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 02:42:54 -290.986400 22.602923 BFGS: 1 02:42:55 -296.723975 22.466105 BFGS: 2 02:42:56 -300.999887 22.355011 BFGS: 3 02:42:57 -304.870604 22.252062 BFGS: 4 02:42:58 -308.549553 22.153089 BFGS: 5 02:42:59 -312.113946 22.056578 BFGS: 6 02:43:00 -315.600285 21.961793 BFGS: 7 02:43:01 -319.028775 21.868318 BFGS: 8 02:43:02 -322.411826 21.775887 BFGS: 9 02:43:03 -325.757635 21.684321 BFGS: 10 02:43:04 -329.071903 21.593492 BFGS: 11 02:43:05 -332.358752 21.503301 BFGS: 12 02:43:06 -335.621251 21.413677 BFGS: 13 02:43:06 -338.861733 21.324559 BFGS: 14 02:43:07 -342.082004 21.235903 BFGS: 15 02:43:08 -345.283481 21.147669 BFGS: 16 02:43:09 -348.467288 21.059827 BFGS: 17 02:43:10 -351.634326 20.972353 BFGS: 18 02:43:11 -354.785324 20.885225 BFGS: 19 02:43:12 -357.920873 20.798426 BFGS: 20 02:43:13 -361.041460 20.711942 BFGS: 21 02:43:14 -364.147486 20.625761 BFGS: 22 02:43:15 -367.239285 20.539873 BFGS: 23 02:43:16 -370.317135 20.454269 BFGS: 24 02:43:17 -373.381271 20.368941 BFGS: 25 02:43:18 -376.431892 20.283886 BFGS: 26 02:43:19 -379.469169 20.199096 BFGS: 27 02:43:20 -382.493248 20.114569 BFGS: 28 02:43:21 -385.504256 20.030298 BFGS: 29 02:43:22 -388.502306 19.946283 BFGS: 30 02:43:23 -391.487494 19.862519 BFGS: 31 02:43:24 -394.459908 19.779006 BFGS: 32 02:43:25 -397.419628 19.695740 BFGS: 33 02:43:26 -400.366724 19.612719 BFGS: 34 02:43:27 -403.301261 19.529942 BFGS: 35 02:43:28 -406.223299 19.447407 BFGS: 36 02:43:29 -409.132895 19.365114 BFGS: 37 02:43:30 -412.030100 19.283060 BFGS: 38 02:43:31 -414.914964 19.201246 BFGS: 39 02:43:32 -417.787534 19.119669 BFGS: 40 02:43:33 -420.647855 19.038329 BFGS: 41 02:43:34 -423.495970 18.957225 BFGS: 42 02:43:35 -426.331921 18.876356 BFGS: 43 02:43:36 -429.155748 18.795722 BFGS: 44 02:43:37 -431.967492 18.715321 BFGS: 45 02:43:39 -434.767190 18.635154 BFGS: 46 02:43:40 -437.554880 18.555218 BFGS: 47 02:43:40 -440.330600 18.475514 BFGS: 48 02:43:41 -443.094386 18.396041 BFGS: 49 02:43:42 -445.846276 18.316799 BFGS: 50 02:43:44 -448.586304 18.237786 BFGS: 51 02:43:45 -451.314506 18.159002 BFGS: 52 02:43:46 -454.030918 18.080447 BFGS: 53 02:43:47 -456.735574 18.002120 BFGS: 54 02:43:48 -459.428509 17.924020 BFGS: 55 02:43:49 -462.109758 17.846147 BFGS: 56 02:43:50 -464.779355 17.768500 BFGS: 57 02:43:51 -467.437334 17.691078 BFGS: 58 02:43:52 -470.083729 17.613881 BFGS: 59 02:43:53 -472.718574 17.536909 BFGS: 60 02:43:54 -475.341902 17.460161 BFGS: 61 02:43:56 -477.953748 17.383637 BFGS: 62 02:43:57 -480.554145 17.307335 BFGS: 63 02:43:58 -483.143126 17.231255 BFGS: 64 02:43:59 -485.720724 17.155398 BFGS: 65 02:44:00 -488.286973 17.079761 BFGS: 66 02:44:01 -490.841905 17.004345 BFGS: 67 02:44:02 -493.385554 16.929149 BFGS: 68 02:44:04 -495.917953 16.854173 BFGS: 69 02:44:05 -498.439133 16.779415 BFGS: 70 02:44:06 -500.949129 16.704876 BFGS: 71 02:44:07 -503.447972 16.630555 BFGS: 72 02:44:08 -505.935695 16.556451 BFGS: 73 02:44:09 -508.412331 16.482565 BFGS: 74 02:44:10 -510.877912 16.408894 BFGS: 75 02:44:11 -513.332469 16.335440 BFGS: 76 02:44:12 -515.776037 16.262200 BFGS: 77 02:44:13 -518.208645 16.189175 BFGS: 78 02:44:14 -520.630327 16.116365 BFGS: 79 02:44:15 -523.041115 16.043768 BFGS: 80 02:44:16 -525.441040 15.971385 BFGS: 81 02:44:17 -527.830135 15.899214 BFGS: 82 02:44:18 -530.208430 15.827255 BFGS: 83 02:44:19 -532.575958 15.755508 BFGS: 84 02:44:20 -534.932749 15.683971 BFGS: 85 02:44:21 -537.278837 15.612646 BFGS: 86 02:44:22 -539.614252 15.541530 BFGS: 87 02:44:23 -541.939025 15.470624 BFGS: 88 02:44:24 -544.253188 15.399927 BFGS: 89 02:44:25 -546.556771 15.329438 BFGS: 90 02:44:26 -548.849807 15.259157 BFGS: 91 02:44:27 -551.132325 15.189084 BFGS: 92 02:44:28 -553.404358 15.119217 BFGS: 93 02:44:29 -555.665935 15.049557 BFGS: 94 02:44:30 -557.917088 14.980103 BFGS: 95 02:44:31 -560.157848 14.910854 BFGS: 96 02:44:32 -562.388245 14.841811 BFGS: 97 02:44:33 -564.608309 14.772971 BFGS: 98 02:44:33 -566.818071 14.704336 BFGS: 99 02:44:34 -569.017563 14.635903 BFGS: 100 02:44:35 -571.206813 14.567674 BFGS: 101 02:44:36 -573.385852 14.499647 BFGS: 102 02:44:37 -575.554711 14.431822 BFGS: 103 02:44:38 -577.713419 14.364198 BFGS: 104 02:44:39 -579.862007 14.296775 BFGS: 105 02:44:40 -582.000505 14.229552 BFGS: 106 02:44:41 -584.128943 14.162529 BFGS: 107 02:44:42 -586.247349 14.095706 BFGS: 108 02:44:43 -588.355756 14.029081 BFGS: 109 02:44:44 -590.454191 13.962655 BFGS: 110 02:44:45 -592.542684 13.896426 BFGS: 111 02:44:46 -594.621266 13.830395 BFGS: 112 02:44:47 -596.689965 13.764561 BFGS: 113 02:44:48 -598.748811 13.698923 BFGS: 114 02:44:49 -600.797834 13.633481 BFGS: 115 02:44:50 -602.837062 13.568235 BFGS: 116 02:44:51 -604.866525 13.503183 BFGS: 117 02:44:52 -606.886252 13.438326 BFGS: 118 02:44:53 -608.896272 13.373662 BFGS: 119 02:44:54 -610.896613 13.309192 BFGS: 120 02:44:55 -612.887306 13.244916 BFGS: 121 02:44:56 -614.868378 13.180831 BFGS: 122 02:44:57 -616.839859 13.116939 BFGS: 123 02:44:58 -618.801777 13.053238 BFGS: 124 02:44:59 -620.754160 12.989728 BFGS: 125 02:45:00 -622.697038 12.926409 BFGS: 126 02:45:01 -624.630438 12.863280 BFGS: 127 02:45:02 -626.554390 12.800340 BFGS: 128 02:45:03 -628.468921 12.737590 BFGS: 129 02:45:04 -630.374060 12.675028 BFGS: 130 02:45:05 -632.269835 12.612654 BFGS: 131 02:45:06 -634.156274 12.550468 BFGS: 132 02:45:07 -636.033405 12.488470 BFGS: 133 02:45:08 -637.901256 12.426658 BFGS: 134 02:45:09 -639.759856 12.365032 BFGS: 135 02:45:10 -641.609231 12.303593 BFGS: 136 02:45:11 -643.449410 12.242338 