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_001 ==== 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 11:18:36 -290.986400 22.602923 BFGS: 1 11:18:37 -296.723975 22.466105 BFGS: 2 11:18:38 -300.999887 22.355011 BFGS: 3 11:18:39 -304.870604 22.252062 BFGS: 4 11:18:40 -308.549553 22.153089 BFGS: 5 11:18:40 -312.113946 22.056578 BFGS: 6 11:18:41 -315.600285 21.961793 BFGS: 7 11:18:42 -319.028775 21.868318 BFGS: 8 11:18:42 -322.411826 21.775887 BFGS: 9 11:18:43 -325.757635 21.684321 BFGS: 10 11:18:44 -329.071903 21.593492 BFGS: 11 11:18:44 -332.358752 21.503301 BFGS: 12 11:18:45 -335.621251 21.413677 BFGS: 13 11:18:46 -338.861733 21.324559 BFGS: 14 11:18:47 -342.082004 21.235903 BFGS: 15 11:18:47 -345.283481 21.147669 BFGS: 16 11:18:48 -348.467288 21.059827 BFGS: 17 11:18:49 -351.634326 20.972353 BFGS: 18 11:18:50 -354.785324 20.885225 BFGS: 19 11:18:51 -357.920873 20.798426 BFGS: 20 11:18:52 -361.041460 20.711942 BFGS: 21 11:18:53 -364.147486 20.625761 BFGS: 22 11:18:54 -367.239285 20.539873 BFGS: 23 11:18:55 -370.317135 20.454269 BFGS: 24 11:18:55 -373.381271 20.368941 BFGS: 25 11:18:56 -376.431892 20.283886 BFGS: 26 11:18:57 -379.469169 20.199096 BFGS: 27 11:18:57 -382.493248 20.114569 BFGS: 28 11:18:58 -385.504256 20.030298 BFGS: 29 11:18:59 -388.502306 19.946283 BFGS: 30 11:19:00 -391.487494 19.862519 BFGS: 31 11:19:01 -394.459908 19.779006 BFGS: 32 11:19:02 -397.419628 19.695740 BFGS: 33 11:19:03 -400.366724 19.612719 BFGS: 34 11:19:04 -403.301261 19.529942 BFGS: 35 11:19:05 -406.223299 19.447407 BFGS: 36 11:19:05 -409.132895 19.365114 BFGS: 37 11:19:06 -412.030100 19.283060 BFGS: 38 11:19:07 -414.914964 19.201246 BFGS: 39 11:19:08 -417.787534 19.119669 BFGS: 40 11:19:08 -420.647855 19.038329 BFGS: 41 11:19:09 -423.495970 18.957225 BFGS: 42 11:19:10 -426.331921 18.876356 BFGS: 43 11:19:10 -429.155748 18.795722 BFGS: 44 11:19:11 -431.967492 18.715321 BFGS: 45 11:19:12 -434.767190 18.635154 BFGS: 46 11:19:13 -437.554880 18.555218 BFGS: 47 11:19:14 -440.330600 18.475514 BFGS: 48 11:19:14 -443.094386 18.396041 BFGS: 49 11:19:15 -445.846276 18.316799 BFGS: 50 11:19:15 -448.586304 18.237786 BFGS: 51 11:19:16 -451.314506 18.159002 BFGS: 52 11:19:16 -454.030918 18.080447 BFGS: 53 11:19:17 -456.735574 18.002120 BFGS: 54 11:19:17 -459.428509 17.924020 BFGS: 55 11:19:18 -462.109758 17.846147 BFGS: 56 11:19:19 -464.779355 17.768500 BFGS: 57 11:19:20 -467.437334 17.691078 BFGS: 58 11:19:20 -470.083729 17.613881 BFGS: 59 11:19:21 -472.718574 17.536909 BFGS: 60 11:19:21 -475.341902 17.460161 BFGS: 61 11:19:22 -477.953748 17.383637 BFGS: 62 11:19:22 -480.554145 17.307335 BFGS: 63 11:19:23 -483.143126 17.231255 BFGS: 64 11:19:23 -485.720724 17.155398 BFGS: 65 11:19:24 -488.286973 17.079761 BFGS: 66 11:19:24 -490.841905 17.004345 BFGS: 67 11:19:25 -493.385554 16.929149 BFGS: 68 11:19:25 -495.917953 16.854173 BFGS: 69 11:19:26 -498.439133 16.779415 BFGS: 70 11:19:27 -500.949129 16.704876 BFGS: 71 11:19:27 -503.447972 16.630555 BFGS: 72 11:19:28 -505.935695 16.556451 BFGS: 73 11:19:28 -508.412331 16.482565 BFGS: 74 11:19:29 -510.877912 16.408894 BFGS: 75 11:19:29 -513.332469 16.335440 BFGS: 76 11:19:30 -515.776037 16.262200 BFGS: 77 11:19:31 -518.208645 16.189175 BFGS: 78 11:19:31 -520.630327 16.116365 BFGS: 79 11:19:32 -523.041115 16.043768 BFGS: 80 11:19:33 -525.441040 15.971385 BFGS: 81 11:19:33 -527.830135 15.899214 BFGS: 82 11:19:34 -530.208430 15.827255 BFGS: 83 11:19:34 -532.575958 15.755508 BFGS: 84 11:19:34 -534.932749 15.683971 BFGS: 85 11:19:35 -537.278837 15.612646 BFGS: 86 11:19:36 -539.614252 15.541530 BFGS: 87 11:19:37 -541.939025 15.470624 BFGS: 88 11:19:37 -544.253188 15.399927 BFGS: 89 11:19:38 -546.556771 15.329438 BFGS: 90 11:19:39 -548.849807 15.259157 BFGS: 91 11:19:39 -551.132325 15.189084 BFGS: 92 11:19:40 -553.404358 15.119217 BFGS: 93 11:19:41 -555.665935 15.049557 BFGS: 94 11:19:41 -557.917088 14.980103 BFGS: 95 11:19:42 -560.157848 14.910854 BFGS: 96 11:19:43 -562.388245 14.841811 BFGS: 97 11:19:43 -564.608309 14.772971 BFGS: 98 11:19:44 -566.818071 14.704336 BFGS: 99 11:19:45 -569.017563 14.635903 BFGS: 100 11:19:46 -571.206813 14.567674 BFGS: 101 11:19:47 -573.385852 14.499647 BFGS: 102 11:19:48 -575.554711 14.431822 BFGS: 103 11:19:49 -577.713419 14.364198 BFGS: 104 11:19:49 -579.862007 14.296775 BFGS: 105 11:19:50 -582.000505 14.229552 BFGS: 106 11:19:51 -584.128943 14.162529 BFGS: 107 11:19:52 -586.247349 14.095706 BFGS: 108 11:19:53 -588.355756 14.029081 BFGS: 109 11:19:54 -590.454191 13.962655 BFGS: 110 11:19:55 -592.542684 13.896426 BFGS: 111 11:19:55 -594.621266 13.830395 BFGS: 112 11:19:56 -596.689965 13.764561 BFGS: 113 11:19:57 -598.748811 13.698923 BFGS: 114 11:19:57 -600.797834 13.633481 BFGS: 115 11:19:58 -602.837062 13.568235 BFGS: 116 11:19:59 -604.866525 13.503183 BFGS: 117 11:20:00 -606.886252 13.438326 BFGS: 118 11:20:00 -608.896272 13.373662 BFGS: 119 11:20:01 -610.896613 13.309192 BFGS: 120 11:20:02 -612.887306 13.244916 BFGS: 121 11:20:02 -614.868378 13.180831 BFGS: 122 11:20:03 -616.839859 13.116939 BFGS: 123 11:20:03 -618.801777 13.053238 BFGS: 124 11:20:04 -620.754160 12.989728 BFGS: 125 11:20:04 -622.697038 12.926409 BFGS: 126 11:20:05 -624.630438 12.863280 BFGS: 127 11:20:05 -626.554390 12.800340 BFGS: 128 11:20:06 -628.468921 12.737590 BFGS: 129 11:20:07 -630.374060 12.675028 BFGS: 130 11:20:08 -632.269835 12.612654 BFGS: 131 11:20:09 -634.156274 12.550468 BFGS: 132 11:20:10 -636.033405 12.488470 BFGS: 133 11:20:11 -637.901256 12.426658 BFGS: 134 11:20:12 -639.759856 12.365032 BFGS: 135 11:20:13 -641.609231 12.303593 BFGS: 136 11:20:13 -643.449410 12.242338 BFGS: 137 11:20:14 -645.280420 12.181269 BFGS: 138 11:20:14 -647.102289 12.120384 BFGS: 139 11:20:15 -648.915045 12.059683 BFGS: 140 11:20:15 -650.718715 11.999165 BFGS: 141 11:20:15 -652.513326 11.938830 BFGS: 142 11:20:16 -654.298906 11.878678 BFGS: 143 11:20:16 -656.075482 11.818708 BFGS: 144 11:20:17 -657.843082 11.758920 BFGS: 145 11:20:17 -659.601733 11.699313 BFGS: 146 11:20:17 -661.351461 11.639886 BFGS: 147 11:20:17 -663.092293 11.580640 BFGS: 148 11:20:18 -664.824257 11.521574 BFGS: 149 11:20:18 -666.547380 11.462687 BFGS: 150 11:20:18 -668.261688 11.403979 BFGS: 151 11:20:19 -669.967209 11.345450 BFGS: 152 11:20:19 -671.663967 11.287098 BFGS: 153 11:20:20 -673.351992 11.228924 BFGS: 154 11:20:20 -675.031308 11.170927 BFGS: 155 11:20:21 -676.701943 11.113108 BFGS: 156 11:20:22 -678.363923 11.055465 BFGS: 157 11:20:22 -680.017276 10.997998 BFGS: 158 11:20:23 -681.662027 10.940708 BFGS: 159 11:20:24 -683.298203 10.883592 BFGS: 160 11:20:24 -684.925831 10.826652 BFGS: 161 11:20:25 -686.544937 10.769886 BFGS: 162 11:20:25 -688.155548 10.713295 BFGS: 163 11:20:26 -689.757691 10.656878 BFGS: 164 11:20:27 -691.351390 10.600633 BFGS: 165 11:20:28 -692.936674 10.544562 BFGS: 166 11:20:28 -694.513567 10.488663 BFGS: 167 11:20:28 -696.082096 10.432936 BFGS: 168 11:20:29 -697.642286 10.377380 BFGS: 169 11:20:29 -699.194165 10.321996 BFGS: 170 11:20:29 -700.737756 10.266781 BFGS: 171 11:20:29 -702.273087 10.211737 BFGS: 172 11:20:29 -703.800182 10.156862 BFGS: 173 11:20:30 -705.319068 10.102155 BFGS: 174 11:20:30 -706.829768 10.047617 BFGS: 175 11:20:30 -708.332309 9.993247 BFGS: 176 11:20:30 -709.826715 9.939043 BFGS: 177 11:20:31 -711.313012 9.885006 BFGS: 178 11:20:31 -712.791224 9.831134 BFGS: 179 11:20:31 -714.261376 9.777429 BFGS: 180 11:20:31 -715.723492 9.723887 BFGS: 181 11:20:32 -717.177597 9.670510 BFGS: 182 11:20:32 -718.623716 9.617296 BFGS: 183 11:20:32 -720.061871 9.564245 BFGS: 184 11:20:33 -721.492088 9.511356 BFGS: 185 11:20:33 -722.914390 9.458628 BFGS: 186 11:20:33 -724.328800 9.406061 BFGS: 187 11:20:34 -725.735343 9.353655 BFGS: 188 11:20:34 -727.134043 9.301408 BFGS: 189 11:20:35 -728.524921 9.249320 BFGS: 190 11:20:36 -729.908002 9.197390 BFGS: 191 11:20:36 -731.283309 9.145619 BFGS: 192 11:20:37 -732.650865 9.094005 BFGS: 193 11:20:37 -734.010692 9.042547 BFGS: 194 11:20:37 -735.362814 8.991246 BFGS: 195 11:20:37 -736.707253 8.940101 BFGS: 196 11:20:38 -738.044033 8.889112 BFGS: 197 11:20:38 -739.373175 8.838278 BFGS: 198 11:20:38 -740.694703 8.787599 BFGS: 199 11:20:38 -742.008639 8.737074 BFGS: 200 11:20:39 -743.315006 8.686705 BFGS: 201 11:20:39 -744.613827 8.636490 BFGS: 202 11:20:39 -745.905125 8.586430 BFGS: 203 11:20:39 -747.188922 8.536525 BFGS: 204 11:20:40 -748.465242 8.486776 BFGS: 205 11:20:40 -749.734108 8.437183 BFGS: 206 11:20:40 -750.995544 8.387746 BFGS: 207 11:20:40 -752.249573 8.338466 BFGS: 208 11:20:41 -753.496221 8.289345 BFGS: 209 11:20:41 -754.735510 8.240384 BFGS: 210 11:20:41 -755.967467 8.191583 BFGS: 211 11:20:41 -757.192116 8.142945 BFGS: 212 11:20:41 -758.409484 8.094471 BFGS: 213 11:20:42 -759.619598 8.046164 BFGS: 214 11:20:42 -760.822483 7.998013 BFGS: 215 11:20:42 -762.018161 7.950007 BFGS: 216 11:20:42 -763.206648 7.902152 BFGS: 217 11:20:43 -764.387969 7.854449 BFGS: 218 11:20:43 -765.562145 7.806896 BFGS: 219 11:20:44 -766.729201 7.759493 BFGS: 220 11:20:44 -767.889158 7.712240 BFGS: 221 11:20:44 -769.042039 7.665136 BFGS: 222 11:20:44 -770.187867 7.618182 BFGS: 223 11:20:45 -771.326665 7.571375 BFGS: 224 11:20:45 -772.458453 7.524717 BFGS: 225 11:20:46 -773.583256 7.478206 BFGS: 226 11:20:46 -774.701094 7.431843 BFGS: 227 11:20:47 -775.811991 7.385627 BFGS: 228 11:20:47 -776.915968 7.339557 BFGS: 229 11:20:48 -778.013048 7.293633 BFGS: 230 11:20:48 -779.103252 7.247855 BFGS: 231 11:20:49 -780.186601 7.202222 BFGS: 232 11:20:49 -781.263119 7.156734 BFGS: 233 11:20:50 -782.332827 7.111391 BFGS: 234 11:20:50 -783.395746 7.066192 BFGS: 235 11:20:51 -784.451898 7.021137 BFGS: 236 11:20:52 -785.501305 6.976225 BFGS: 237 11:20:52 -786.543988 6.931456 BFGS: 238 11:20:52 -787.579968 6.886830 BFGS: 239 11:20:53 -788.609267 6.842346 BFGS: 240 11:20:53 -789.631907 6.798005 BFGS: 241 11:20:54 -790.647908 6.753804 BFGS: 242 11:20:54 -791.657292 6.709745 BFGS: 243 11:20:55 -792.660080 6.665827 BFGS: 244 11:20:55 -793.656293 6.622049 BFGS: 245 11:20:55 -794.645952 6.578412 BFGS: 246 11:20:56 -795.629078 6.534914 BFGS: 247 11:20:56 -796.605692 6.491555 BFGS: 248 11:20:57 -797.575814 6.448336 BFGS: 249 11:20:57 -798.539467 6.405255 BFGS: 250 11:20:58 -799.496670 6.362312 BFGS: 251 11:20:58 -800.447444 6.319507 BFGS: 252 11:20:58 -801.391810 6.276840 BFGS: 253 11:20:58 -802.329788 6.234310 BFGS: 254 11:20:58 -803.261399 6.191917 BFGS: 255 11:20:59 -804.186664 6.149661 BFGS: 256 11:20:59 -805.105602 6.107540 BFGS: 257 11:21:00 -806.018235 6.065555 BFGS: 258 11:21:00 -806.924582 6.023706 BFGS: 259 11:21:01 -807.824664 5.981992 BFGS: 260 11:21:02 -808.718502 5.940412 BFGS: 261 11:21:02 -809.606114 5.898967 BFGS: 262 11:21:02 -810.487522 5.857656 BFGS: 263 11:21:03 -811.362745 5.816478 BFGS: 264 11:21:03 -812.231804 5.775434 BFGS: 265 11:21:04 -813.094718 5.734523 BFGS: 266 11:21:04 -813.951508 5.693744 BFGS: 267 11:21:05 -814.802192 5.653097 BFGS: 268 11:21:05 -815.646792 5.612583 BFGS: 269 11:21:05 -816.485326 5.572200 BFGS: 270 11:21:06 -817.317815 5.531948 BFGS: 271 11:21:06 -818.144278 5.491827 BFGS: 272 11:21:07 -818.964734 5.451837 BFGS: 273 11:21:07 -819.779204 5.411976 BFGS: 274 11:21:07 -820.587706 5.372246 BFGS: 275 11:21:08 -821.390261 5.332645 BFGS: 276 11:21:09 -822.186887 5.293173 BFGS: 277 11:21:09 -822.977604 5.253831 BFGS: 278 11:21:09 -823.762431 5.214616 BFGS: 279 11:21:10 -824.541388 5.175530 BFGS: 280 11:21:10 -825.314493 5.136571 BFGS: 281 11:21:10 -826.081766 5.097740 BFGS: 282 11:21:11 -826.843226 5.059036 BFGS: 283 11:21:11 -827.598892 5.020459 BFGS: 284 11:21:11 -828.348783 4.982008 BFGS: 285 11:21:12 -829.092917 4.943684 BFGS: 286 11:21:12 -829.831314 4.905485 BFGS: 287 11:21:13 -830.563993 4.867412 BFGS: 288 11:21:13 -831.290971 4.829464 BFGS: 289 11:21:13 -832.012269 4.791640 BFGS: 290 11:21:14 -832.727905 4.753942 BFGS: 291 11:21:14 -833.437897 4.716367 BFGS: 292 11:21:14 -834.142264 4.678916 BFGS: 293 11:21:14 -834.841025 4.641588 BFGS: 294 11:21:14 -835.534197 4.604384 BFGS: 295 11:21:15 -836.221801 4.567303 BFGS: 296 11:21:15 -836.903853 4.530344 BFGS: 297 11:21:15 -837.580372 4.493507 BFGS: 298 11:21:15 -838.251376 4.456792 BFGS: 299 11:21:15 -838.916885 4.420199 BFGS: 300 11:21:15 -839.576915 4.383727 BFGS: 301 11:21:15 -840.231486 4.347376 BFGS: 302 11:21:15 -840.880614 4.311145 BFGS: 303 11:21:16 -841.524319 4.275035 BFGS: 304 11:21:16 -842.162618 4.239044 BFGS: 305 11:21:16 -842.795530 4.203174 BFGS: 306 11:21:16 -843.423072 4.167422 BFGS: 307 11:21:16 -844.045261 4.131790 BFGS: 308 11:21:16 -844.662117 4.096276 BFGS: 309 11:21:16 -845.273656 4.060881 BFGS: 310 11:21:16 -845.879897 4.025603 BFGS: 311 11:21:16 -846.480856 3.990443 BFGS: 312 11:21:17 -847.076553 3.955401 BFGS: 313 11:21:17 -847.667003 3.920476 BFGS: 314 11:21:17 -848.252226 3.885668 BFGS: 315 11:21:17 -848.832237 3.850976 BFGS: 316 11:21:17 -849.407056 3.816400 BFGS: 317 11:21:17 -849.976698 3.781940 BFGS: 318 11:21:17 -850.541182 3.747596 BFGS: 319 11:21:17 -851.100525 3.713367 BFGS: 320 11:21:18 -851.654744 3.679253 BFGS: 321 11:21:18 -852.203856 3.645254 BFGS: 322 11:21:18 -852.747879 3.611369 BFGS: 323 11:21:18 -853.286829 3.577598 BFGS: 324 11:21:18 -853.820724 3.543940 BFGS: 325 11:21:18 -854.349581 3.510394 BFGS: 326 11:21:18 -854.873416 3.476959 BFGS: 327 11:21:18 -855.392246 3.443635 BFGS: 328 11:21:18 -855.906087 3.410421 BFGS: 329 11:21:19 -856.414957 3.377314 BFGS: 330 11:21:19 -856.918872 3.344315 BFGS: 331 11:21:19 -857.417847 3.311423 BFGS: 332 11:21:19 -857.911899 3.278637 BFGS: 333 11:21:19 -858.401045 3.245955 BFGS: 334 11:21:19 -858.885299 3.213378 BFGS: 335 11:21:19 -859.364677 3.180903 BFGS: 336 11:21:19 -859.839196 3.148531 BFGS: 337 11:21:19 -860.308870 3.116260 BFGS: 338 11:21:20 -860.773716 3.084091 BFGS: 339 11:21:20 -861.233747 3.052021 BFGS: 340 11:21:20 -861.688980 3.020050 BFGS: 341 11:21:20 -862.139430 2.988179 BFGS: 342 11:21:20 -862.585111 2.956406 BFGS: 343 11:21:20 -863.026038 2.924730 BFGS: 344 11:21:20 -863.462226 2.893152 BFGS: 345 11:21:20 -863.893690 2.861671 BFGS: 346 11:21:20 -864.320444 2.830286 BFGS: 347 11:21:21 -864.742502 2.798998 BFGS: 348 11:21:21 -865.159880 2.767807 BFGS: 349 11:21:21 -865.572592 2.736712 BFGS: 350 11:21:21 -865.980652 2.705715 BFGS: 351 11:21:21 -866.384075 2.674815 BFGS: 352 11:21:21 -866.782875 2.644013 BFGS: 353 11:21:21 -867.177068 2.613310 BFGS: 354 11:21:21 -867.566667 2.582707 BFGS: 355 11:21:21 -867.951687 2.552205 BFGS: 356 11:21:22 -868.332144 2.521805 BFGS: 357 11:21:22 -868.708052 2.491510 BFGS: 358 11:21:22 -869.079428 2.461322 BFGS: 359 11:21:22 -869.446286 2.431243 BFGS: 360 11:21:22 -869.808643 2.401275 BFGS: 361 11:21:22 -870.166515 2.371422 BFGS: 362 11:21:22 -870.519919 2.341687 BFGS: 363 11:21:22 -870.868872 2.312076 BFGS: 364 11:21:22 -871.213392 2.282591 BFGS: 365 11:21:23 -871.553498 2.253238 BFGS: 366 11:21:23 -871.889209 2.224023 BFGS: 367 