19 -871.553498 2.253238 BFGS: 366 17:18:20 -871.889209 2.224023 BFGS: 367 17:18:21 -872.220544 2.194952 BFGS: 368 17:18:22 -872.547526 2.166032 BFGS: 369 17:18:22 -872.870175 2.137271 BFGS: 370 17:18:23 -873.188515 2.108677 BFGS: 371 17:18:24 -873.502570 2.080260 BFGS: 372 17:18:25 -873.812367 2.052031 BFGS: 373 17:18:25 -874.117932 2.024001 BFGS: 374 17:18:26 -874.419295 1.996182 BFGS: 375 17:18:27 -874.716487 1.968590 BFGS: 376 17:18:28 -875.009541 1.941240 BFGS: 377 17:18:29 -875.298494 1.914150 BFGS: 378 17:18:29 -875.583384 1.887339 BFGS: 379 17:18:30 -875.864154 1.859566 BFGS: 380 17:18:31 -876.140771 1.831855 BFGS: 381 17:18:32 -876.413249 1.804228 BFGS: 382 17:18:33 -876.681601 1.776691 BFGS: 383 17:18:34 -876.945840 1.749246 BFGS: 384 17:18:34 -877.205979 1.721895 BFGS: 385 17:18:35 -877.462032 1.694639 BFGS: 386 17:18:36 -877.714013 1.667478 BFGS: 387 17:18:37 -877.961934 1.640411 BFGS: 388 17:18:38 -878.205810 1.613440 BFGS: 389 17:18:38 -878.445655 1.586564 BFGS: 390 17:18:39 -878.681481 1.559782 BFGS: 391 17:18:40 -878.913303 1.533095 BFGS: 392 17:18:41 -879.141135 1.506503 BFGS: 393 17:18:42 -879.364991 1.480004 BFGS: 394 17:18:42 -879.584883 1.453600 BFGS: 395 17:18:43 -879.800827 1.427289 BFGS: 396 17:18:44 -880.012835 1.401072 BFGS: 397 17:18:45 -880.220921 1.374947 BFGS: 398 17:18:46 -880.425101 1.348916 BFGS: 399 17:18:46 -880.625386 1.322978 BFGS: 400 17:18:47 -880.821790 1.297132 BFGS: 401 17:18:47 -881.014328 1.271379 BFGS: 402 17:18:48 -881.203014 1.245717 BFGS: 403 17:18:49 -881.387860 1.220148 BFGS: 404 17:18:50 -881.568880 1.194670 BFGS: 405 17:18:51 -881.746089 1.169283 BFGS: 406 17:18:51 -881.919499 1.143988 BFGS: 407 17:18:52 -882.089124 1.118783 BFGS: 408 17:18:53 -882.254978 1.093669 BFGS: 409 17:18:54 -882.417074 1.068645 BFGS: 410 17:18:54 -882.575426 1.043712 BFGS: 411 17:18:55 -882.730047 1.018869 BFGS: 412 17:18:56 -882.880950 0.994115 BFGS: 413 17:18:57 -883.028150 0.969451 BFGS: 414 17:18:58 -883.171659 0.944876 BFGS: 415 17:18:59 -883.311490 0.920390 BFGS: 416 17:18:59 -883.447657 0.895993 BFGS: 417 17:19:00 -883.580174 0.871684 BFGS: 418 17:19:01 -883.709052 0.847464 BFGS: 419 17:19:02 -883.834307 0.823332 BFGS: 420 17:19:03 -883.955950 0.799288 BFGS: 421 17:19:04 -884.073995 0.775331 BFGS: 422 17:19:05 -884.188455 0.751462 BFGS: 423 17:19:07 -884.299343 0.727680 BFGS: 424 17:19:08 -884.406672 0.703984 BFGS: 425 17:19:09 -884.510456 0.680376 BFGS: 426 17:19:10 -884.610706 0.656854 BFGS: 427 17:19:11 -884.707436 0.633418 BFGS: 428 17:19:13 -884.800660 0.610068 BFGS: 429 17:19:14 -884.890389 0.586804 BFGS: 430 17:19:15 -884.976636 0.563626 BFGS: 431 17:19:17 -885.059415 0.540533 BFGS: 432 17:19:18 -885.138738 0.517525 BFGS: 433 17:19:20 -885.214618 0.494601 BFGS: 434 17:19:21 -885.287067 0.471760 BFGS: 435 17:19:22 -885.356098 0.449001 BFGS: 436 17:19:23 -885.421723 0.426323 BFGS: 437 17:19:24 -885.483954 0.403724 BFGS: 438 17:19:24 -885.542803 0.381203 BFGS: 439 17:19:26 -885.598281 0.358760 BFGS: 440 17:19:27 -885.650400 0.336393 BFGS: 441 17:19:28 -885.699171 0.314101 BFGS: 442 17:19:29 -885.744607 0.291883 BFGS: 443 17:19:31 -885.786716 0.269738 BFGS: 444 17:19:32 -885.825511 0.247665 BFGS: 445 17:19:33 -885.861003 0.225663 BFGS: 446 17:19:34 -885.893200 0.203730 BFGS: 447 17:19:35 -885.922115 0.181867 BFGS: 448 17:19:36 -885.947758 0.160072 BFGS: 449 17:19:38 -885.970138 0.138345 BFGS: 450 17:19:39 -885.989265 0.116685 BFGS: 451 17:19:41 -886.005149 0.095091 BFGS: 452 17:19:43 -886.017801 0.073563 BFGS: 453 17:19:44 -886.027229 0.052100 BFGS: 454 17:19:46 -886.033444 0.030702 BFGS: 455 17:19:47 -886.036454 0.009368 BFGS: 456 17:19:48 -886.036766 0.001792 BFGS: 457 17:19:50 -886.036767 0.001603 BFGS: 458 17:19:52 -886.036771 0.000682 BFGS: 459 17:19:53 -886.036771 0.000548 BFGS: 460 17:19:53 -886.036771 0.000265 BFGS: 461 17:19:54 -886.036771 0.000204 BFGS: 462 17:19:55 -886.036771 0.000090 BFGS: 463 17:19:57 -886.036771 0.000026 BFGS: 464 17:19:57 -886.036771 0.000002 BFGS: 465 17:19:58 -886.036771 0.000000 BFGS: 466 17:19:59 -886.036771 0.000000 BFGS: 467 17:20:00 -886.036771 0.000000 Minimization converged after 467 steps. Maximum force component: 5.593330396468868e-10 eV/Angstrom Maximum stress component: 1.7043507653753313e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.20295922e-01 1.22333602e-34 0.00000000e+00] [2.79704078e-01 0.00000000e+00 1.22470148e-34] [1.00000000e+00 7.20295922e-01 3.16198449e-33] [1.00000000e+00 2.79704078e-01 0.00000000e+00] [1.00000000e+00 8.85355658e-34 7.20295922e-01] [1.00000000e+00 0.00000000e+00 2.79704078e-01] [7.20295922e-01 5.00000000e-01 5.00000000e-01] [2.79704078e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.20295922e-01 