BFGS: 137 02:45:12 -645.280420 12.181269 BFGS: 138 02:45:13 -647.102289 12.120384 BFGS: 139 02:45:14 -648.915045 12.059683 BFGS: 140 02:45:15 -650.718715 11.999165 BFGS: 141 02:45:16 -652.513326 11.938830 BFGS: 142 02:45:17 -654.298906 11.878678 BFGS: 143 02:45:18 -656.075482 11.818708 BFGS: 144 02:45:19 -657.843082 11.758920 BFGS: 145 02:45:20 -659.601733 11.699313 BFGS: 146 02:45:21 -661.351461 11.639886 BFGS: 147 02:45:22 -663.092293 11.580640 BFGS: 148 02:45:23 -664.824257 11.521574 BFGS: 149 02:45:24 -666.547380 11.462687 BFGS: 150 02:45:25 -668.261688 11.403979 BFGS: 151 02:45:26 -669.967209 11.345450 BFGS: 152 02:45:27 -671.663967 11.287098 BFGS: 153 02:45:28 -673.351992 11.228924 BFGS: 154 02:45:29 -675.031308 11.170927 BFGS: 155 02:45:30 -676.701943 11.113108 BFGS: 156 02:45:31 -678.363923 11.055465 BFGS: 157 02:45:32 -680.017276 10.997998 BFGS: 158 02:45:33 -681.662027 10.940708 BFGS: 159 02:45:34 -683.298203 10.883592 BFGS: 160 02:45:35 -684.925831 10.826652 BFGS: 161 02:45:36 -686.544937 10.769886 BFGS: 162 02:45:37 -688.155548 10.713295 BFGS: 163 02:45:38 -689.757691 10.656878 BFGS: 164 02:45:39 -691.351390 10.600633 BFGS: 165 02:45:40 -692.936674 10.544562 BFGS: 166 02:45:41 -694.513567 10.488663 BFGS: 167 02:45:42 -696.082096 10.432936 BFGS: 168 02:45:43 -697.642286 10.377380 BFGS: 169 02:45:44 -699.194165 10.321996 BFGS: 170 02:45:45 -700.737756 10.266781 BFGS: 171 02:45:45 -702.273087 10.211737 BFGS: 172 02:45:46 -703.800182 10.156862 BFGS: 173 02:45:47 -705.319068 10.102155 BFGS: 174 02:45:48 -706.829768 10.047617 BFGS: 175 02:45:49 -708.332309 9.993247 BFGS: 176 02:45:50 -709.826715 9.939043 BFGS: 177 02:45:51 -711.313012 9.885006 BFGS: 178 02:45:52 -712.791224 9.831134 BFGS: 179 02:45:53 -714.261376 9.777429 BFGS: 180 02:45:54 -715.723492 9.723887 BFGS: 181 02:45:55 -717.177597 9.670510 BFGS: 182 02:45:56 -718.623716 9.617296 BFGS: 183 02:45:57 -720.061871 9.564245 BFGS: 184 02:45:58 -721.492088 9.511356 BFGS: 185 02:45:59 -722.914390 9.458628 BFGS: 186 02:46:00 -724.328800 9.406061 BFGS: 187 02:46:01 -725.735343 9.353655 BFGS: 188 02:46:02 -727.134043 9.301408 BFGS: 189 02:46:03 -728.524921 9.249320 BFGS: 190 02:46:04 -729.908002 9.197390 BFGS: 191 02:46:05 -731.283309 9.145619 BFGS: 192 02:46:06 -732.650865 9.094005 BFGS: 193 02:46:07 -734.010692 9.042547 BFGS: 194 02:46:08 -735.362814 8.991246 BFGS: 195 02:46:09 -736.707253 8.940101 BFGS: 196 02:46:10 -738.044033 8.889112 BFGS: 197 02:46:11 -739.373175 8.838278 BFGS: 198 02:46:12 -740.694703 8.787599 BFGS: 199 02:46:13 -742.008639 8.737074 BFGS: 200 02:46:14 -743.315006 8.686705 BFGS: 201 02:46:15 -744.613827 8.636490 BFGS: 202 02:46:16 -745.905125 8.586430 BFGS: 203 02:46:17 -747.188922 8.536525 BFGS: 204 02:46:18 -748.465242 8.486776 BFGS: 205 02:46:19 -749.734108 8.437183 BFGS: 206 02:46:20 -750.995544 8.387746 BFGS: 207 02:46:21 -752.249573 8.338466 BFGS: 208 02:46:22 -753.496221 8.289345 BFGS: 209 02:46:23 -754.735510 8.240384 BFGS: 210 02:46:24 -755.967467 8.191583 BFGS: 211 02:46:25 -757.192116 8.142945 BFGS: 212 02:46:26 -758.409484 8.094471 BFGS: 213 02:46:27 -759.619598 8.046164 BFGS: 214 02:46:28 -760.822483 7.998013 BFGS: 215 02:46:29 -762.018161 7.950007 BFGS: 216 02:46:30 -763.206648 7.902152 BFGS: 217 02:46:31 -764.387969 7.854449 BFGS: 218 02:46:32 -765.562145 7.806896 BFGS: 219 02:46:33 -766.729201 7.759493 BFGS: 220 02:46:34 -767.889158 7.712240 BFGS: 221 02:46:35 -769.042039 7.665136 BFGS: 222 02:46:36 -770.187867 7.618182 BFGS: 223 02:46:37 -771.326665 7.571375 BFGS: 224 02:46:38 -772.458453 7.524717 BFGS: 225 02:46:39 -773.583256 7.478206 BFGS: 226 02:46:40 -774.701094 7.431843 BFGS: 227 02:46:41 -775.811991 7.385627 BFGS: 228 02:46:42 -776.915968 7.339557 BFGS: 229 02:46:43 -778.013048 7.293633 BFGS: 230 02:46:44 -779.103252 7.247855 BFGS: 231 02:46:45 -780.186601 7.202222 BFGS: 232 02:46:46 -781.263119 7.156734 BFGS: 233 02:46:47 -782.332827 7.111391 BFGS: 234 02:46:48 -783.395746 7.066192 BFGS: 235 02:46:49 -784.451898 7.021137 BFGS: 236 02:46:50 -785.501305 6.976225 BFGS: 237 02:46:51 -786.543988 6.931456 BFGS: 238 02:46:52 -787.579968 6.886830 BFGS: 239 02:46:53 -788.609267 6.842346 BFGS: 240 02:46:54 -789.631907 6.798005 BFGS: 241 02:46:55 -790.647908 6.753804 BFGS: 242 02:46:56 -791.657292 6.709745 BFGS: 243 02:46:57 -792.660080 6.665827 BFGS: 244 02:46:58 -793.656293 6.622049 BFGS: 245 02:46:59 -794.645952 6.578412 BFGS: 246 02:46:59 -795.629078 6.534914 BFGS: 247 02:47:00 -796.605692 6.491555 BFGS: 248 02:47:01 -797.575814 6.448336 BFGS: 249 02:47:02 -798.539467 6.405255 BFGS: 250 02:47:03 -799.496670 6.362312 BFGS: 251 02:47:04 -800.447444 6.319507 BFGS: 252 02:47:05 -801.391810 6.276840 BFGS: 253 02:47:06 -802.329788 6.234310 BFGS: 254 02:47:07 -803.261399 6.191917 BFGS: 255 02:47:08 -804.186664 6.149661 BFGS: 256 02:47:09 -805.105602 6.107540 BFGS: 257 02:47:10 -806.018235 6.065555 BFGS: 258 02:47:11 -806.924582 6.023706 BFGS: 259 02:47:12 -807.824664 5.981992 BFGS: 260 02:47:13 -808.718502 5.940412 BFGS: 261 02:47:14 -809.606114 5.898967 BFGS: 262 02:47:15 -810.487522 5.857656 BFGS: 263 02:47:16 -811.362745 5.816478 BFGS: 264 02:47:17 -812.231804 5.775434 BFGS: 265 02:47:18 -813.094718 5.734523 BFGS: 266 02:47:19 -813.951508 5.693744 BFGS: 267 02:47:20 -814.802192 5.653097 BFGS: 268 02:47:21 -815.646792 5.612583 BFGS: 269 02:47:22 -816.485326 5.572200 BFGS: 270 02:47:23 -817.317815 5.531948 BFGS: 271 02:47:24 -818.144278 5.491827 BFGS: 272 02:47:25 -818.964734 5.451837 BFGS: 273 02:47:26 -819.779204 5.411976 BFGS: 274 02:47:27 -820.587706 