11:21:23 -872.220544 2.194952 BFGS: 368 11:21:23 -872.547526 2.166032 BFGS: 369 11:21:23 -872.870175 2.137271 BFGS: 370 11:21:23 -873.188515 2.108677 BFGS: 371 11:21:23 -873.502570 2.080260 BFGS: 372 11:21:23 -873.812367 2.052031 BFGS: 373 11:21:23 -874.117932 2.024001 BFGS: 374 11:21:24 -874.419295 1.996182 BFGS: 375 11:21:24 -874.716487 1.968590 BFGS: 376 11:21:24 -875.009541 1.941240 BFGS: 377 11:21:24 -875.298494 1.914150 BFGS: 378 11:21:24 -875.583384 1.887339 BFGS: 379 11:21:24 -875.864154 1.859566 BFGS: 380 11:21:24 -876.140771 1.831855 BFGS: 381 11:21:24 -876.413249 1.804228 BFGS: 382 11:21:24 -876.681601 1.776691 BFGS: 383 11:21:25 -876.945840 1.749246 BFGS: 384 11:21:25 -877.205979 1.721895 BFGS: 385 11:21:25 -877.462032 1.694639 BFGS: 386 11:21:25 -877.714013 1.667478 BFGS: 387 11:21:25 -877.961934 1.640411 BFGS: 388 11:21:25 -878.205810 1.613440 BFGS: 389 11:21:25 -878.445655 1.586564 BFGS: 390 11:21:25 -878.681481 1.559782 BFGS: 391 11:21:25 -878.913303 1.533095 BFGS: 392 11:21:26 -879.141135 1.506503 BFGS: 393 11:21:26 -879.364991 1.480004 BFGS: 394 11:21:26 -879.584883 1.453600 BFGS: 395 11:21:26 -879.800827 1.427289 BFGS: 396 11:21:26 -880.012835 1.401072 BFGS: 397 11:21:26 -880.220921 1.374947 BFGS: 398 11:21:26 -880.425101 1.348916 BFGS: 399 11:21:26 -880.625386 1.322978 BFGS: 400 11:21:26 -880.821790 1.297132 BFGS: 401 11:21:27 -881.014328 1.271379 BFGS: 402 11:21:27 -881.203014 1.245717 BFGS: 403 11:21:27 -881.387860 1.220148 BFGS: 404 11:21:27 -881.568880 1.194670 BFGS: 405 11:21:27 -881.746089 1.169283 BFGS: 406 11:21:27 -881.919499 1.143988 BFGS: 407 11:21:27 -882.089124 1.118783 BFGS: 408 11:21:27 -882.254978 1.093669 BFGS: 409 11:21:27 -882.417074 1.068645 BFGS: 410 11:21:28 -882.575426 1.043712 BFGS: 411 11:21:28 -882.730047 1.018869 BFGS: 412 11:21:28 -882.880950 0.994115 BFGS: 413 11:21:28 -883.028150 0.969451 BFGS: 414 11:21:28 -883.171659 0.944876 BFGS: 415 11:21:28 -883.311490 0.920390 BFGS: 416 11:21:28 -883.447657 0.895993 BFGS: 417 11:21:28 -883.580174 0.871684 BFGS: 418 11:21:28 -883.709052 0.847464 BFGS: 419 11:21:28 -883.834307 0.823332 BFGS: 420 11:21:29 -883.955950 0.799288 BFGS: 421 11:21:29 -884.073995 0.775331 BFGS: 422 11:21:29 -884.188455 0.751462 BFGS: 423 11:21:29 -884.299343 0.727680 BFGS: 424 11:21:29 -884.406672 0.703984 BFGS: 425 11:21:29 -884.510456 0.680376 BFGS: 426 11:21:29 -884.610706 0.656854 BFGS: 427 11:21:29 -884.707436 0.633418 BFGS: 428 11:21:29 -884.800660 0.610068 BFGS: 429 11:21:30 -884.890389 0.586804 BFGS: 430 11:21:30 -884.976636 0.563626 BFGS: 431 11:21:30 -885.059415 0.540533 BFGS: 432 11:21:30 -885.138738 0.517525 BFGS: 433 11:21:30 -885.214618 0.494601 BFGS: 434 11:21:30 -885.287067 0.471760 BFGS: 435 11:21:30 -885.356098 0.449001 BFGS: 436 11:21:30 -885.421723 0.426323 BFGS: 437 11:21:30 -885.483954 0.403724 BFGS: 438 11:21:31 -885.542803 0.381203 BFGS: 439 11:21:31 -885.598281 0.358760 BFGS: 440 11:21:31 -885.650400 0.336393 BFGS: 441 11:21:31 -885.699171 0.314101 BFGS: 442 11:21:31 -885.744607 0.291883 BFGS: 443 11:21:31 -885.786716 0.269738 BFGS: 444 11:21:31 -885.825511 0.247665 BFGS: 445 11:21:31 -885.861003 0.225663 BFGS: 446 11:21:31 -885.893200 0.203730 BFGS: 447 11:21:32 -885.922115 0.181867 BFGS: 448 11:21:32 -885.947758 0.160072 BFGS: 449 11:21:32 -885.970138 0.138345 BFGS: 450 11:21:32 -885.989265 0.116685 BFGS: 451 11:21:32 -886.005149 0.095091 BFGS: 452 11:21:32 -886.017801 0.073563 BFGS: 453 11:21:32 -886.027229 0.052100 BFGS: 454 11:21:32 -886.033444 0.030702 BFGS: 455 11:21:32 -886.036454 0.009368 BFGS: 456 11:21:33 -886.036766 0.001792 BFGS: 457 11:21:33 -886.036767 0.001603 BFGS: 458 11:21:33 -886.036771 0.000682 BFGS: 459 11:21:33 -886.036771 0.000548 BFGS: 460 