5.00000000e-01] [1.00000000e+00 7.79704078e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.20295922e-01] [1.00000000e+00 5.00000000e-01 7.79704078e-01] [2.20295922e-01 1.89719070e-34 5.00000000e-01] [7.79704078e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.20295922e-01 5.00000000e-01] [5.00000000e-01 2.79704078e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.20295922e-01] [5.00000000e-01 0.00000000e+00 7.79704078e-01] [2.20295922e-01 5.00000000e-01 5.05917519e-34] [7.79704078e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.20295922e-01 9.48595348e-35] [5.00000000e-01 7.79704078e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.20295922e-01] [5.00000000e-01 5.00000000e-01 2.79704078e-01] [1.00000000e+00 3.99098552e-64 1.83959489e-63] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.32396899e-35] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.81880278e-01 3.81880278e-01 3.81880278e-01] [6.18119722e-01 6.18119722e-01 3.81880278e-01] [6.18119722e-01 3.81880278e-01 6.18119722e-01] [3.81880278e-01 6.18119722e-01 6.18119722e-01] [3.81880278e-01 3.81880278e-01 6.18119722e-01] [6.18119722e-01 6.18119722e-01 6.18119722e-01] [3.81880278e-01 6.18119722e-01 3.81880278e-01] [6.18119722e-01 3.81880278e-01 3.81880278e-01] [3.81880278e-01 8.81880278e-01 8.81880278e-01] [6.18119722e-01 1.18119722e-01 8.81880278e-01] [6.18119722e-01 8.81880278e-01 1.18119722e-01] [3.81880278e-01 1.18119722e-01 1.18119722e-01] [3.81880278e-01 8.81880278e-01 1.18119722e-01] [6.18119722e-01 1.18119722e-01 1.18119722e-01] [3.81880278e-01 1.18119722e-01 8.81880278e-01] [6.18119722e-01 8.81880278e-01 8.81880278e-01] [8.81880278e-01 3.81880278e-01 8.81880278e-01] [1.18119722e-01 6.18119722e-01 8.81880278e-01] [1.18119722e-01 3.81880278e-01 1.18119722e-01] [8.81880278e-01 6.18119722e-01 1.18119722e-01] [8.81880278e-01 3.81880278e-01 1.18119722e-01] [1.18119722e-01 6.18119722e-01 1.18119722e-01] [8.81880278e-01 6.18119722e-01 8.81880278e-01] [1.18119722e-01 3.81880278e-01 8.81880278e-01] [8.81880278e-01 8.81880278e-01 3.81880278e-01] [1.18119722e-01 1.18119722e-01 3.81880278e-01] [1.18119722e-01 8.81880278e-01 6.18119722e-01] [8.81880278e-01 1.18119722e-01 6.18119722e-01] [8.81880278e-01 8.81880278e-01 6.18119722e-01] [1.18119722e-01 1.18119722e-01 6.18119722e-01] [8.81880278e-01 1.18119722e-01 3.81880278e-01] [1.18119722e-01 8.81880278e-01 3.81880278e-01] [1.00000000e+00 1.70740931e-01 1.70740931e-01] [1.00000000e+00 8.29259069e-01 1.70740931e-01] [1.00000000e+00 1.70740931e-01 8.29259069e-01] [1.00000000e+00 8.29259069e-01 8.29259069e-01] [1.70740931e-01 0.00000000e+00 1.70740931e-01] [1.70740931e-01 0.00000000e+00 8.29259069e-01] [8.29259069e-01 0.00000000e+00 1.70740931e-01] [8.29259069e-01 0.00000000e+00 8.29259069e-01] [1.70740931e-01 1.70740931e-01 6.32396899e-34] [8.29259069e-01 1.70740931e-01 0.00000000e+00] [1.70740931e-01 8.29259069e-01 0.00000000e+00] [8.29259069e-01 8.29259069e-01 0.00000000e+00] [1.00000000e+00 6.70740931e-01 6.70740931e-01] [1.00000000e+00 3.29259069e-01 6.70740931e-01] [1.00000000e+00 6.70740931e-01 3.29259069e-01] [1.00000000e+00 3.29259069e-01 3.29259069e-01] [1.70740931e-01 5.00000000e-01 6.70740931e-01] [1.70740931e-01 5.00000000e-01 3.29259069e-01] [8.29259069e-01 5.00000000e-01 6.70740931e-01] [8.29259069e-01 5.00000000e-01 3.29259069e-01] [1.70740931e-01 6.70740931e-01 5.00000000e-01] [8.29259069e-01 6.70740931e-01 5.00000000e-01] [1.70740931e-01 3.29259069e-01 5.00000000e-01] [8.29259069e-01 3.29259069e-01 5.00000000e-01] [5.00000000e-01 1.70740931e-01 6.70740931e-01] [5.00000000e-01 8.29259069e-01 6.70740931e-01] [5.00000000e-01 1.70740931e-01 3.29259069e-01] [5.00000000e-01 8.29259069e-01 3.29259069e-01] [6.70740931e-01 0.00000000e+00 6.70740931e-01] [6.70740931e-01 0.00000000e+00 3.29259069e-01] [3.29259069e-01 0.00000000e+00 6.70740931e-01] [3.29259069e-01 0.00000000e+00 3.29259069e-01] [6.70740931e-01 1.70740931e-01 5.00000000e-01] [3.29259069e-01 1.70740931e-01 5.00000000e-01] [6.70740931e-01 8.29259069e-01 5.00000000e-01] [3.29259069e-01 8.29259069e-01 5.00000000e-01] [5.00000000e-01 6.70740931e-01 1.70740931e-01] [5.00000000e-01 3.29259069e-01 1.70740931e-01] [5.00000000e-01 6.70740931e-01 8.29259069e-01] [5.00000000e-01 3.29259069e-01 8.29259069e-01] [6.70740931e-01 5.00000000e-01 1.70740931e-01] [6.70740931e-01 5.00000000e-01 8.29259069e-01] [3.29259069e-01 5.00000000e-01 1.70740931e-01] [3.29259069e-01 5.00000000e-01 8.29259069e-01] [6.70740931e-01 6.70740931e-01 3.16198449e-34] [3.29259069e-01 6.70740931e-01 8.22115968e-34] [6.70740931e-01 3.29259069e-01 0.00000000e+00] [3.29259069e-01 3.29259069e-01 4.11057984e-34]] cellpar = Cell([[12.181779820885131, 2.283609265440167e-31, 6.801102777392663e-33], [4.387806545227323e-31, 12.181779820885131, 1.0279423790403862e-17], [3.0029407734778263e-31, 1.0279423790403505e-17, 12.181779820885131]]) forces = [[ 2.52451925e-11 -1.00101353e-31 1.40943378e-44] [-2.52451925e-11 -4.73249036e-43 -1.40944223e-44] [ 9.09317214e-43 2.52451925e-11 2.13028011e-29] [-9.09317214e-43 -2.52451925e-11 -2.13028011e-29] [-1.50152029e-31 2.13028011e-29 2.52451925e-11] [-5.00506763e-32 -2.13028011e-29 -2.52451925e-11] [ 2.52451925e-11 -1.50152029e-31 1.40942956e-44] [-2.52451925e-11 -1.00101353e-31 2.50253382e-32] [ 9.09317214e-43 2.52451925e-11 2.12527504e-29] [-9.09317214e-43 -2.52451925e-11 -2.13278264e-29] [-1.50152029e-31 2.13028011e-29 2.52451925e-11] [-2.50253382e-32 -2.13028011e-29 -2.52451925e-11] [ 2.52451925e-11 -1.00101353e-31 1.40943378e-44] [-2.52451925e-11 -4.73248993e-43 5.00506763e-32] [ 9.09317214e-43 2.52451925e-11 2.12777758e-29] [-9.09317214e-43 -2.52451925e-11 -2.13278264e-29] [-1.00101353e-31 2.13028011e-29 2.52451925e-11] [-6.22321361e-43 -2.13028011e-29 -2.52451925e-11] [ 2.52451925e-11 -1.50152029e-31 1.40942956e-44] [-2.52451925e-11 -5.00506763e-32 -1.40944645e-44] [ 9.09317214e-43 2.52451925e-11 2.12026997e-29] [-9.09317214e-43 -2.52451925e-11 -2.13028011e-29] [-1.00101353e-31 2.13028011e-29 2.52451925e-11] [-6.22321361e-43 -2.13028011e-29 -2.52451925e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.50253382e-31 -6.50658792e-31 -4.50456087e-31] [-2.50253382e-31 4.00405411e-31 -5.00506763e-32] [-3.00304058e-31 -5.00506763e-32 -1.50152029e-31] [-5.00506763e-32 4.00405411e-31 -8.00810821e-31] [-1.50152029e-31 -7.00709469e-31 5.00506763e-32] [ 1.50152029e-31 3.00304058e-31 2.53407361e-49] [ 1.50152029e-31 5.00506763e-31 4.22345602e-49] [ 5.00506763e-32 -3.50354734e-31 -4.00405411e-31] [-7.14815624e-11 -7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 -7.14815624e-11 7.14815624e-11] [-7.14815624e-11 7.14815624e-11 7.14815624e-11] [-7.14815624e-11 -7.14815624e-11 7.14815624e-11] [ 7.14815624e-11 7.14815624e-11 7.14815624e-11] [-7.14815624e-11 7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 -7.14815624e-11 -7.14815624e-11] [-7.14815624e-11 -7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 -7.14815624e-11 7.14815624e-11] [-7.14815624e-11 7.14815624e-11 7.14815624e-11] [-7.14815624e-11 -7.14815624e-11 7.14815624e-11] [ 7.14815624e-11 7.14815624e-11 7.14815624e-11] [-7.14815624e-11 7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 -7.14815624e-11 -7.14815624e-11] [-7.14815624e-11 -7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 -7.14815624e-11 7.14815624e-11] [-7.14815624e-11 7.14815624e-11 7.14815624e-11] [-7.14815624e-11 -7.14815624e-11 7.14815624e-11] [ 7.14815624e-11 7.14815624e-11 7.14815624e-11] [-7.14815624e-11 7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 -7.14815624e-11 -7.14815624e-11] [-7.14815624e-11 -7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 -7.14815624e-11 7.14815624e-11] [-7.14815624e-11 7.14815624e-11 7.14815624e-11] [-7.14815624e-11 -7.14815624e-11 7.14815624e-11] [ 7.14815624e-11 7.14815624e-11 7.14815624e-11] [-7.14815624e-11 7.14815624e-11 -7.14815624e-11] [ 7.14815624e-11 -7.14815624e-11 -7.14815624e-11] [ 3.39350179e-41 5.59333040e-10 5.59333040e-10] [-6.35868644e-42 -5.59333040e-10 5.59333040e-10] [ 6.35868644e-42 5.59333040e-10 -5.59333040e-10] [-3.39350179e-41 -5.59333040e-10 -5.59333040e-10] [ 5.59333040e-10 4.71985329e-28 5.59333040e-10] [ 5.59333040e-10 -4.71985329e-28 -5.59333040e-10] [-5.59333040e-10 4.71985329e-28 5.59333040e-10] [-5.59333040e-10 -4.71985329e-28 -5.59333040e-10] [ 5.59333040e-10 5.59333040e-10 4.71985329e-28] [-5.59333040e-10 5.59333040e-10 4.71985329e-28] [ 5.59333040e-10 -5.59333040e-10 -4.71985329e-28] [-5.59333040e-10 -5.59333040e-10 -4.71985329e-28] [ 3.39350179e-41 5.59333040e-10 5.59333040e-10] [-6.35868644e-42 -5.59333040e-10 5.59333040e-10] [ 6.35868644e-42 5.59333040e-10 -5.59333040e-10] [-3.39350179e-41 -5.59333040e-10 -5.59333040e-10] [ 5.59333040e-10 4.71985329e-28 5.59333040e-10] [ 5.59333040e-10 -4.71985329e-28 -5.59333040e-10] [-5.59333040e-10 4.71985329e-28 5.59333040e-10] [-5.59333040e-10 -4.71985329e-28 -5.59333040e-10] [ 5.59333040e-10 5.59333040e-10 4.71985329e-28] [-5.59333040e-10 5.59333040e-10 4.71985329e-28] [ 5.59333040e-10 -5.59333040e-10 -4.71985329e-28] [-5.59333040e-10 -5.59333040e-10 -4.71985329e-28] [ 3.39350179e-41 5.59333040e-10 5.59333040e-10] [-6.35868644e-42 -5.59333040e-10 5.59333040e-10] [ 6.35868644e-42 5.59333040e-10 -5.59333040e-10] [-3.39350179e-41 -5.59333040e-10 -5.59333040e-10] [ 5.59333040e-10 4.71985329e-28 