element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 17:00:43 -290.986400 22.6029 BFGS: 1 17:00:43 -296.723975 22.4661 BFGS: 2 17:00:44 -300.999887 22.3550 BFGS: 3 17:00:44 -304.870604 22.2521 BFGS: 4 17:00:44 -308.549553 22.1531 BFGS: 5 17:00:44 -312.113946 22.0566 BFGS: 6 17:00:45 -315.600285 21.9618 BFGS: 7 17:00:45 -319.028775 21.8683 BFGS: 8 17:00:46 -322.411826 21.7759 BFGS: 9 17:00:46 -325.757635 21.6843 BFGS: 10 17:00:47 -329.071903 21.5935 BFGS: 11 17:00:47 -332.358752 21.5033 BFGS: 12 17:00:48 -335.621251 21.4137 BFGS: 13 17:00:48 -338.861733 21.3246 BFGS: 14 17:00:49 -342.082004 21.2359 BFGS: 15 17:00:50 -345.283481 21.1477 BFGS: 16 17:00:50 -348.467288 21.0598 BFGS: 17 17:00:51 -351.634326 20.9724 BFGS: 18 17:00:51 -354.785324 20.8852 BFGS: 19 17:00:52 -357.920873 20.7984 BFGS: 20 17:00:53 -361.041460 20.7119 BFGS: 21 17:00:53 -364.147486 20.6258 BFGS: 22 17:00:54 -367.239285 20.5399 BFGS: 23 17:00:54 -370.317135 20.4543 BFGS: 24 17:00:55 -373.381271 20.3689 BFGS: 25 17:00:56 -376.431892 20.2839 BFGS: 26 17:00:56 -379.469169 20.1991 BFGS: 27 17:00:57 -382.493248 20.1146 BFGS: 28 17:00:57 -385.504256 20.0303 BFGS: 29 17:00:58 -388.502306 19.9463 BFGS: 30 17:00:58 -391.487494 19.8625 BFGS: 31 17:00:58 -394.459908 19.7790 BFGS: 32 17:00:59 -397.419628 19.6957 BFGS: 33 17:01:00 -400.366724 19.6127 BFGS: 34 17:01:00 -403.301261 19.5299 BFGS: 35 17:01:00 -406.223299 19.4474 BFGS: 36 17:01:01 -409.132895 19.3651 BFGS: 37 17:01:01 -412.030100 19.2831 BFGS: 38 17:01:02 -414.914964 19.2012 BFGS: 39 17:01:02 -417.787534 19.1197 BFGS: 40 17:01:03 -420.647855 19.0383 BFGS: 41 17:01:03 -423.495970 18.9572 BFGS: 42 17:01:04 -426.331921 18.8764 BFGS: 43 17:01:04 -429.155748 18.7957 BFGS: 44 17:01:05 -431.967492 18.7153 BFGS: 45 17:01:05 -434.767190 18.6352 BFGS: 46 17:01:06 -437.554880 18.5552 BFGS: 47 17:01:06 -440.330600 18.4755 BFGS: 48 17:01:06 -443.094386 18.3960 BFGS: 49 17:01:07 -445.846276 18.3168 BFGS: 50 17:01:07 -448.586304 18.2378 BFGS: 51 17:01:08 -451.314506 18.1590 BFGS: 52 17:01:08 -454.030918 18.0804 BFGS: 53 17:01:09 -456.735574 18.0021 BFGS: 54 17:01:10 -459.428509 17.9240 BFGS: 55 17:01:10 -462.109758 17.8461 BFGS: 56 17:01:11 -464.779355 17.7685 BFGS: 57 17:01:11 -467.437334 17.6911 BFGS: 58 17:01:12 -470.083729 17.6139 BFGS: 59 17:01:12 -472.718574 17.5369 BFGS: 60 17:01:13 -475.341902 17.4602 BFGS: 61 17:01:14 -477.953748 17.3836 BFGS: 62 17:01:14 -480.554145 17.3073 BFGS: 63 17:01:15 -483.143126 17.2313 BFGS: 64 17:01:16 -485.720724 17.1554 BFGS: 65 17:01:16 -488.286973 17.0798 BFGS: 66 17:01:17 -490.841905 17.0043 BFGS: 67 17:01:17 -493.385554 16.9291 BFGS: 68 17:01:17 -495.917953 16.8542 BFGS: 69 17:01:18 -498.439133 16.7794 BFGS: 70 17:01:18 -500.949129 16.7049 BFGS: 71 17:01:19 -503.447972 16.6306 BFGS: 72 17:01:19 -505.935695 