11:21:33 -886.036771 0.000265 BFGS: 461 11:21:33 -886.036771 0.000204 BFGS: 462 11:21:33 -886.036771 0.000090 BFGS: 463 11:21:33 -886.036771 0.000026 BFGS: 464 11:21:33 -886.036771 0.000002 BFGS: 465 11:21:34 -886.036771 0.000000 BFGS: 466 11:21:34 -886.036771 0.000000 BFGS: 467 11:21:34 -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 11:21:59 -708.311611 10.708121 BFGS: 1 11:21:59 -710.976604 10.618676 BFGS: 2 11:21:59 -713.161462 10.540976 BFGS: 3 11:21:59 -715.145867 10.468306 BFGS: 4 11:21:59 -717.016406 10.398491 BFGS: 5 11:21:59 -718.811016 10.330555 BFGS: 6 11:21:59 -720.549834 10.263981 BFGS: 7 11:21:59 -722.244968 10.198459 BFGS: 8 11:21:59 -723.904363 10.133790 BFGS: 9 11:22:00 -725.533564 10.069836 BFGS: 10 11:22:00 -727.136626 10.006494 BFGS: 11 11:22:00 -728.716612 9.943685 BFGS: 12 11:22:00 -730.275895 9.881349 BFGS: 13 11:22:00 -731.816358 9.819443 BFGS: 14 11:22:00 -733.339523 9.757932 BFGS: 15 11:22:00 -734.846637 9.696790 BFGS: 16 11:22:00 -736.338736 9.635995 BFGS: 17 11:22:00 -737.816685 9.575530 BFGS: 18 11:22:01 -739.281219 9.515380 BFGS: 19 11:22:01 -740.732963 9.455532 BFGS: 20 11:22:01 -742.172451 9.395975 BFGS: 21 11:22:01 -743.600147 9.336700 BFGS: 22 11:22:01 -745.016451 9.277701 BFGS: 23 11:22:01 -746.421715 9.218969 BFGS: 24 11:22:01 -747.816246 9.160499 BFGS: 25 11:22:01 -749.200316 9.102288 BFGS: 26 11:22:01 -750.574166 9.044329 BFGS: 27 11:22:02 -751.938010 8.986622 BFGS: 28 11:22:02 -753.292042 8.929163 BFGS: 29 11:22:02 -754.636436 8.871951 BFGS: 30 11:22:02 -755.971349 8.814985 BFGS: 31 11:22:02 -757.296927 8.758266 BFGS: 32 11:22:02 -758.613302 8.701795 BFGS: 33 11:22:02 -759.920597 8.645573 BFGS: 34 11:22:02 -761.218926 8.589603 BFGS: 35 11:22:02 -762.508398 8.533889 BFGS: 36 11:22:03 -763.789114 8.478436 BFGS: 37 11:22:03 -765.061173 8.423248 BFGS: 38 11:22:03 -766.324667 8.368334 BFGS: 39 11:22:03 -767.579690 8.313701 BFGS: 40 11:22:03 -768.826332 8.259360 BFGS: 41 11:22:03 -770.064651 8.204836 BFGS: 42 11:22:03 -771.294486 8.150405 BFGS: 43 11:22:03 -772.515859 8.096176 BFGS: 44 11:22:03 -773.728835 8.042147 BFGS: 45 11:22:03 -774.933470 7.988313 BFGS: 46 11:22:04 -776.129819 7.934673 BFGS: 47 11:22:04 -777.317932 7.881226 BFGS: 48 11:22:04 -778.497857 7.827971 BFGS: 49 11:22:04 -779.669641 7.774905 BFGS: 50 11:22:04 -780.833328 7.722028 BFGS: 51 11:22:04 -781.988960 7.669339 BFGS: 52 11:22:04 -783.136577 7.616835 BFGS: 53 11:22:04 -784.276220 7.564518 BFGS: 54 11:22:04 -785.407927 7.512385 BFGS: 55 11:22:05 -786.531735 7.460435 BFGS: 56 11:22:05 -787.647680 7.408668 BFGS: 57 11:22:05 -788.755796 7.357083 BFGS: 58 11:22:05 -789.856119 7.305678 BFGS: 59 11:22:05 -790.948681 7.254454 BFGS: 60 11:22:05 -792.033516 7.203409 BFGS: 61 11:22:05 -793.110655 7.152542 BFGS: 62 11:22:05 -794.180129 7.101854 BFGS: 63 11:22:05 -795.241971 7.051343 BFGS: 64 11:22:06 -796.296209 7.001008 BFGS: 65 11:22:06 -797.342875 6.950848 BFGS: 66 11:22:06 -798.381997 6.900865 BFGS: 67 11:22:06 -799.413605 6.851055 BFGS: 68 11:22:06 -800.437727 6.801420 BFGS: 69 11:22:06 -801.454393 6.751957 BFGS: 70 11:22:06 -802.463630 6.702668 BFGS: 71 11:22:06 -803.465465 6.653551 BFGS: 72 11:22:06 -804.459928 6.604605 BFGS: 73 11:22:06 -805.447044 6.555830 BFGS: 74 11:22:07 -806.426841 6.507226 BFGS: 75 11:22:07 -807.399346 6.458791 BFGS: 76 11:22:07 -808.364586 6.410526 BFGS: 77 11:22:07 -809.322586 6.362430 BFGS: 78 11:22:07 -810.273374 6.314501 BFGS: 79 11:22:07 -811.216976 6.266741 BFGS: 80 11:22:07 -812.153417 6.219148 BFGS: 81 11:22:07 -813.082723 6.171722 BFGS: 82 11:22:07 -814.004921 6.124462 BFGS: 83 11:22:08 -814.920035 6.077367 BFGS: 84 11:22:08 -815.828091 6.030438 BFGS: 85 11:22:08 -816.729114 5.983674 BFGS: 86 11:22:08 -817.623130 