5.59333040e-10] [ 5.59333040e-10 -4.71985329e-28 -5.59333040e-10] [-5.59333040e-10 4.71985329e-28 5.59333040e-10] [-5.59333040e-10 -4.71985329e-28 -5.59333040e-10] [ 5.59333040e-10 5.59333040e-10 4.71985329e-28] [-5.59333040e-10 5.59333040e-10 4.71985329e-28] [ 5.59333040e-10 -5.59333040e-10 -4.71985329e-28] [-5.59333040e-10 -5.59333040e-10 -4.71985329e-28] [ 3.39350179e-41 5.59333040e-10 5.59333040e-10] [-6.35868644e-42 -5.59333040e-10 5.59333040e-10] [ 6.35868644e-42 5.59333040e-10 -5.59333040e-10] [-3.39350179e-41 -5.59333040e-10 -5.59333040e-10] [ 5.59333040e-10 4.71985329e-28 5.59333040e-10] [ 5.59333040e-10 -4.71985329e-28 -5.59333040e-10] [-5.59333040e-10 4.71985329e-28 5.59333040e-10] [-5.59333040e-10 -4.71985329e-28 -5.59333040e-10] [ 5.59333040e-10 5.59333040e-10 4.71985329e-28] [-5.59333040e-10 5.59333040e-10 4.71985329e-28] [ 5.59333040e-10 -5.59333040e-10 -4.71985329e-28] [-5.59333040e-10 -5.59333040e-10 -4.71985329e-28]] stress = [1.70435077e-11 1.70435077e-11 1.70435077e-11 3.29339245e-27 1.86174941e-58 2.18970999e-58] energy per atom = -7.638248028359102 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72925845 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38428785 0.38428785 0.38428785] [0. 0.1708761 0.1708761 ]] spacegroup = 225 cell = [[10.9627, 0, 0], [0, 10.9627, 0], [0, 0, 10.9627]] ========================================= Step Time Energy fmax BFGS: 0 17:20:33 -708.311611 10.708121 BFGS: 1 17:20:34 -710.976604 10.618676 BFGS: 2 17:20:35 -713.161462 10.540976 BFGS: 3 17:20:35 -715.145867 10.468306 BFGS: 4 17:20:36 -717.016406 10.398491 BFGS: 5 17:20:37 -718.811016 10.330555 BFGS: 6 17:20:38 -720.549834 10.263981 BFGS: 7 17:20:39 -722.244968 10.198459 BFGS: 8 17:20:39 -723.904363 10.133790 BFGS: 9 17:20:40 -725.533564 10.069836 BFGS: 10 17:20:41 -727.136626 10.006494 BFGS: 11 17:20:42 -728.716612 9.943685 BFGS: 12 17:20:43 -730.275895 9.881349 BFGS: 13 17:20:44 -731.816358 9.819443 BFGS: 14 17:20:44 -733.339523 9.757932 BFGS: 15 17:20:45 -734.846637 9.696790 BFGS: 16 17:20:46 -736.338736 9.635995 BFGS: 17 17:20:46 -737.816685 9.575530 BFGS: 18 17:20:47 -739.281219 9.515380 BFGS: 19 17:20:48 -740.732963 9.455532 BFGS: 20 17:20:50 -742.172451 9.395975 BFGS: 21 17:20:51 -743.600147 9.336700 BFGS: 22 17:20:52 -745.016451 9.277701 BFGS: 23 17:20:54 -746.421715 9.218969 BFGS: 24 17:20:55 -747.816246 9.160499 BFGS: 25 17:20:57 -749.200316 9.102288 BFGS: 26 17:20:58 -750.574166 9.044329 BFGS: 27 17:21:00 -751.938010 8.986622 BFGS: 28 17:21:01 -753.292042 8.929163 BFGS: 29 17:21:02 -754.636436 8.871951 BFGS: 30 17:21:04 -755.971349 8.814985 BFGS: 31 17:21:05 -757.296927 8.758266 BFGS: 32 17:21:07 -758.613302 8.701795 BFGS: 33 17:21:09 -759.920597 8.645573 BFGS: 34 17:21:09 -761.218926 8.589603 BFGS: 35 17:21:10 -762.508398 8.533889 BFGS: 36 17:21:11 -763.789114 8.478436 BFGS: 37 17:21:12 -765.061173 8.423248 BFGS: 38 17:21:13 -766.324667 8.368334 BFGS: 39 17:21:14 -767.579690 8.313701 BFGS: 40 17:21:15 -768.826332 8.259360 BFGS: 41 17:21:17 -770.064651 8.204836 BFGS: 42 17:21:17 -771.294486 8.150405 BFGS: 43 17:21:18 -772.515859 8.096176 BFGS: 44 17:21:19 -773.728835 8.042147 BFGS: 45 17:21:20 -774.933470 7.988313 BFGS: 46 17:21:21 -776.129819 7.934673 BFGS: 47 17:21:22 -777.317932 7.881226 BFGS: 48 17:21:22 -778.497857 7.827971 BFGS: 49 17:21:23 -779.669641 7.774905 BFGS: 50 17:21:24 -780.833328 7.722028 BFGS: 51 17:21:24 -781.988960 7.669339 BFGS: 52 17:21:25 -783.136577 7.616835 BFGS: 53 17:21:25 -784.276220 7.564518 BFGS: 54 17:21:26 -785.407927 7.512385 BFGS: 55 17:21:27 -786.531735 7.460435 BFGS: 56 17:21:28 -787.647680 7.408668 BFGS: 57 17:21:28 -788.755796 7.357083 BFGS: 58 17:21:29 -789.856119 7.305678 BFGS: 59 17:21:29 -790.948681 7.254454 BFGS: 60 17:21:30 -792.033516 7.203409 BFGS: 61 17:21:31 -793.110655 7.152542 BFGS: 62 17:21:31 -794.180129 7.101854 BFGS: 63 17:21:32 -795.241971 7.051343 BFGS: 64 17:21:33 -796.296209 7.001008 BFGS: 65 17:21:34 -797.342875 6.950848 BFGS: 66 17:21:34 -798.381997 6.900865 BFGS: 67 17:21:35 -799.413605 6.851055 BFGS: 68 17:21:36 -800.437727 6.801420 BFGS: 69 17:21:37 -801.454393 6.751957 BFGS: 70 17:21:37 -802.463630 6.702668 BFGS: 71 17:21:38 -803.465465 6.653551 BFGS: 72 17:21:39 -804.459928 6.604605 BFGS: 73 17:21:39 -805.447044 6.555830 BFGS: 74 17:21:40 -806.426841 6.507226 BFGS: 75 17:21:41 -807.399346 6.458791 BFGS: 76 17:21:42 -808.364586 6.410526 BFGS: 77 17:21:42 -809.322586 6.362430 BFGS: 78 17:21:43 -810.273374 6.314501 BFGS: 79 17:21:43 -811.216976 6.266741 BFGS: 80 17:21:44 -812.153417 6.219148 BFGS: 81 17:21:45 -813.082723 6.171722 BFGS: 82 17:21:45 -814.004921 6.124462 BFGS: 83 17:21:46 -814.920035 6.077367 BFGS: 