5.372246 BFGS: 275 02:47:28 -821.390261 5.332645 BFGS: 276 02:47:29 -822.186887 5.293173 BFGS: 277 02:47:30 -822.977604 5.253831 BFGS: 278 02:47:30 -823.762431 5.214616 BFGS: 279 02:47:31 -824.541388 5.175530 BFGS: 280 02:47:32 -825.314493 5.136571 BFGS: 281 02:47:33 -826.081766 5.097740 BFGS: 282 02:47:34 -826.843226 5.059036 BFGS: 283 02:47:35 -827.598892 5.020459 BFGS: 284 02:47:36 -828.348783 4.982008 BFGS: 285 02:47:37 -829.092917 4.943684 BFGS: 286 02:47:38 -829.831314 4.905485 BFGS: 287 02:47:39 -830.563993 4.867412 BFGS: 288 02:47:40 -831.290971 4.829464 BFGS: 289 02:47:41 -832.012269 4.791640 BFGS: 290 02:47:42 -832.727905 4.753942 BFGS: 291 02:47:43 -833.437897 4.716367 BFGS: 292 02:47:44 -834.142264 4.678916 BFGS: 293 02:47:45 -834.841025 4.641588 BFGS: 294 02:47:46 -835.534197 4.604384 BFGS: 295 02:47:47 -836.221801 4.567303 BFGS: 296 02:47:48 -836.903853 4.530344 BFGS: 297 02:47:49 -837.580372 4.493507 BFGS: 298 02:47:50 -838.251376 4.456792 BFGS: 299 02:47:51 -838.916885 4.420199 BFGS: 300 02:47:52 -839.576915 4.383727 BFGS: 301 02:47:53 -840.231486 4.347376 BFGS: 302 02:47:54 -840.880614 4.311145 BFGS: 303 02:47:55 -841.524319 4.275035 BFGS: 304 02:47:56 -842.162618 4.239044 BFGS: 305 02:47:57 -842.795530 4.203174 BFGS: 306 02:47:58 -843.423072 4.167422 BFGS: 307 02:47:59 -844.045261 4.131790 BFGS: 308 02:48:00 -844.662117 4.096276 BFGS: 309 02:48:01 -845.273656 4.060881 BFGS: 310 02:48:02 -845.879897 4.025603 BFGS: 311 02:48:03 -846.480856 3.990443 BFGS: 312 02:48:04 -847.076553 3.955401 BFGS: 313 02:48:05 -847.667003 3.920476 BFGS: 314 02:48:06 -848.252226 3.885668 BFGS: 315 02:48:07 -848.832237 3.850976 BFGS: 316 02:48:08 -849.407056 3.816400 BFGS: 317 02:48:09 -849.976698 3.781940 BFGS: 318 02:48:10 -850.541182 3.747596 BFGS: 319 02:48:11 -851.100525 3.713367 BFGS: 320 02:48:12 -851.654744 3.679253 BFGS: 321 02:48:13 -852.203856 3.645254 BFGS: 322 02:48:14 -852.747879 3.611369 BFGS: 323 02:48:15 -853.286829 3.577598 BFGS: 324 02:48:16 -853.820724 3.543940 BFGS: 325 02:48:17 -854.349581 3.510394 BFGS: 326 02:48:18 -854.873416 3.476959 BFGS: 327 02:48:19 -855.392246 3.443635 BFGS: 328 02:48:20 -855.906087 3.410421 BFGS: 329 02:48:21 -856.414957 3.377314 BFGS: 330 02:48:22 -856.918872 3.344315 BFGS: 331 02:48:23 -857.417847 3.311423 BFGS: 332 02:48:24 -857.911899 3.278637 BFGS: 333 02:48:25 -858.401045 3.245955 BFGS: 334 02:48:26 -858.885299 3.213378 BFGS: 335 02:48:27 -859.364677 3.180903 BFGS: 336 02:48:28 -859.839196 3.148531 BFGS: 337 02:48:29 -860.308870 3.116260 BFGS: 338 02:48:30 -860.773716 3.084091 BFGS: 339 02:48:31 -861.233747 3.052021 BFGS: 340 02:48:32 -861.688980 3.020050 BFGS: 341 02:48:33 -862.139430 2.988179 BFGS: 342 02:48:33 -862.585111 2.956406 BFGS: 343 02:48:34 -863.026038 2.924730 BFGS: 344 02:48:35 -863.462226 2.893152 BFGS: 345 02:48:36 -863.893690 2.861671 BFGS: 346 02:48:37 -864.320444 2.830286 BFGS: 347 02:48:38 -864.742502 2.798998 BFGS: 348 02:48:39 -865.159880 2.767807 BFGS: 349 02:48:40 -865.572592 2.736712 BFGS: 350 02:48:41 -865.980652 2.705715 BFGS: 351 02:48:42 -866.384075 2.674815 BFGS: 352 02:48:43 -866.782875 2.644013 BFGS: 353 02:48:44 -867.177068 2.613310 BFGS: 354 02:48:45 -867.566667 2.582707 BFGS: 355 02:48:46 -867.951687 2.552205 BFGS: 356 02:48:47 -868.332144 2.521805 BFGS: 357 02:48:48 -868.708052 2.491510 BFGS: 358 02:48:49 -869.079428 2.461322 BFGS: 359 02:48:50 -869.446286 2.431243 BFGS: 360 02:48:51 -869.808643 2.401275 BFGS: 361 02:48:52 -870.166515 2.371422 BFGS: 362 02:48:53 -870.519919 2.341687 BFGS: 363 02:48:54 -870.868872 2.312076 BFGS: 364 02:48:55 -871.213392 2.282591 BFGS: 365 02:48:56 -871.553498 2.253238 BFGS: 366 02:48:57 -871.889209 2.224023 BFGS: 367 02:48:58 -872.220544 2.194952 BFGS: 368 02:48:59 -872.547526 2.166032 BFGS: 369 02:49:00 -872.870175 2.137271 BFGS: 370 02:49:01 -873.188515 2.108677 BFGS: 371 02:49:02 -873.502570 2.080260 BFGS: 372 02:49:02 -873.812367 2.052031 BFGS: 373 02:49:03 -874.117932 2.024001 BFGS: 374 02:49:04 -874.419295 1.996182 BFGS: 375 02:49:05 -874.716487 1.968590 BFGS: 376 02:49:06 -875.009541 1.941240 BFGS: 377 02:49:07 -875.298494 1.914150 BFGS: 378 02:49:08 -875.583384 1.887339 BFGS: 379 02:49:09 -875.864154 1.859566 BFGS: 380 02:49:10 -876.140771 1.831855 BFGS: 381 02:49:11 -876.413249 1.804228 BFGS: 382 02:49:12 -876.681601 1.776691 BFGS: 383 02:49:13 -876.945840 1.749246 BFGS: 384 02:49:14 -877.205979 1.721895 BFGS: 385 02:49:15 -877.462032 1.694639 BFGS: 386 02:49:15 -877.714013 1.667478 BFGS: 387 02:49:16 -877.961934 1.640411 BFGS: 388 02:49:17 -878.205810 1.613440 BFGS: 389 02:49:18 -878.445655 1.586564 BFGS: 390 02:49:19 -878.681481 1.559782 BFGS: 391 02:49:20 -878.913303 1.533095 BFGS: 392 02:49:21 -879.141135 1.506503 BFGS: 393 02:49:22 -879.364991 1.480004 BFGS: 394 02:49:23 -879.584883 1.453600 BFGS: 395 02:49:24 -879.800827 1.427289 BFGS: 396 02:49:25 -880.012835 1.401072 BFGS: 397 02:49:26 -880.220921 1.374947 BFGS: 398 02:49:27 -880.425101 1.348916 BFGS: 399 02:49:28 -880.625386 1.322978 BFGS: 400 02:49:29 -880.821790 1.297132 BFGS: 401 02:49:30 -881.014328 1.271379 BFGS: 402 02:49:31 -881.203014 1.245717 BFGS: 403 02:49:31 -881.387860 1.220148 BFGS: 404 02:49:32 -881.568880 1.194670 BFGS: 405 02:49:33 -881.746089 1.169283 BFGS: 406 02:49:34 -881.919499 1.143988 BFGS: 407 02:49:35 -882.089124 1.118783 BFGS: 408 02:49:36 -882.254978 1.093669 BFGS: 409 02:49:37 -882.417074 1.068645 BFGS: 410 02:49:38 -882.575426 1.043712 BFGS: 411 02:49:39 -882.730047 1.018869 BFGS: 412 02:49:40 -882.880950 0.994115 BFGS: 413 