5.937073 BFGS: 87 11:22:08 -818.510163 5.890637 BFGS: 88 11:22:08 -819.390239 5.844364 BFGS: 89 11:22:08 -820.263382 5.798253 BFGS: 90 11:22:08 -821.129617 5.752305 BFGS: 91 11:22:08 -821.988969 5.706518 BFGS: 92 11:22:09 -822.841462 5.660893 BFGS: 93 11:22:09 -823.687120 5.615429 BFGS: 94 11:22:09 -824.525968 5.570125 BFGS: 95 11:22:09 -825.358031 5.524981 BFGS: 96 11:22:09 -826.183332 5.479996 BFGS: 97 11:22:09 -827.001895 5.435171 BFGS: 98 11:22:09 -827.813745 5.390504 BFGS: 99 11:22:09 -828.618905 5.345995 BFGS: 100 11:22:09 -829.417400 5.301644 BFGS: 101 11:22:10 -830.209252 5.257450 BFGS: 102 11:22:10 -830.994486 5.213412 BFGS: 103 11:22:10 -831.773125 5.169531 BFGS: 104 11:22:10 -832.545193 5.125806 BFGS: 105 11:22:10 -833.310713 5.082236 BFGS: 106 11:22:10 -834.069709 5.038821 BFGS: 107 11:22:10 -834.822203 4.995560 BFGS: 108 11:22:10 -835.568219 4.952454 BFGS: 109 11:22:10 -836.307781 4.909500 BFGS: 110 11:22:10 -837.040911 4.866700 BFGS: 111 11:22:11 -837.767632 4.824053 BFGS: 112 11:22:11 -838.487967 4.781558 BFGS: 113 11:22:11 -839.201939 4.739215 BFGS: 114 11:22:11 -839.909571 4.697023 BFGS: 115 11:22:11 -840.610886 4.654982 BFGS: 116 11:22:11 -841.305906 4.613092 BFGS: 117 11:22:11 -841.994654 4.571352 BFGS: 118 11:22:11 -842.677152 4.529761 BFGS: 119 11:22:11 -843.353423 4.488320 BFGS: 120 11:22:12 -844.023490 4.447027 BFGS: 121 11:22:12 -844.687374 4.405883 BFGS: 122 11:22:12 -845.345097 4.364887 BFGS: 123 11:22:12 -845.996683 4.324038 BFGS: 124 11:22:12 -846.642152 4.283336 BFGS: 125 11:22:12 -847.281528 4.242781 BFGS: 126 11:22:12 -847.914832 4.202372 BFGS: 127 11:22:12 -848.542087 4.162109 BFGS: 128 11:22:12 -849.163313 4.121992 BFGS: 129 11:22:13 -849.778533 4.082019 BFGS: 130 11:22:13 -850.387768 4.042191 BFGS: 131 11:22:13 -850.991041 4.002507 BFGS: 132 11:22:13 -851.588372 3.962967 BFGS: 133 11:22:13 -852.179784 3.923570 BFGS: 134 11:22:13 -852.765298 3.884316 BFGS: 135 11:22:13 -853.344935 3.845203 BFGS: 136 11:22:13 -853.918716 3.806231 BFGS: 137 11:22:13 -854.486663 3.767398 BFGS: 138 11:22:13 -855.048796 3.728702 BFGS: 139 11:22:14 -855.605136 3.690144 BFGS: 140 11:22:14 -856.155705 3.651720 BFGS: 141 11:22:14 -856.700521 3.613431 BFGS: 142 11:22:14 -857.239607 3.575276 BFGS: 143 11:22:14 -857.772981 3.537252 BFGS: 144 11:22:14 -858.300664 3.499360 BFGS: 145 11:22:14 -858.822676 3.461597 BFGS: 146 11:22:14 -859.339036 3.423963 BFGS: 147 11:22:14 -859.849764 3.386456 BFGS: 148 11:22:15 -860.354879 3.349077 BFGS: 149 11:22:15 -860.854400 3.311823 BFGS: 150 11:22:15 -861.348348 3.274695 BFGS: 151 11:22:15 -861.836739 3.237691 BFGS: 152 11:22:15 -862.319594 3.200810 BFGS: 153 11:22:15 -862.796931 3.164052 BFGS: 154 11:22:15 -863.268768 3.127417 BFGS: 155 11:22:15 -863.735125 3.090903 BFGS: 156 11:22:15 -864.196018 3.054512 BFGS: 157 11:22:16 -864.651468 3.018242 BFGS: 158 11:22:16 -865.101491 2.982094 BFGS: 159 11:22:16 -865.546107 2.946068 BFGS: 160 11:22:16 -865.985333 2.910164 BFGS: 161 11:22:16 -866.419189 2.874384 BFGS: 162 11:22:16 -866.847691 2.838728 BFGS: 163 11:22:16 -867.270859 2.803197 BFGS: 164 11:22:16 -867.688712 2.767793 BFGS: 165 11:22:16 -868.101268 2.732519 BFGS: 166 11:22:17 -868.508546 2.697376 BFGS: 167 11:22:17 -868.910565 2.662367 BFGS: 168 11:22:17 -869.307347 2.627495 BFGS: 169 11:22:17 -869.698909 2.592765 BFGS: 170 11:22:17 -870.085274 2.558180 BFGS: 171 11:22:17 -870.466463 2.523745 BFGS: 172 11:22:17 -870.842496 2.489465 BFGS: 173 11:22:17 -871.213398 2.455348 BFGS: 174 11:22:17 -871.579191 2.421399 BFGS: 175 11:22:17 -871.939900 2.387627 BFGS: 176 11:22:18 -872.295551 2.354039 BFGS: 177 11:22:18 -872.646170 2.320647 BFGS: 178 11:22:18 -872.991786 2.287460 BFGS: 179 11:22:18 -873.332429 2.254490 