84 17:21:47 -815.828091 6.030438 BFGS: 85 17:21:47 -816.729114 5.983674 BFGS: 86 17:21:48 -817.623130 5.937073 BFGS: 87 17:21:48 -818.510163 5.890637 BFGS: 88 17:21:49 -819.390239 5.844364 BFGS: 89 17:21:50 -820.263382 5.798253 BFGS: 90 17:21:51 -821.129617 5.752305 BFGS: 91 17:21:51 -821.988969 5.706518 BFGS: 92 17:21:52 -822.841462 5.660893 BFGS: 93 17:21:53 -823.687120 5.615429 BFGS: 94 17:21:53 -824.525968 5.570125 BFGS: 95 17:21:54 -825.358031 5.524981 BFGS: 96 17:21:55 -826.183332 5.479996 BFGS: 97 17:21:55 -827.001895 5.435171 BFGS: 98 17:21:56 -827.813745 5.390504 BFGS: 99 17:21:57 -828.618905 5.345995 BFGS: 100 17:21:57 -829.417400 5.301644 BFGS: 101 17:21:58 -830.209252 5.257450 BFGS: 102 17:21:59 -830.994486 5.213412 BFGS: 103 17:21:59 -831.773125 5.169531 BFGS: 104 17:22:00 -832.545193 5.125806 BFGS: 105 17:22:01 -833.310713 5.082236 BFGS: 106 17:22:02 -834.069709 5.038821 BFGS: 107 17:22:02 -834.822203 4.995560 BFGS: 108 17:22:03 -835.568219 4.952454 BFGS: 109 17:22:04 -836.307781 4.909500 BFGS: 110 17:22:04 -837.040911 4.866700 BFGS: 111 17:22:05 -837.767632 4.824053 BFGS: 112 17:22:06 -838.487967 4.781558 BFGS: 113 17:22:06 -839.201939 4.739215 BFGS: 114 17:22:07 -839.909571 4.697023 BFGS: 115 17:22:08 -840.610886 4.654982 BFGS: 116 17:22:08 -841.305906 4.613092 BFGS: 117 17:22:09 -841.994654 4.571352 BFGS: 118 17:22:09 -842.677152 4.529761 BFGS: 119 17:22:10 -843.353423 4.488320 BFGS: 120 17:22:10 -844.023490 4.447027 BFGS: 121 17:22:11 -844.687374 4.405883 BFGS: 122 17:22:12 -845.345097 4.364887 BFGS: 123 17:22:12 -845.996683 4.324038 BFGS: 124 17:22:13 -846.642152 4.283336 BFGS: 125 17:22:13 -847.281528 4.242781 BFGS: 126 17:22:14 -847.914832 4.202372 BFGS: 127 17:22:15 -848.542087 4.162109 BFGS: 128 17:22:15 -849.163313 4.121992 BFGS: 129 17:22:16 -849.778533 4.082019 BFGS: 130 17:22:16 -850.387768 4.042191 BFGS: 131 17:22:17 -850.991041 4.002507 BFGS: 132 17:22:17 -851.588372 3.962967 BFGS: 133 17:22:18 -852.179784 3.923570 BFGS: 134 17:22:18 -852.765298 3.884316 BFGS: 135 17:22:19 -853.344935 3.845203 BFGS: 136 17:22:20 -853.918716 3.806231 BFGS: 137 17:22:20 -854.486663 3.767398 BFGS: 138 17:22:21 -855.048796 3.728702 BFGS: 139 17:22:21 -855.605136 3.690144 BFGS: 140 17:22:22 -856.155705 3.651720 BFGS: 141 17:22:23 -856.700521 3.613431 BFGS: 142 17:22:23 -857.239607 3.575276 BFGS: 143 17:22:24 -857.772981 3.537252 BFGS: 144 17:22:25 -858.300664 3.499360 BFGS: 145 17:22:25 -858.822676 3.461597 BFGS: 146 17:22:26 -859.339036 3.423963 BFGS: 147 17:22:26 -859.849764 3.386456 BFGS: 148 17:22:27 -860.354879 3.349077 BFGS: 149 17:22:28 -860.854400 3.311823 BFGS: 150 17:22:28 -861.348348 3.274695 BFGS: 151 17:22:29 -861.836739 3.237691 BFGS: 152 17:22:29 -862.319594 3.200810 BFGS: 153 17:22:30 -862.796931 3.164052 BFGS: 154 17:22:30 -863.268768 3.127417 BFGS: 155 17:22:31 -863.735125 3.090903 BFGS: 156 17:22:31 -864.196018 3.054512 BFGS: 157 17:22:32 -864.651468 3.018242 BFGS: 158 17:22:32 -865.101491 2.982094 BFGS: 159 17:22:33 -865.546107 2.946068 BFGS: 160 17:22:33 -865.985333 2.910164 BFGS: 161 17:22:34 -866.419189 2.874384 BFGS: 162 17:22:34 -866.847691 2.838728 BFGS: 163 17:22:35 -867.270859 2.803197 BFGS: 164 17:22:35 -867.688712 2.767793 BFGS: 165 17:22:36 -868.101268 2.732519 BFGS: 166 17:22:36 -868.508546 2.697376 BFGS: 167 17:22:37 -868.910565 2.662367 BFGS: 168 17:22:37 -869.307347 2.627495 BFGS: 169 17:22:38 -869.698909 2.592765 BFGS: 170 17:22:39 -870.085274 2.558180 BFGS: 171 17:22:40 -870.466463 2.523745 BFGS: 172 17:22:41 -870.842496 2.489465 BFGS: 173 17:22:41 -871.213398 2.455348 BFGS: 174 17:22:42 -871.579191 2.421399 BFGS: 175 17:22:43 -871.939900 2.387627 BFGS: 176 17:22:43 -872.295551 2.354039 BFGS: 177 17:22:44 -872.646170 2.320647 BFGS: 178 17:22:44 -872.991786 2.287460 BFGS: 179 17:22:45 -873.332429 2.254490 BFGS: 180 17:22:45 -873.668130 2.221751 BFGS: 181 17:22:46 -873.998923 2.189257 BFGS: 182 17:22:47 -874.324844 2.157024 BFGS: 183 17:22:47 -874.645931 2.125070 BFGS: 184 17:22:48 -874.962226 2.093415 BFGS: 185 17:22:48 -875.273773 2.062081 BFGS: 186 17:22:49 -875.580587 2.030326 BFGS: 187 17:22:50 -875.882571 1.998125 BFGS: 188 17:22:50 -876.179746 1.966037 BFGS: 189 17:22:51 -876.472126 1.934066 BFGS: 190 17:22:51 -876.759730 1.902213 BFGS: 191 17:22:52 -877.042572 1.870478 BFGS: 192 17:22:52 -877.320671 1.838862 BFGS: 193 17:22:53 -877.594044 1.807365 BFGS: 194 17:22:54 -877.862708 1.775987 BFGS: 195 17:22:54 -878.126681 1.744727 BFGS: 196 17:22:55 -878.385979 1.713586 BFGS: 197 17:22:55 -878.640621 1.682564 BFGS: 198 17:22:56 -878.890624 1.651659 BFGS: 199 17:22:57 -879.136004 1.620872 BFGS: 200 17:22:57 -879.376780 1.590203 BFGS: 201 17:22:58 -879.612969 1.559651 BFGS: 202 17:22:58 -879.844587 1.529215 BFGS: 203 17:22:59 -880.071654 1.498896 BFGS: 204 17:22:59 -880.294184 1.468694 BFGS: 205 17:23:00 -880.512197 1.438607 BFGS: 206 17:23:01 -880.725708 1.408636 BFGS: 207 17:23:01 -880.934736 1.378781 BFGS: 208 17:23:02 -881.139297 1.349040 BFGS: 209 17:23:03 -881.339408 1.319414 BFGS: 210 17:23:03 -881.535087 1.289903 BFGS: 211 17:23:04 -881.726350 1.260506 BFGS: 212 17:23:05 -881.913214 1.231223 BFGS: 213 17:23:05 -882.095697 1.202053 BFGS: 214 17:23:06 -882.273815 1.172996 BFGS: 215 17:23:06 -882.447585 1.144053 BFGS: 216 17:23:06 -882.617023 1.115221 BFGS: 217 17:23:07 -882.782148 1.086503 BFGS: 218 17:23:07 -882.942974 1.057896 BFGS: 219 17:23:07 -883.099520 1.029400 BFGS: 220 17:23:08 -883.251802 1.001016 BFGS: 221 17:23:08 -883.399836 0.972744 BFGS: 222 17:23:08 -883.543638 0.944582 BFGS: 223 17:23:09 -883.683226 0.916530 BFGS: 224 17:23:10 -883.818616 0.888588 BFGS: 225 17:23:10 -883.949824 0.860756 BFGS: 226 17:23:10 -884.076867 0.833034 BFGS: 227 17:23:11 -884.199761 0.805421 BFGS: 228 17:23:12 -884.318522 0.777917 BFGS: 229 17:23:12 -884.433166 0.750521 BFGS: 230 17:23:12 -884.543711 0.723234 BFGS: 231 17:23:13 -884.650171 0.696055 BFGS: 232 17:23:13 -884.752563 0.668983 BFGS: 233 17:23:14 -884.850904 0.642019 BFGS: 234 17:23:14 -884.945208 0.615162 BFGS: 235 17:23:15 -885.035493 0.588411 BFGS: 236 17:23:15 -885.121774 0.561768 BFGS: 237 17:23:16 -885.204067 0.535229 BFGS: 238 17:23:16 -885.282387 0.508796 BFGS: 239 17:23:17 -885.356751 0.482464 BFGS: 240 17:23:17 -885.427172 0.456234 BFGS: 241 17:23:18 -885.493668 0.430104 BFGS: 242 17:23:18 -885.556251 0.404072 BFGS: 243 17:23:19 -885.614937 0.378137 BFGS: 244 17:23:19 -885.669740 0.352297 BFGS: 245 17:23:20 -885.720674 0.326551 BFGS: 246 17:23:20 -885.767753 0.300898 BFGS: 247 17:23:21 -885.810990 0.275335 BFGS: 248 17:23:21 -885.850399 0.249862 BFGS: 249 17:23:22 -885.885994 0.224478 BFGS: 250 17:23:22 -885.917786 0.199181 BFGS: 251 17:23:23 -885.945789 0.173970 BFGS: 252 17:23:23 -885.970016 0.148843 BFGS: 253 17:23:24 -885.990479 0.123801 BFGS: 254 17:23:24 -886.007190 0.098842 BFGS: 255 17:23:25 -886.020162 0.073965 BFGS: 256 17:23:25 -886.029406 0.049170 BFGS: 257 17:23:26 -886.034935 0.024455 BFGS: 258 17:23:26 -886.036759 0.002958 BFGS: 259 17:23:27 -886.036761 0.002736 BFGS: 260 17:23:27 -886.036771 0.000451 BFGS: 261 17:23:28 -886.036771 0.000313 BFGS: 262 17:23:28 -886.036771 0.000186 BFGS: 263 17:23:29 -886.036771 0.000082 BFGS: 264 17:23:30 -886.036771 0.000065 BFGS: 265 17:23:30 -886.036771 0.000051 BFGS: 266 17:23:31 -886.036771 0.000029 BFGS: 267 17:23:31 -886.036771 0.000008 BFGS: 268 17:23:32 -886.036771 0.000002 BFGS: 269 17:23:33 -886.036771 0.000000 BFGS: 270 17:23:34 -886.036771 0.000000 BFGS: 271 17:23:34 -886.036771 0.000000 Minimization converged after 271 steps. Maximum force component: 7.935211551613698e-10 eV/Angstrom Maximum stress component: 1.456721716384884e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.20295922e-01 1.24815086e-34 0.00000000e+00] [2.79704078e-01 0.00000000e+00 3.17903584e-36] [1.00000000e+00 7.20295922e-01 7.90496123e-34] [1.00000000e+00 2.79704078e-01 1.42289302e-34] [1.00000000e+00 4.74297674e-34 7.20295922e-01] [1.00000000e+00 9.48595348e-35 2.79704078e-01] [7.20295922e-01 5.00000000e-01 5.00000000e-01] [2.79704078e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.20295922e-01 5.00000000e-01] [1.00000000e+00 7.79704078e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.20295922e-01] [1.00000000e+00 5.00000000e-01 7.79704078e-01] [2.20295922e-01 0.00000000e+00 5.00000000e-01] [7.79704078e-01 6.32396899e-35 5.00000000e-01] [5.00000000e-01 7.20295922e-01 5.00000000e-01] [5.00000000e-01 2.79704078e-01 5.00000000e-01] [5.00000000e-01 3.95248062e-35 2.20295922e-01] [5.00000000e-01 0.00000000e+00 7.79704078e-01] [2.20295922e-01 5.00000000e-01 6.32396899e-35] [7.79704078e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.20295922e-01 1.50194263e-34] [5.00000000e-01 7.79704078e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.20295922e-01] [5.00000000e-01 5.00000000e-01 2.79704078e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.16198449e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.81880278e-01 3.81880278e-01 3.81880278e-01] [6.18119722e-01 6.18119722e-01 3.81880278e-01] [6.18119722e-01 3.81880278e-01 6.18119722e-01] [3.81880278e-01 6.18119722e-01 6.18119722e-01] [3.81880278e-01 3.81880278e-01 6.18119722e-01] [6.18119722e-01 6.18119722e-01 6.18119722e-01] [3.81880278e-01 6.18119722e-01 3.81880278e-01] [6.18119722e-01 3.81880278e-01 3.81880278e-01] [3.81880278e-01 8.81880278e-01 8.81880278e-01] [6.18119722e-01 