02:49:41 -883.028150 0.969451 BFGS: 414 02:49:42 -883.171659 0.944876 BFGS: 415 02:49:43 -883.311490 0.920390 BFGS: 416 02:49:43 -883.447657 0.895993 BFGS: 417 02:49:44 -883.580174 0.871684 BFGS: 418 02:49:45 -883.709052 0.847464 BFGS: 419 02:49:46 -883.834307 0.823332 BFGS: 420 02:49:47 -883.955950 0.799288 BFGS: 421 02:49:48 -884.073995 0.775331 BFGS: 422 02:49:49 -884.188455 0.751462 BFGS: 423 02:49:50 -884.299343 0.727680 BFGS: 424 02:49:51 -884.406672 0.703984 BFGS: 425 02:49:52 -884.510456 0.680376 BFGS: 426 02:49:53 -884.610706 0.656854 BFGS: 427 02:49:54 -884.707436 0.633418 BFGS: 428 02:49:55 -884.800660 0.610068 BFGS: 429 02:49:55 -884.890389 0.586804 BFGS: 430 02:49:56 -884.976636 0.563626 BFGS: 431 02:49:57 -885.059415 0.540533 BFGS: 432 02:49:58 -885.138738 0.517525 BFGS: 433 02:49:59 -885.214618 0.494601 BFGS: 434 02:50:00 -885.287067 0.471760 BFGS: 435 02:50:01 -885.356098 0.449001 BFGS: 436 02:50:02 -885.421723 0.426323 BFGS: 437 02:50:03 -885.483954 0.403724 BFGS: 438 02:50:04 -885.542803 0.381203 BFGS: 439 02:50:05 -885.598281 0.358760 BFGS: 440 02:50:06 -885.650400 0.336393 BFGS: 441 02:50:07 -885.699171 0.314101 BFGS: 442 02:50:07 -885.744607 0.291883 BFGS: 443 02:50:08 -885.786716 0.269738 BFGS: 444 02:50:09 -885.825511 0.247665 BFGS: 445 02:50:10 -885.861003 0.225663 BFGS: 446 02:50:11 -885.893200 0.203730 BFGS: 447 02:50:12 -885.922115 0.181867 BFGS: 448 02:50:13 -885.947758 0.160072 BFGS: 449 02:50:14 -885.970138 0.138345 BFGS: 450 02:50:15 -885.989265 0.116685 BFGS: 451 02:50:16 -886.005149 0.095091 BFGS: 452 02:50:17 -886.017801 0.073563 BFGS: 453 02:50:18 -886.027229 0.052100 BFGS: 454 02:50:19 -886.033444 0.030702 BFGS: 455 02:50:20 -886.036454 0.009368 BFGS: 456 02:50:20 -886.036766 0.001792 BFGS: 457 02:50:21 -886.036767 0.001603 BFGS: 458 02:50:22 -886.036771 0.000682 BFGS: 459 02:50:23 -886.036771 0.000548 BFGS: 460 02:50:24 -886.036771 0.000265 BFGS: 461 02:50:25 -886.036771 0.000204 BFGS: 462 02:50:26 -886.036771 0.000090 BFGS: 463 02:50:27 -886.036771 0.000026 BFGS: 464 02:50:28 -886.036771 0.000002 BFGS: 465 02:50:29 -886.036771 0.000000 BFGS: 466 02:50:30 -886.036771 0.000000 BFGS: 467 02:50:31 -886.036771 0.000000 Minimization converged after 467 steps. Maximum force component: 5.593342348713616e-10 eV/Angstrom Maximum stress component: 1.70428499346903e-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 4.01160132e-34 0.00000000e+00] [2.79704078e-01 0.00000000e+00 8.46920484e-35] [1.00000000e+00 7.20295922e-01 2.37148837e-34] [1.00000000e+00 2.79704078e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 7.20295922e-01] [1.00000000e+00 5.53347286e-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 7.90496123e-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 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 0.00000000e+00] [7.79704078e-01 5.00000000e-01 4.74297674e-35] [5.00000000e-01 2.20295922e-01 3.87343100e-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 0.00000000e+00 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 3.20150930e-34 1.70740931e-01] [8.29259069e-01 6.00777054e-34 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 3.32008372e-34] [8.29259069e-01 8.29259069e-01 7.90496123e-34] [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 3.16198449e-35 6.70740931e-01] [3.29259069e-01 6.32396899e-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 0.00000000e+00] [3.29259069e-01 6.70740931e-01 0.00000000e+00] [6.70740931e-01 3.29259069e-01 3.24103411e-34] [3.29259069e-01 3.29259069e-01 7.74686201e-34]] cellpar = Cell([[12.18177982088513, -9.031067096226445e-32, -4.585679098127575e-32], [-4.534781437078963e-32, 12.18177982088513, -1.321594777156209e-18], [4.4076972213193804e-32, -1.3215947771562983e-18, 12.18177982088513]]) forces = [[ 2.52430322e-11 1.00101353e-31 -9.50242576e-44] [-2.52430322e-11 -1.00101353e-31 -5.00506763e-32] [-9.39695476e-44 2.52430322e-11 -2.63850171e-30] [-1.00101353e-31 -2.52430322e-11 2.63850171e-30] [ 1.00101353e-31 -2.73860306e-30 2.52430322e-11] [-1.00101353e-31 2.63850171e-30 -2.52430322e-11] [ 2.52430322e-11 1.00101353e-31 -9.50242576e-44] [-2.52430322e-11 -1.00101353e-31 -1.00101353e-31] [-9.39695476e-44 2.52430322e-11 -2.63850171e-30] [-1.00101353e-31 -2.52430322e-11 2.63850171e-30] [ 1.00101353e-31 -2.73860306e-30 2.52430322e-11] [-1.00101353e-31 2.63850171e-30 -2.52430322e-11] [ 2.52430322e-11 1.00101353e-31 -9.50242576e-44] [-2.52430322e-11 -1.00101353e-31 -5.00506763e-32] [-9.39695476e-44 2.52430322e-11 -2.63850171e-30] [-1.00101353e-31 -2.52430322e-11 2.63850171e-30] [ 1.00101353e-31 -2.73860306e-30 2.52430322e-11] [-1.00101353e-31 2.63850171e-30 -2.52430322e-11] [ 2.52430322e-11 1.00101353e-31 -9.50242576e-44] [-2.52430322e-11 -1.00101353e-31 -1.00101353e-31] [-9.39695476e-44 2.52430322e-11 -2.63850171e-30] [-1.00101353e-31 -2.52430322e-11 2.63850171e-30] [ 1.00101353e-31 -2.73860306e-30 2.52430322e-11] [-1.00101353e-31 2.63850171e-30 -2.52430322e-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] [-3.43120848e-31 -2.38131734e-31 -8.19579825e-31] [-1.37639360e-31 -1.18870356e-31 1.67669766e-30] [-6.63171461e-31 -6.00505640e-31 5.13019432e-31] [-3.97277243e-31 5.00506763e-32 -6.38146123e-31] [-4.31589328e-32 -5.28660269e-31 -9.66603687e-31] [ 6.00608116e-31 3.87892742e-31 2.10838474e-30] [ 3.91020909e-31 2.31484378e-31 -3.12816727e-31] [ 1.87690036e-31 -7.92990403e-31 3.87892742e-31] [-7.14725781e-11 -7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 -7.14725781e-11 7.14725781e-11] [-7.14725781e-11 7.14725781e-11 