BFGS: 180 11:22:18 -873.668130 2.221751 BFGS: 181 11:22:18 -873.998923 2.189257 BFGS: 182 11:22:18 -874.324844 2.157024 BFGS: 183 11:22:18 -874.645931 2.125070 BFGS: 184 11:22:18 -874.962226 2.093415 BFGS: 185 11:22:19 -875.273773 2.062081 BFGS: 186 11:22:19 -875.580587 2.030326 BFGS: 187 11:22:19 -875.882571 1.998125 BFGS: 188 11:22:19 -876.179746 1.966037 BFGS: 189 11:22:19 -876.472126 1.934066 BFGS: 190 11:22:19 -876.759730 1.902213 BFGS: 191 11:22:19 -877.042572 1.870478 BFGS: 192 11:22:19 -877.320671 1.838862 BFGS: 193 11:22:19 -877.594044 1.807365 BFGS: 194 11:22:20 -877.862708 1.775987 BFGS: 195 11:22:20 -878.126681 1.744727 BFGS: 196 11:22:20 -878.385979 1.713586 BFGS: 197 11:22:20 -878.640621 1.682564 BFGS: 198 11:22:20 -878.890624 1.651659 BFGS: 199 11:22:20 -879.136004 1.620872 BFGS: 200 11:22:20 -879.376780 1.590203 BFGS: 201 11:22:20 -879.612969 1.559651 BFGS: 202 11:22:20 -879.844587 1.529215 BFGS: 203 11:22:21 -880.071654 1.498896 BFGS: 204 11:22:21 -880.294184 1.468694 BFGS: 205 11:22:21 -880.512197 1.438607 BFGS: 206 11:22:21 -880.725708 1.408636 BFGS: 207 11:22:21 -880.934736 1.378781 BFGS: 208 11:22:21 -881.139297 1.349040 BFGS: 209 11:22:21 -881.339408 1.319414 BFGS: 210 11:22:21 -881.535087 1.289903 BFGS: 211 11:22:21 -881.726350 1.260506 BFGS: 212 11:22:21 -881.913214 1.231223 BFGS: 213 11:22:22 -882.095697 1.202053 BFGS: 214 11:22:22 -882.273815 1.172996 BFGS: 215 11:22:22 -882.447585 1.144053 BFGS: 216 11:22:22 -882.617023 1.115221 BFGS: 217 11:22:22 -882.782148 1.086503 BFGS: 218 11:22:22 -882.942974 1.057896 BFGS: 219 11:22:22 -883.099520 1.029400 BFGS: 220 11:22:22 -883.251802 1.001016 BFGS: 221 11:22:22 -883.399836 0.972744 BFGS: 222 11:22:23 -883.543638 0.944582 BFGS: 223 11:22:23 -883.683226 0.916530 BFGS: 224 11:22:23 -883.818616 0.888588 BFGS: 225 11:22:23 -883.949824 0.860756 BFGS: 226 11:22:23 -884.076867 0.833034 BFGS: 227 11:22:23 -884.199761 0.805421 BFGS: 228 11:22:23 -884.318522 0.777917 BFGS: 229 11:22:23 -884.433166 0.750521 BFGS: 230 11:22:23 -884.543711 0.723234 BFGS: 231 11:22:24 -884.650171 0.696055 BFGS: 232 11:22:24 -884.752563 0.668983 BFGS: 233 11:22:24 -884.850904 0.642019 BFGS: 234 11:22:24 -884.945208 0.615162 BFGS: 235 11:22:24 -885.035493 0.588411 BFGS: 236 11:22:24 -885.121774 0.561768 BFGS: 237 11:22:24 -885.204067 0.535229 BFGS: 238 11:22:24 -885.282387 0.508796 BFGS: 239 11:22:24 -885.356751 0.482464 BFGS: 240 11:22:25 -885.427172 0.456234 BFGS: 241 11:22:25 -885.493668 0.430104 BFGS: 242 11:22:25 -885.556251 0.404072 BFGS: 243 11:22:25 -885.614937 0.378137 BFGS: 244 11:22:25 -885.669740 0.352297 BFGS: 245 11:22:25 -885.720674 0.326551 BFGS: 246 11:22:25 -885.767753 0.300898 BFGS: 247 11:22:25 -885.810990 0.275335 BFGS: 248 11:22:25 -885.850399 0.249862 BFGS: 249 11:22:25 -885.885994 0.224478 BFGS: 250 11:22:26 -885.917786 0.199181 BFGS: 251 11:22:26 -885.945789 0.173970 BFGS: 252 11:22:26 -885.970016 0.148843 BFGS: 253 11:22:26 -885.990479 0.123801 BFGS: 254 11:22:26 -886.007190 0.098842 BFGS: 255 11:22:26 -886.020162 0.073965 BFGS: 256 11:22:26 -886.029406 0.049170 BFGS: 257 11:22:26 -886.034935 0.024455 BFGS: 258 11:22:26 -886.036759 0.002958 BFGS: 259 11:22:27 -886.036761 0.002736 BFGS: 260 11:22:27 -886.036771 0.000451 BFGS: 261 11:22:27 -886.036771 0.000313 BFGS: 262 11:22:27 -886.036771 0.000186 BFGS: 263 11:22:27 -886.036771 0.000082 BFGS: 264 11:22:27 -886.036771 0.000065 BFGS: 265 11:22:27 -886.036771 0.000051 BFGS: 266 11:22:27 -886.036771 0.000029 BFGS: 267 11:22:27 -886.036771 0.000008 BFGS: 268 11:22:28 -886.036771 0.000002 BFGS: 269 11:22:28 -886.036771 0.000000 BFGS: 270 11:22:28 -886.036771 0.000000 BFGS: 271 11:22:28 -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