1.18119722e-01 8.81880278e-01] [6.18119722e-01 8.81880278e-01 1.18119722e-01] [3.81880278e-01 1.18119722e-01 1.18119722e-01] [3.81880278e-01 8.81880278e-01 1.18119722e-01] [6.18119722e-01 1.18119722e-01 1.18119722e-01] [3.81880278e-01 1.18119722e-01 8.81880278e-01] [6.18119722e-01 8.81880278e-01 8.81880278e-01] [8.81880278e-01 3.81880278e-01 8.81880278e-01] [1.18119722e-01 6.18119722e-01 8.81880278e-01] [1.18119722e-01 3.81880278e-01 1.18119722e-01] [8.81880278e-01 6.18119722e-01 1.18119722e-01] [8.81880278e-01 3.81880278e-01 1.18119722e-01] [1.18119722e-01 6.18119722e-01 1.18119722e-01] [8.81880278e-01 6.18119722e-01 8.81880278e-01] [1.18119722e-01 3.81880278e-01 8.81880278e-01] [8.81880278e-01 8.81880278e-01 3.81880278e-01] [1.18119722e-01 1.18119722e-01 3.81880278e-01] [1.18119722e-01 8.81880278e-01 6.18119722e-01] [8.81880278e-01 1.18119722e-01 6.18119722e-01] [8.81880278e-01 8.81880278e-01 6.18119722e-01] [1.18119722e-01 1.18119722e-01 6.18119722e-01] [8.81880278e-01 1.18119722e-01 3.81880278e-01] [1.18119722e-01 8.81880278e-01 3.81880278e-01] [1.00000000e+00 1.70740931e-01 1.70740931e-01] [1.00000000e+00 8.29259069e-01 1.70740931e-01] [1.00000000e+00 1.70740931e-01 8.29259069e-01] [1.00000000e+00 8.29259069e-01 8.29259069e-01] [1.70740931e-01 0.00000000e+00 1.70740931e-01] [1.70740931e-01 0.00000000e+00 8.29259069e-01] [8.29259069e-01 3.32008372e-34 1.70740931e-01] [8.29259069e-01 0.00000000e+00 8.29259069e-01] [1.70740931e-01 1.70740931e-01 0.00000000e+00] [8.29259069e-01 1.70740931e-01 0.00000000e+00] [1.70740931e-01 8.29259069e-01 1.26479380e-34] [8.29259069e-01 8.29259069e-01 0.00000000e+00] [1.00000000e+00 6.70740931e-01 6.70740931e-01] [1.00000000e+00 3.29259069e-01 6.70740931e-01] [1.00000000e+00 6.70740931e-01 3.29259069e-01] [1.00000000e+00 3.29259069e-01 3.29259069e-01] [1.70740931e-01 5.00000000e-01 6.70740931e-01] [1.70740931e-01 5.00000000e-01 3.29259069e-01] [8.29259069e-01 5.00000000e-01 6.70740931e-01] [8.29259069e-01 5.00000000e-01 3.29259069e-01] [1.70740931e-01 6.70740931e-01 5.00000000e-01] [8.29259069e-01 6.70740931e-01 5.00000000e-01] [1.70740931e-01 3.29259069e-01 5.00000000e-01] [8.29259069e-01 3.29259069e-01 5.00000000e-01] [5.00000000e-01 1.70740931e-01 6.70740931e-01] [5.00000000e-01 8.29259069e-01 6.70740931e-01] [5.00000000e-01 1.70740931e-01 3.29259069e-01] [5.00000000e-01 8.29259069e-01 3.29259069e-01] [6.70740931e-01 0.00000000e+00 6.70740931e-01] [6.70740931e-01 0.00000000e+00 3.29259069e-01] [3.29259069e-01 9.16975503e-34 6.70740931e-01] [3.29259069e-01 1.73909147e-34 3.29259069e-01] [6.70740931e-01 1.70740931e-01 5.00000000e-01] [3.29259069e-01 1.70740931e-01 5.00000000e-01] [6.70740931e-01 8.29259069e-01 5.00000000e-01] [3.29259069e-01 8.29259069e-01 5.00000000e-01] [5.00000000e-01 6.70740931e-01 1.70740931e-01] [5.00000000e-01 3.29259069e-01 1.70740931e-01] [5.00000000e-01 6.70740931e-01 8.29259069e-01] [5.00000000e-01 3.29259069e-01 8.29259069e-01] [6.70740931e-01 5.00000000e-01 1.70740931e-01] [6.70740931e-01 5.00000000e-01 8.29259069e-01] [3.29259069e-01 5.00000000e-01 1.70740931e-01] [3.29259069e-01 5.00000000e-01 8.29259069e-01] [6.70740931e-01 6.70740931e-01 1.58099225e-34] [3.29259069e-01 6.70740931e-01 3.16198449e-35] [6.70740931e-01 3.29259069e-01 5.05917519e-34] [3.29259069e-01 3.29259069e-01 2.68768682e-34]] cellpar = Cell([[12.18177982079539, -5.704490471913015e-32, 6.91800362375603e-33], [-4.274180682124825e-32, 12.18177982079539, 3.804570614989447e-18], [-7.792352520525836e-33, 3.804570614989492e-18, 12.18177982079539]]) forces = [[-1.44140438e-10 5.00506763e-32 5.00506763e-32] [ 1.44140438e-10 5.00506763e-32 8.18570256e-44] [ 5.00506763e-32 -1.44140438e-10 -4.49673838e-29] [-5.05740774e-43 1.44140438e-10 4.50674852e-29] [ 5.00506763e-32 -4.49673838e-29 -1.44140438e-10] [ 5.00506763e-32 4.50174345e-29 1.44140438e-10] [-1.44140438e-10 5.00506763e-32 5.00506763e-32] [ 1.44140438e-10 5.00506763e-32 8.18570256e-44] [ 5.00506763e-32 -1.44140438e-10 -4.49673838e-29] [-5.05740774e-43 1.44140438e-10 4.50674852e-29] [ 5.00506763e-32 -4.49673838e-29 -1.44140438e-10] [ 5.00506763e-32 4.50174345e-29 1.44140438e-10] [-1.44140438e-10 5.00506763e-32 5.00506763e-32] [ 1.44140438e-10 5.00506763e-32 8.18570256e-44] [ 5.00506763e-32 -1.44140438e-10 -4.49673838e-29] [-5.05740774e-43 1.44140438e-10 4.50674852e-29] [ 5.00506763e-32 -4.49673838e-29 -1.44140438e-10] [ 5.00506763e-32 4.50174345e-29 1.44140438e-10] [-1.44140438e-10 5.00506763e-32 5.00506763e-32] [ 1.44140438e-10 5.00506763e-32 8.18570256e-44] [ 5.00506763e-32 -1.44140438e-10 -4.49673838e-29] [-5.05740774e-43 1.44140438e-10 4.50674852e-29] [ 2.50253382e-32 -4.49673838e-29 -1.44140438e-10] [ 5.00506763e-32 4.50174345e-29 1.44140438e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.10111488e-29 -2.70273652e-29 1.01790563e-29] [-4.50456087e-31 3.00053805e-29 1.20309313e-29] [ 1.36075276e-29 -2.24227030e-29 -1.48150002e-29] [ 4.00405411e-31 3.09188053e-29 -9.00912174e-30] [-1.16117569e-29 -3.44348653e-29 -1.62164191e-29] [-4.00405411e-30 2.20410666e-29 -1.62164191e-29] [-3.20324329e-30 1.56908870e-29 1.45397215e-29] [-7.38247476e-30 -3.12316220e-29 1.41643414e-29] [ 2.50263209e-10 2.50263209e-10 2.50263209e-10] [-2.50263209e-10 -2.50263209e-10 2.50263209e-10] [-2.50263209e-10 2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 -2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 2.50263209e-10 -2.50263209e-10] [-2.50263209e-10 -2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 -2.50263209e-10 2.50263209e-10] [-2.50263209e-10 2.50263209e-10 2.50263209e-10] [ 2.50263209e-10 2.50263209e-10 2.50263209e-10] [-2.50263209e-10 -2.50263209e-10 2.50263209e-10] [-2.50263209e-10 2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 -2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 2.50263209e-10 -2.50263209e-10] [-2.50263209e-10 -2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 -2.50263209e-10 2.50263209e-10] [-2.50263209e-10 2.50263209e-10 2.50263209e-10] [ 2.50263209e-10 2.50263209e-10 2.50263209e-10] [-2.50263209e-10 -2.50263209e-10 2.50263209e-10] [-2.50263209e-10 2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 -2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 2.50263209e-10 -2.50263209e-10] [-2.50263209e-10 -2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 -2.50263209e-10 2.50263209e-10] [-2.50263209e-10 2.50263209e-10 2.50263209e-10] [ 2.50263209e-10 2.50263209e-10 2.50263209e-10] [-2.50263209e-10 -2.50263209e-10 2.50263209e-10] [-2.50263209e-10 2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 -2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 2.50263209e-10 -2.50263209e-10] [-2.50263209e-10 -2.50263209e-10 -2.50263209e-10] [ 2.50263209e-10 -2.50263209e-10 2.50263209e-10] [-2.50263209e-10 2.50263209e-10 2.50263209e-10] [-3.29179521e-42 7.93521155e-10 7.93521155e-10] [ 2.27660750e-42 -7.93521155e-10 7.93521155e-10] [-2.27660750e-42 7.93521155e-10 -7.93521155e-10] [ 3.29179521e-42 -7.93521155e-10 -7.93521155e-10] [ 7.93521155e-10 2.47842248e-28 7.93521155e-10] [ 7.93521155e-10 -2.47829735e-28 -7.93521155e-10] [-7.93521155e-10 2.47842248e-28 7.93521155e-10] [-7.93521155e-10 -2.47817223e-28 -7.93521155e-10] [ 7.93521155e-10 7.93521155e-10 2.47842248e-28] [-7.93521155e-10 7.93521155e-10 2.47829735e-28] [ 7.93521155e-10 -7.93521155e-10 -2.47792197e-28] [-7.93521155e-10 -7.93521155e-10 -2.47804710e-28] [-3.29179521e-42 7.93521155e-10 7.93521155e-10] [ 2.27660750e-42 -7.93521155e-10 7.93521155e-10] [-2.27660750e-42 7.93521155e-10 -7.93521155e-10] [ 3.29179521e-42 -7.93521155e-10 -7.93521155e-10] [ 7.93521155e-10 2.47829735e-28 7.93521155e-10] [ 7.93521155e-10 -2.47829735e-28 -7.93521155e-10] [-7.93521155e-10 2.47829735e-28 7.93521155e-10] [-7.93521155e-10 -2.47829735e-28 -7.93521155e-10] [ 7.93521155e-10 7.93521155e-10 2.47829735e-28] [-7.93521155e-10 7.93521155e-10 2.47829735e-28] [ 7.93521155e-10 -7.93521155e-10 -2.47829735e-28] [-7.93521155e-10 -7.93521155e-10 -2.47829735e-28] [-3.29179521e-42 7.93521155e-10 7.93521155e-10] [ 2.27660750e-42 -7.93521155e-10 7.93521155e-10] [ 6.25633454e-33 7.93521155e-10 -7.93521155e-10] [ 1.25126691e-32 -7.93521155e-10 -7.93521155e-10] [ 7.93521155e-10 2.47817223e-28 7.93521155e-10] [ 7.93521155e-10 -2.47829735e-28 -7.93521155e-10] [-7.93521155e-10 2.47817223e-28 7.93521155e-10] [-7.93521155e-10 -2.47829735e-28 -7.93521155e-10] [ 7.93521155e-10 7.93521155e-10 2.47829735e-28] [-7.93521155e-10 7.93521155e-10 2.47829735e-28] [ 7.93521155e-10 -7.93521155e-10 -2.47829735e-28] [-7.93521155e-10 -7.93521155e-10 -2.47829735e-28] [-1.25126691e-32 7.93521155e-10 7.93521155e-10] [ 2.27660750e-42 -7.93521155e-10 7.93521155e-10] [ 3.75380073e-32 7.93521155e-10 -7.93521155e-10] [-1.25126691e-32 -7.93521155e-10 -7.93521155e-10] [ 7.93521155e-10 2.47829735e-28 7.93521155e-10] [ 7.93521155e-10 -2.47829735e-28 -7.93521155e-10] [-7.93521155e-10 2.47829735e-28 7.93521155e-10] [-7.93521155e-10 -2.47829735e-28 -7.93521155e-10] [ 7.93521155e-10 7.93521155e-10 2.47792197e-28] [-7.93521155e-10 7.93521155e-10 2.47829735e-28] [ 7.93521155e-10 -7.93521155e-10 -2.47842248e-28] [-7.93521155e-10 -7.93521155e-10 -2.47817223e-28]] stress = [-1.45672172e-11 -1.45672172e-11 -1.45672172e-11 5.95409429e-29 4.15306734e-35 -1.36348762e-52] energy per atom = -7.638248028358994 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0