7.14725781e-11] [-7.14725781e-11 -7.14725781e-11 7.14725781e-11] [ 7.14725781e-11 7.14725781e-11 7.14725781e-11] [-7.14725781e-11 7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 -7.14725781e-11 -7.14725781e-11] [-7.14725781e-11 -7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 -7.14725781e-11 7.14725781e-11] [-7.14725781e-11 7.14725781e-11 7.14725781e-11] [-7.14725781e-11 -7.14725781e-11 7.14725781e-11] [ 7.14725781e-11 7.14725781e-11 7.14725781e-11] [-7.14725781e-11 7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 -7.14725781e-11 -7.14725781e-11] [-7.14725781e-11 -7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 -7.14725781e-11 7.14725781e-11] [-7.14725781e-11 7.14725781e-11 7.14725781e-11] [-7.14725781e-11 -7.14725781e-11 7.14725781e-11] [ 7.14725781e-11 7.14725781e-11 7.14725781e-11] [-7.14725781e-11 7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 -7.14725781e-11 -7.14725781e-11] [-7.14725781e-11 -7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 -7.14725781e-11 7.14725781e-11] [-7.14725781e-11 7.14725781e-11 7.14725781e-11] [-7.14725781e-11 -7.14725781e-11 7.14725781e-11] [ 7.14725781e-11 7.14725781e-11 7.14725781e-11] [-7.14725781e-11 7.14725781e-11 -7.14725781e-11] [ 7.14725781e-11 -7.14725781e-11 -7.14725781e-11] [-5.00506763e-32 5.59334235e-10 5.59334235e-10] [-5.00506763e-32 -5.59334235e-10 5.59334235e-10] [ 1.00101353e-31 5.59334235e-10 -5.59334235e-10] [ 1.00101353e-31 -5.59334235e-10 -5.59334235e-10] [ 5.59334235e-10 -6.07819733e-29 5.59334235e-10] [ 5.59334235e-10 6.06318213e-29 -5.59334235e-10] [-5.59334235e-10 -6.06318213e-29 5.59334235e-10] [-5.59334235e-10 6.07319226e-29 -5.59334235e-10] [ 5.59334235e-10 5.59334235e-10 -6.07819733e-29] [-5.59334235e-10 5.59334235e-10 -6.06818720e-29] [ 5.59334235e-10 -5.59334235e-10 6.07319226e-29] [-5.59334235e-10 -5.59334235e-10 6.07319226e-29] [-5.00506763e-32 5.59334235e-10 5.59334235e-10] [-5.00506763e-32 -5.59334235e-10 5.59334235e-10] [ 1.00101353e-31 5.59334235e-10 -5.59334235e-10] [ 1.00101353e-31 -5.59334235e-10 -5.59334235e-10] [ 5.59334235e-10 -6.07819733e-29 5.59334235e-10] [ 5.59334235e-10 6.06318213e-29 -5.59334235e-10] [-5.59334235e-10 -6.06318213e-29 5.59334235e-10] [-5.59334235e-10 6.07319226e-29 -5.59334235e-10] [ 5.59334235e-10 5.59334235e-10 -6.07819733e-29] [-5.59334235e-10 5.59334235e-10 -6.07068973e-29] [ 5.59334235e-10 -5.59334235e-10 6.07068973e-29] [-5.59334235e-10 -5.59334235e-10 6.07319226e-29] [-5.00506763e-32 5.59334235e-10 5.59334235e-10] [-5.00506763e-32 -5.59334235e-10 5.59334235e-10] [ 1.00101353e-31 5.59334235e-10 -5.59334235e-10] [ 1.00101353e-31 -5.59334235e-10 -5.59334235e-10] [ 5.59334235e-10 -6.07819733e-29 5.59334235e-10] [ 5.59334235e-10 6.06318213e-29 -5.59334235e-10] [-5.59334235e-10 -6.06318213e-29 5.59334235e-10] [-5.59334235e-10 6.07319226e-29 -5.59334235e-10] [ 5.59334235e-10 5.59334235e-10 -6.07819733e-29] [-5.59334235e-10 5.59334235e-10 -6.06818720e-29] [ 5.59334235e-10 -5.59334235e-10 6.07319226e-29] [-5.59334235e-10 -5.59334235e-10 6.07319226e-29] [-5.00506763e-32 5.59334235e-10 5.59334235e-10] [-5.00506763e-32 -5.59334235e-10 5.59334235e-10] [ 1.00101353e-31 5.59334235e-10 -5.59334235e-10] [ 1.00101353e-31 -5.59334235e-10 -5.59334235e-10] [ 5.59334235e-10 -6.07819733e-29 5.59334235e-10] [ 5.59334235e-10 6.06318213e-29 -5.59334235e-10] [-5.59334235e-10 -6.06318213e-29 5.59334235e-10] [-5.59334235e-10 6.07319226e-29 -5.59334235e-10] [ 5.59334235e-10 5.59334235e-10 -6.07819733e-29] [-5.59334235e-10 5.59334235e-10 -6.07319226e-29] [ 5.59334235e-10 -5.59334235e-10 6.07319226e-29] [-5.59334235e-10 -5.59334235e-10 6.07319226e-29]] stress = [1.70428499e-11 1.70428499e-11 1.70428499e-11 1.12614773e-28 4.15306734e-35 1.37852961e-52] energy per atom = -7.638248028359095 =============================================== ==== 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 02:53:43 -708.311611 10.708121 BFGS: 1 02:53:44 -710.976604 10.618676 BFGS: 2 02:53:45 -713.161462 10.540976 BFGS: 3 02:53:46 -715.145867 10.468306 BFGS: 4 02:53:47 -717.016406 10.398491 BFGS: 5 02:53:48 -718.811016 10.330555 BFGS: 6 02:53:49 -720.549834 10.263981 BFGS: 7 02:53:50 -722.244968 10.198459 BFGS: 8 02:53:51 -723.904363 10.133790 BFGS: 9 02:53:52 -725.533564 10.069836 BFGS: 10 02:53:53 -727.136626 10.006494 BFGS: 11 02:53:54 -728.716612 9.943685 BFGS: 12 02:53:55 -730.275895 9.881349 BFGS: 13 02:53:56 -731.816358 9.819443 BFGS: 14 02:53:57 -733.339523 9.757932 BFGS: 15 02:53:58 -734.846637 9.696790 BFGS: 16 02:53:59 -736.338736 9.635995 BFGS: 17 02:54:00 -737.816685 9.575530 BFGS: 18 02:54:01 -739.281219 9.515380 BFGS: 19 02:54:02 -740.732963 9.455532 BFGS: 20 02:54:03 -742.172451 9.395975 BFGS: 21 02:54:04 -743.600147 9.336700 BFGS: 22 02:54:05 -745.016451 9.277701 BFGS: 23 02:54:06 -746.421715 9.218969 BFGS: 24 02:54:07 -747.816246 9.160499 BFGS: 25 02:54:08 -749.200316 9.102288 BFGS: 26 02:54:09 -750.574166 9.044329 BFGS: 27 02:54:10 -751.938010 8.986622 BFGS: 28 02:54:11 -753.292042 8.929163 BFGS: 29 02:54:12 -754.636436 8.871951 BFGS: 30 02:54:13 -755.971349 8.814985 BFGS: 31 02:54:14 -757.296927 8.758266 BFGS: 32 02:54:15 -758.613302 8.701795 BFGS: 33 02:54:16 -759.920597 8.645573 BFGS: 34 02:54:17 -761.218926 8.589603 BFGS: 35 02:54:18 -762.508398 8.533889 BFGS: 36 02:54:19 -763.789114 8.478436 BFGS: 37 02:54:20 -765.061173 8.423248 BFGS: 38 02:54:21 -766.324667 8.368334 BFGS: 39 02:54:22 -767.579690 8.313701 BFGS: 40 02:54:23 -768.826332 8.259360 BFGS: 41 02:54:24 -770.064651 8.204836 BFGS: 42 02:54:25 -771.294486 8.150405 BFGS: 43 02:54:26 -772.515859 8.096176 BFGS: 44 02:54:27 -773.728835 8.042147 BFGS: 45 02:54:28 -774.933470 7.988313 BFGS: 46 02:54:30 -776.129819 7.934673 BFGS: 47 02:54:31 -777.317932 7.881226 BFGS: 48 02:54:32 -778.497857 7.827971 BFGS: 49 02:54:33 -779.669641 7.774905 BFGS: 50 02:54:34 -780.833328 7.722028 BFGS: 51 02:54:35 -781.988960 7.669339 BFGS: 52 02:54:36 -783.136577 7.616835 BFGS: 53 02:54:37 -784.276220 7.564518 BFGS: 54 02:54:38 -785.407927 7.512385 BFGS: 55 02:54:39 -786.531735 7.460435 BFGS: 56 02:54:40 -787.647680 7.408668 BFGS: 57 02:54:41 -788.755796 7.357083 BFGS: 58 02:54:42 -789.856119 7.305678 BFGS: 59 02:54:43 -790.948681 7.254454 BFGS: 60 02:54:44 -792.033516 7.203409 BFGS: 61 02:54:45 -793.110655 7.152542 BFGS: 62 02:54:46 -794.180129 7.101854 BFGS: 63 02:54:47 -795.241971 7.051343 BFGS: 64 02:54:48 -796.296209 7.001008 BFGS: 65 02:54:49 -797.342875 6.950848 BFGS: 66 02:54:50 -798.381997 6.900865 BFGS: 67 02:54:51 -799.413605 6.851055 BFGS: 68 02:54:52 -800.437727 6.801420 BFGS: 69 02:54:53 -801.454393 6.751957 BFGS: 70 02:54:54 -802.463630 6.702668 BFGS: 71 02:54:55 -803.465465 6.653551 BFGS: 72 02:54:56 -804.459928 6.604605 BFGS: 73 02:54:57 -805.447044 6.555830 BFGS: 74 02:54:58 -806.426841 6.507226 BFGS: 75 02:54:59 -807.399346 6.458791 BFGS: 76 02:55:00 -808.364586 6.410526 BFGS: 77 02:55:01 -809.322586 6.362430 BFGS: 78 02:55:02 -810.273374 6.314501 BFGS: 79 02:55:03 -811.216976 6.266741 BFGS: 80 02:55:04 -812.153417 6.219148 BFGS: 81 02:55:05 -813.082723 6.171722 BFGS: 82 02:55:06 -814.004921 6.124462 BFGS: 83 02:55:07 -814.920035 6.077367 BFGS: 84 02:55:08 -815.828091 6.030438 BFGS: 85 02:55:09 -816.729114 5.983674 BFGS: 86 02:55:10 -817.623130 5.937073 BFGS: 87 02:55:11 -818.510163 5.890637 BFGS: 88 02:55:12 -819.390239 5.844364 BFGS: 89 02:55:13 -820.263382 5.798253 BFGS: 90 02:55:14 -821.129617 5.752305 BFGS: 91 02:55:15 -821.988969 5.706518 BFGS: 92 02:55:16 -822.841462 5.660893 BFGS: 93 02:55:17 -823.687120 5.615429 BFGS: 94 02:55:18 -824.525968 5.570125 BFGS: 95 02:55:19 -825.358031 5.524981 BFGS: 96 02:55:20 -826.183332 5.479996 BFGS: 97 02:55:21 -827.001895 5.435171 BFGS: 98 02:55:22 -827.813745 5.390504 BFGS: 99 02:55:23 -828.618905 5.345995 BFGS: 100 02:55:24 -829.417400 5.301644 BFGS: 101 02:55:25 -830.209252 5.257450 BFGS: 102 02:55:26 -830.994486 5.213412 BFGS: 103 02:55:27 -831.773125 5.169531 BFGS: 104 02:55:28 -832.545193 5.125806 BFGS: 105 02:55:29 -833.310713 5.082236 BFGS: 106 02:55:30 -834.069709 5.038821 BFGS: 107 02:55:31 -834.822203 4.995560 BFGS: 108 02:55:32 -835.568219 4.952454 BFGS: 109 02:55:33 -836.307781 4.909500 BFGS: 110 02:55:34 -837.040911 4.866700 BFGS: 111 02:55:35 -837.767632 4.824053 BFGS: 112 02:55:36 -838.487967 4.781558 BFGS: 113 02:55:37 -839.201939 4.739215 BFGS: 114 02:55:38 -839.909571 4.697023 BFGS: 115 02:55:39 -840.610886 4.654982 BFGS: 116 02:55:40 -841.305906 4.613092 BFGS: 117 02:55:41 -841.994654 4.571352 BFGS: 118 02:55:42 -842.677152 4.529761 BFGS: 119 02:55:43 -843.353423 4.488320 BFGS: 120 02:55:44 -844.023490 4.447027 BFGS: 121 02:55:45 -844.687374 4.405883 BFGS: 122 02:55:46 -845.345097 4.364887 BFGS: 123 02:55:47 -845.996683 4.324038 BFGS: 124 02:55:48 -846.642152 4.283336 BFGS: 125 02:55:49 -847.281528 4.242781 BFGS: 126 02:55:50 -847.914832 4.202372 BFGS: 127 02:55:51 -848.542087 4.162109 BFGS: 128 02:55:52 -849.163313 4.121992 BFGS: 129 02:55:53 -849.778533 4.082019 BFGS: 130 02:55:54 -850.387768 4.042191 BFGS: 131 02:55:55 -850.991041 4.002507 BFGS: 132 02:55:56 -851.588372 3.962967 BFGS: 133 02:55:57 -852.179784 3.923570 BFGS: 134 02:55:58 -852.765298 3.884316 BFGS: 135 02:55:59 -853.344935 3.845203 BFGS: 136 02:56:00 -853.918716 3.806231 BFGS: 137 02:56:01 -854.486663 3.767398 BFGS: 138 02:56:02 -855.048796 3.728702 BFGS: 139 02:56:03 -855.605136 3.690144 BFGS: 140 02:56:04 -856.155705 3.651720 BFGS: 141 02:56:05 -856.700521 3.613431 BFGS: 142 02:56:06 -857.239607 3.575276 BFGS: 143 02:56:07 -857.772981 3.537252 BFGS: 144 02:56:08 -858.300664 3.499360 BFGS: 145 02:56:09 -858.822676 3.461597 BFGS: 146 02:56:10 -859.339036 3.423963 BFGS: 147 02:56:11 -859.849764 3.386456 BFGS: 148 02:56:12 -860.354879 3.349077 BFGS: 149 02:56:13 -860.854400 3.311823 BFGS: 150 02:56:14 -861.348348 3.274695 BFGS: 151 02:56:15 -861.836739 3.237691 BFGS: 152 02:56:16 -862.319594 3.200810 BFGS: 153 02:56:17 -862.796931 3.164052 BFGS: 154 02:56:18 -863.268768 3.127417 BFGS: 155 02:56:19 -863.735125 3.090903 BFGS: 156 02:56:20 -864.196018 3.054512 BFGS: 157 02:56:21 -864.651468 3.018242 BFGS: 158 02:56:22 -865.101491 2.982094 BFGS: 159 02:56:24 -865.546107 2.946068 BFGS: 160 02:56:25 -865.985333 2.910164 BFGS: 161 02:56:26 -866.419189 2.874384 BFGS: 162 02:56:27 -866.847691 2.838728 BFGS: 163 02:56:28 -867.270859 2.803197 BFGS: 164 02:56:29 -867.688712 2.767793 BFGS: 165 02:56:30 -868.101268 2.732519 BFGS: 166 02:56:31 -868.508546 2.697376 BFGS: 167 02:56:32 -868.910565 2.662367 BFGS: 168 02:56:33 -869.307347 2.627495 BFGS: 169 02:56:34 -869.698909 2.592765 BFGS: 170 02:56:35 -870.085274 2.558180 BFGS: 171 02:56:36 -870.466463 2.523745 BFGS: 172 02:56:37 -870.842496 2.489465 BFGS: 173 02:56:38 -871.213398 2.455348 BFGS: 174 02:56:40 -871.579191 2.421399 BFGS: 175 02:56:41 -871.939900 2.387627 BFGS: 176 02:56:42 -872.295551 2.354039 BFGS: 177 02:56:43 -872.646170 2.320647 BFGS: 178 02:56:44 -872.991786 2.287460 BFGS: 179 02:56:45 -873.332429 2.254490 BFGS: 180 02:56:46 -873.668130 2.221751 BFGS: 181 02:56:47 -873.998923 2.189257 BFGS: 182 02:56:48 -874.324844 2.157024 BFGS: 183 02:56:49 -874.645931 2.125070 BFGS: 184 02:56:50 -874.962226 2.093415 BFGS: 185 02:56:51 -875.273773 2.062081 BFGS: 186 02:56:52 -875.580587 2.030326 BFGS: 187 02:56:53 -875.882571 1.998125 BFGS: 188 02:56:54 -876.179746 1.966037 BFGS: 189 02:56:55 -876.472126 1.934066 BFGS: 190 02:56:56 -876.759730 1.902213 BFGS: 191 02:56:57 -877.042572 1.870478 BFGS: 192 02:56:58 -877.320671 1.838862 BFGS: 193 02:56:59 -877.594044 1.807365 BFGS: 194 02:57:00 -877.862708 1.775987 BFGS: 195 02:57:01 -878.126681 1.744727 BFGS: 196 02:57:02 -878.385979 1.713586 BFGS: 197 02:57:03 -878.640621 1.682564 BFGS: 198 02:57:04 -878.890624 1.651659 BFGS: 199 02:57:05 -879.136004 1.620872 BFGS: 200 02:57:06 -879.376780 1.590203 BFGS: 201 02:57:06 -879.612969 1.559651 BFGS: 202 02:57:07 -879.844587 1.529215 BFGS: 203 02:57:08 -880.071654 1.498896 BFGS: 204 02:57:09 -880.294184 1.468694 BFGS: 205 02:57:10 -880.512197 1.438607 BFGS: 206 02:57:11 -880.725708 1.408636 BFGS: 207 02:57:12 -880.934736 1.378781 BFGS: 208 02:57:13 -881.139297 1.349040 BFGS: 209 02:57:14 -881.339408 1.319414 BFGS: 210 02:57:15 -881.535087 1.289903 BFGS: 211 02:57:16 -881.726350 1.260506 BFGS: 212 02:57:17 -881.913214 1.231223 BFGS: 213 02:57:18 -882.095697 1.202053 BFGS: 214 02:57:19 -882.273815 1.172996 BFGS: 215 02:57:20 -882.447585 1.144053 BFGS: 216 02:57:21 -882.617023 1.115221 BFGS: 217 02:57:22 -882.782148 1.086503 BFGS: 218 02:57:23 -882.942974 1.057896 BFGS: 219 02:57:24 -883.099520 1.029400 BFGS: 220 02:57:25 -883.251802 1.001016 BFGS: 221 02:57:26 -883.399836 0.972744 BFGS: 222 02:57:27 -883.543638 0.944582 BFGS: 223 02:57:28 -883.683226 0.916530 BFGS: 224 02:57:29 -883.818616 0.888588 BFGS: 225 02:57:30 -883.949824 0.860756 BFGS: 226 02:57:31 -884.076867 0.833034 BFGS: 227 02:57:32 -884.199761 0.805421 BFGS: 228 02:57:33 -884.318522 0.777917 BFGS: 229 02:57:34 -884.433166 0.750521 BFGS: 230 02:57:35 -884.543711 0.723234 BFGS: 231 02:57:36 -884.650171 0.696055 BFGS: 232 02:57:37 -884.752563 0.668983 BFGS: 233 02:57:38 -884.850904 0.642019 BFGS: 234 02:57:39 -884.945208 0.615162 BFGS: 235 02:57:40 -885.035493 0.588411 BFGS: 236 02:57:41 -885.121774 0.561768 BFGS: 237 02:57:42 -885.204067 0.535229 BFGS: 238 02:57:43 -885.282387 0.508796 BFGS: 239 02:57:44 -885.356751 0.482464 BFGS: 240 02:57:45 -885.427172 0.456234 BFGS: 241 02:57:46 -885.493668 0.430104 BFGS: 242 02:57:47 -885.556251 0.404072 BFGS: 243 02:57:48 -885.614937 0.378137 BFGS: 244 02:57:49 -885.669740 0.352297 BFGS: 245 02:57:50 -885.720674 0.326551 BFGS: 246 02:57:51 -885.767753 0.300898 BFGS: 247 02:57:52 -885.810990 0.275335 BFGS: 248 02:57:53 -885.850399 0.249862 BFGS: 249 02:57:53 -885.885994 0.224478 BFGS: 250 02:57:54 -885.917786 0.199181 BFGS: 251 02:57:55 -885.945789 0.173970 BFGS: 252 02:57:56 -885.970016 0.148843 BFGS: 253 02:57:57 -885.990479 0.123801 BFGS: 254 02:57:58 -886.007190 0.098842 BFGS: 255 02:57:59 -886.020162 0.073965 BFGS: 256 02:58:00 -886.029406 0.049170 BFGS: 257 02:58:01 -886.034935 0.024455 BFGS: 258 02:58:02 -886.036759 0.002958 BFGS: 259 02:58:03 -886.036761 0.002736 BFGS: 260 02:58:04 -886.036771 0.000451 BFGS: 261 02:58:05 -886.036771 0.000313 BFGS: 262 02:58:06 -886.036771 0.000186 BFGS: 263 02:58:07 -886.036771 0.000082 BFGS: 264 02:58:08 -886.036771 0.000065 BFGS: 265 02:58:09 -886.036771 0.000051 BFGS: 266 02:58:10 -886.036771 0.000029 BFGS: 267 02:58:12 -886.036771 0.000008 BFGS: 268 02:58:13 -886.036771 0.000002 BFGS: 269 02:58:14 -886.036771 0.000000 BFGS: 270 02:58:15 -886.036771 0.000000 BFGS: 271 02:58:16 -886.036771 0.000000 Minimization converged after 271 steps. Maximum force component: 7.935368173834752e-10 eV/Angstrom Maximum stress component: 1.456794874528673e-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 5.00390298e-34 1.34977806e-34] [2.79704078e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.20295922e-01 0.00000000e+00] [1.00000000e+00 2.79704078e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 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 4.11057984e-34 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 3.16198449e-34 2.20295922e-01] [5.00000000e-01 8.85355658e-34 7.79704078e-01] [2.20295922e-01 5.00000000e-01 0.00000000e+00] [7.79704078e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.20295922e-01 5.84967131e-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 1.49661957e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.79438139e-34 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 8.06306046e-34 1.70740931e-01] [1.70740931e-01 0.00000000e+00 8.29259069e-01] [8.29259069e-01 2.68768682e-34 1.70740931e-01] [8.29259069e-01 0.00000000e+00 8.29259069e-01] [1.70740931e-01 1.70740931e-01 6.48206821e-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 7.58876278e-34 6.70740931e-01] [6.70740931e-01 3.00388527e-34 3.29259069e-01] [3.29259069e-01 2.84578604e-34 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 0.00000000e+00] [3.29259069e-01 6.70740931e-01 0.00000000e+00] [6.70740931e-01 3.29259069e-01 0.00000000e+00] [3.29259069e-01 3.29259069e-01 0.00000000e+00]] cellpar = Cell([[12.181779820795388, -5.036119024280972e-32, 4.490850010881955e-33], [-5.940955607194685e-32, 12.181779820795388, 5.10582883537736e-18], [-4.2737675645230426e-33, 5.105828835377356e-18, 12.181779820795388]]) forces = [[-1.44143771e-10 5.95910612e-43 -5.31390376e-44] [ 1.44143771e-10 -5.95910612e-43 5.31390376e-44] [ 7.02977526e-43 -1.44143771e-10 -6.04159190e-29] [-7.02977526e-43 1.44143771e-10 6.04159190e-29] [ 5.05703585e-44 -6.04159190e-29 -1.44143771e-10] [-5.05703585e-44 6.04159190e-29 1.44143771e-10] [-1.44143771e-10 5.95910612e-43 -5.31390376e-44] [ 1.44143771e-10 -5.95910612e-43 5.31390376e-44] [ 7.02977526e-43 -1.44143771e-10 -6.04159190e-29] [-7.02977526e-43 1.44143771e-10 6.04159190e-29] [ 5.05703585e-44 -6.04159190e-29 -1.44143771e-10] [-5.05703585e-44 6.04159190e-29 1.44143771e-10] [-1.44143771e-10 5.95910612e-43 -5.31390376e-44] [ 1.44143771e-10 -5.95910612e-43 5.31390376e-44] [ 7.02977526e-43 -1.44143771e-10 -6.04159190e-29] [-7.02977526e-43 1.44143771e-10 6.04159190e-29] [ 5.05703585e-44 -6.04159190e-29 -1.44143771e-10] [-5.05703585e-44 6.04159190e-29 1.44143771e-10] [-1.44143771e-10 5.95910612e-43 -5.31390376e-44] [ 1.44143771e-10 -5.95910612e-43 5.31390376e-44] [ 7.02977526e-43 -1.44143771e-10 -6.04159190e-29] [-7.02977526e-43 1.44143771e-10 6.04159190e-29] [ 5.05703585e-44 -6.04159190e-29 -1.44143771e-10] [-5.05703585e-44 6.04159190e-29 1.44143771e-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] [ 7.00709469e-30 -1.50152029e-29 1.32384039e-29] [ 2.75278720e-30 1.57659630e-29 -2.24352157e-29] [ 4.72978891e-30 -5.80587846e-30 -1.98200678e-29] [ 5.40547304e-30 1.01164930e-29 2.74277706e-29] [-1.06107434e-29 -1.26127704e-29 2.54257436e-29] [-4.35440884e-30 4.37943418e-31 -1.72174327e-29] [-1.08109461e-29 2.76529987e-30 -7.00709469e-31] [-1.62414445e-29 -1.78180408e-29 -3.60615123e-29] [ 2.50259378e-10 2.50259378e-10 2.50259378e-10] [-2.50259378e-10 -2.50259378e-10 2.50259378e-10] [-2.50259378e-10 2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 -2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 2.50259378e-10 -2.50259378e-10] [-2.50259378e-10 -2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 -2.50259378e-10 2.50259378e-10] [-2.50259378e-10 2.50259378e-10 2.50259378e-10] [ 2.50259378e-10 2.50259378e-10 2.50259378e-10] [-2.50259378e-10 -2.50259378e-10 2.50259378e-10] [-2.50259378e-10 2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 -2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 2.50259378e-10 -2.50259378e-10] [-2.50259378e-10 -2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 -2.50259378e-10 2.50259378e-10] [-2.50259378e-10 2.50259378e-10 2.50259378e-10] [ 2.50259378e-10 2.50259378e-10 2.50259378e-10] [-2.50259378e-10 -2.50259378e-10 2.50259378e-10] [-2.50259378e-10 2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 -2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 2.50259378e-10 -2.50259378e-10] [-2.50259378e-10 -2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 -2.50259378e-10 2.50259378e-10] [-2.50259378e-10 2.50259378e-10 2.50259378e-10] [ 2.50259378e-10 2.50259378e-10 2.50259378e-10] [-2.50259378e-10 -2.50259378e-10 2.50259378e-10] [-2.50259378e-10 2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 -2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 2.50259378e-10 -2.50259378e-10] [-2.50259378e-10 -2.50259378e-10 -2.50259378e-10] [ 2.50259378e-10 -2.50259378e-10 2.50259378e-10] [-2.50259378e-10 2.50259378e-10 2.50259378e-10] [-4.14841367e-42 7.93536817e-10 7.93536817e-10] [ 3.59161623e-42 -7.93536817e-10 7.93536817e-10] [-3.59161623e-42 7.93536817e-10 -7.93536817e-10] [ 4.14841367e-42 -7.93536817e-10 -7.93536817e-10] [ 7.93536817e-10 3.32600262e-28 7.93536817e-10] [ 7.93536817e-10 -3.32600262e-28 -7.93536817e-10] [-7.93536817e-10 3.32600262e-28 7.93536817e-10] [-7.93536817e-10 -3.32600262e-28 -7.93536817e-10] [ 7.93536817e-10 7.93536817e-10 3.32600262e-28] [-7.93536817e-10 7.93536817e-10 3.32600262e-28] [ 7.93536817e-10 -7.93536817e-10 -3.32600262e-28] [-7.93536817e-10 -7.93536817e-10 -3.32600262e-28] [-4.14841367e-42 7.93536817e-10 7.93536817e-10] [ 3.59161623e-42 -7.93536817e-10 7.93536817e-10] [-3.59161623e-42 7.93536817e-10 -7.93536817e-10] [ 4.14841367e-42 -7.93536817e-10 -7.93536817e-10] [ 7.93536817e-10 3.32600262e-28 7.93536817e-10] [ 7.93536817e-10 -3.32600262e-28 -7.93536817e-10] [-7.93536817e-10 3.32600262e-28 7.93536817e-10] [-7.93536817e-10 -3.32600262e-28 -7.93536817e-10] [ 7.93536817e-10 7.93536817e-10 3.32600262e-28] [-7.93536817e-10 7.93536817e-10 3.32600262e-28] [ 7.93536817e-10 -7.93536817e-10 -3.32600262e-28] [-7.93536817e-10 -7.93536817e-10 -3.32600262e-28] [-4.14841367e-42 7.93536817e-10 7.93536817e-10] [ 3.59161623e-42 -7.93536817e-10 7.93536817e-10] [-3.59161623e-42 7.93536817e-10 -7.93536817e-10] [ 4.14841367e-42 -7.93536817e-10 -7.93536817e-10] [ 7.93536817e-10 3.32600262e-28 7.93536817e-10] [ 7.93536817e-10 -3.32600262e-28 -7.93536817e-10] [-7.93536817e-10 3.32600262e-28 7.93536817e-10] [-7.93536817e-10 -3.32600262e-28 -7.93536817e-10] [ 7.93536817e-10 7.93536817e-10 3.32600262e-28] [-7.93536817e-10 7.93536817e-10 3.32600262e-28] [ 7.93536817e-10 -7.93536817e-10 -3.32600262e-28] [-7.93536817e-10 -7.93536817e-10 -3.32600262e-28] [-4.14841367e-42 7.93536817e-10 7.93536817e-10] [ 3.59161623e-42 -7.93536817e-10 7.93536817e-10] [-3.59161623e-42 7.93536817e-10 -7.93536817e-10] [ 4.14841367e-42 -7.93536817e-10 -7.93536817e-10] [ 7.93536817e-10 3.32600262e-28 7.93536817e-10] [ 7.93536817e-10 -3.32600262e-28 -7.93536817e-10] [-7.93536817e-10 3.32600262e-28 7.93536817e-10] [-7.93536817e-10 -3.32600262e-28 -7.93536817e-10] [ 7.93536817e-10 7.93536817e-10 3.32600262e-28] [-7.93536817e-10 7.93536817e-10 3.32600262e-28] [ 7.93536817e-10 -7.93536817e-10 -3.32600262e-28] [-7.93536817e-10 -7.93536817e-10 -3.32600262e-28]] stress = [-1.45679487e-11 -1.45679487e-11 -1.45679487e-11 -1.03467013e-30 -7.82267800e-60 -1.49667435e-59] energy per atom = -7.638248028359 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0