16.5565 BFGS: 73 17:01:20 -508.412331 16.4826 BFGS: 74 17:01:20 -510.877912 16.4089 BFGS: 75 17:01:21 -513.332469 16.3354 BFGS: 76 17:01:21 -515.776037 16.2622 BFGS: 77 17:01:22 -518.208645 16.1892 BFGS: 78 17:01:22 -520.630327 16.1164 BFGS: 79 17:01:22 -523.041115 16.0438 BFGS: 80 17:01:23 -525.441040 15.9714 BFGS: 81 17:01:23 -527.830135 15.8992 BFGS: 82 17:01:24 -530.208430 15.8273 BFGS: 83 17:01:24 -532.575958 15.7555 BFGS: 84 17:01:25 -534.932749 15.6840 BFGS: 85 17:01:25 -537.278837 15.6126 BFGS: 86 17:01:26 -539.614252 15.5415 BFGS: 87 17:01:27 -541.939025 15.4706 BFGS: 88 17:01:27 -544.253188 15.3999 BFGS: 89 17:01:28 -546.556771 15.3294 BFGS: 90 17:01:28 -548.849807 15.2592 BFGS: 91 17:01:29 -551.132325 15.1891 BFGS: 92 17:01:29 -553.404358 15.1192 BFGS: 93 17:01:30 -555.665935 15.0496 BFGS: 94 17:01:30 -557.917088 14.9801 BFGS: 95 17:01:31 -560.157848 14.9109 BFGS: 96 17:01:32 -562.388245 14.8418 BFGS: 97 17:01:32 -564.608309 14.7730 BFGS: 98 17:01:33 -566.818071 14.7043 BFGS: 99 17:01:33 -569.017563 14.6359 BFGS: 100 17:01:34 -571.206813 14.5677 BFGS: 101 17:01:34 -573.385852 14.4996 BFGS: 102 17:01:35 -575.554711 14.4318 BFGS: 103 17:01:36 -577.713419 14.3642 BFGS: 104 17:01:36 -579.862007 14.2968 BFGS: 105 17:01:37 -582.000505 14.2296 BFGS: 106 17:01:37 -584.128943 14.1625 BFGS: 107 17:01:38 -586.247349 14.0957 BFGS: 108 17:01:38 -588.355756 14.0291 BFGS: 109 17:01:39 -590.454191 13.9627 BFGS: 110 17:01:39 -592.542684 13.8964 BFGS: 111 17:01:40 -594.621266 13.8304 BFGS: 112 17:01:40 -596.689965 13.7646 BFGS: 113 17:01:41 -598.748811 13.6989 BFGS: 114 17:01:41 -600.797834 13.6335 BFGS: 115 17:01:42 -602.837062 13.5682 BFGS: 116 17:01:42 -604.866525 13.5032 BFGS: 117 17:01:43 -606.886252 13.4383 BFGS: 118 17:01:43 -608.896272 13.3737 BFGS: 119 17:01:44 -610.896613 13.3092 BFGS: 120 17:01:44 -612.887306 13.2449 BFGS: 121 17:01:44 -614.868378 13.1808 BFGS: 122 17:01:45 -616.839859 13.1169 BFGS: 123 17:01:45 -618.801777 13.0532 BFGS: 124 17:01:46 -620.754160 12.9897 BFGS: 125 17:01:46 -622.697038 12.9264 BFGS: 126 17:01:47 -624.630438 12.8633 BFGS: 127 17:01:47 -626.554390 12.8003 BFGS: 128 17:01:48 -628.468921 12.7376 BFGS: 129 17:01:49 -630.374060 12.6750 BFGS: 130 17:01:49 -632.269835 12.6127 BFGS: 131 17:01:49 -634.156274 12.5505 BFGS: 132 17:01:50 -636.033405 12.4885 BFGS: 133 17:01:50 -637.901256 12.4267 BFGS: 134 17:01:51 -639.759856 12.3650 BFGS: 135 17:01:51 -641.609231 12.3036 BFGS: 136 17:01:52 -643.449410 12.2423 BFGS: 137 17:01:52 -645.280420 12.1813 BFGS: 138 17:01:53 -647.102289 12.1204 BFGS: 139 17:01:54 -648.915045 12.0597 BFGS: 140 17:01:54 -650.718715 11.9992 BFGS: 141 17:01:55 -652.513326 11.9388 BFGS: 142 17:01:55 -654.298906 11.8787 BFGS: 143 17:01:56 -656.075482 11.8187 BFGS: 144 17:01:56 -657.843082 11.7589 BFGS: 145 17:01:57 -659.601733 11.6993 BFGS: 146 17:01:57 -661.351461 11.6399 BFGS: 147 17:01:58 -663.092293 11.5806 BFGS: 148 17:01:58 -664.824257 11.5216 BFGS: 149 17:01:58 -666.547380 11.4627 BFGS: 150 17:01:59 -668.261688 11.4040 BFGS: 151 17:02:00 -669.967209 11.3454 BFGS: 152 17:02:00 -671.663967 11.2871 BFGS: 153 17:02:00 -673.351992 11.2289 BFGS: 154 17:02:01 -675.031308 11.1709 BFGS: 155 17:02:01 -676.701943 11.1131 BFGS: 156 17:02:02 -678.363923 11.0555 BFGS: 157 17:02:02 -680.017276 10.9980 BFGS: 158 17:02:03 -681.662027 10.9407 BFGS: 159 17:02:03 -683.298203 10.8836 BFGS: 160 17:02:03 -684.925831 10.8267 BFGS: 161 17:02:04 -686.544937 10.7699 BFGS: 162 17:02:04 -688.155548 10.7133 BFGS: 163 17:02:05 -689.757691 10.6569 BFGS: 164 17:02:05 -691.351390 10.6006 BFGS: 165 17:02:05 -692.936674 10.5446 BFGS: 166 17:02:06 -694.513567 10.4887 BFGS: 167 17:02:06 -696.082096 10.4329 BFGS: 168 17:02:07 -697.642286 10.3774 BFGS: 169 17:02:08 -699.194165 10.3220 BFGS: 170 17:02:08 -700.737756 10.2668 BFGS: 171 17:02:08 -702.273087 10.2117 BFGS: 172 17:02:09 -703.800182 10.1569 BFGS: 173 17:02:09 -705.319068 10.1022 BFGS: 174 17:02:09 -706.829768 10.0476 BFGS: 175 17:02:09 -708.332309 9.9932 BFGS: 176 17:02:10 -709.826715 9.9390 BFGS: 177 17:02:10 -711.313012 9.8850 BFGS: 178 17:02:10 -712.791224 9.8311 BFGS: 179 17:02:11 -714.261376 9.7774 BFGS: 180 17:02:11 -715.723492 9.7239 BFGS: 181 17:02:11 -717.177597 9.6705 BFGS: 182 17:02:11 -718.623716 9.6173 BFGS: 183 17:02:12 -720.061871 9.5642 BFGS: 184 17:02:12 -721.492088 9.5114 BFGS: 185 17:02:12 -722.914390 9.4586 BFGS: 186 17:02:12 -724.328800 9.4061 BFGS: 187 17:02:12 -725.735343 9.3537 BFGS: 188 17:02:13 -727.134043 9.3014 BFGS: 189 17:02:13 -728.524921 9.2493 BFGS: 190 17:02:13 -729.908002 9.1974 BFGS: 191 17:02:13 -731.283309 9.1456 BFGS: 192 17:02:13 -732.650865 9.0940 BFGS: 193 17:02:13 -734.010692 9.0425 BFGS: 194 17:02:13 -735.362814 8.9912 BFGS: 195 17:02:14 -736.707253 8.9401 BFGS: 196 17:02:14 -738.044033 8.8891 BFGS: 197 17:02:14 -739.373175 8.8383 BFGS: 198 17:02:14 -740.694703 8.7876 BFGS: 199 17:02:14 -742.008639 8.7371 BFGS: 200 17:02:15 -743.315006 8.6867 BFGS: 201 17:02:15 -744.613827 8.6365 BFGS: 202 17:02:16 -745.905125 8.5864 BFGS: 203 17:02:16 -747.188922 8.5365 BFGS: 204 17:02:16 -748.465242 8.4868 BFGS: 205 17:02:17 -749.734108 8.4372 BFGS: 206 17:02:18 -750.995544 8.3877 BFGS: 207 17:02:18 -752.249573 8.3385 BFGS: 208 17:02:19 -753.496221 8.2893 BFGS: 209 17:02:19 -754.735510 8.2404 BFGS: 210 17:02:19 -755.967467 8.1916 BFGS: 211 17:02:20 -757.192116 8.1429 BFGS: 212 17:02:20 -758.409484 8.0945 BFGS: 213 17:02:20 -759.619598 8.0462 BFGS: 214 17:02:21 -760.822483 7.9980 BFGS: 215 17:02:21 -762.018161 7.9500 BFGS: 216 17:02:22 -763.206648 7.9022 BFGS: 217 17:02:22 -764.387969 7.8544 BFGS: 218 17:02:22 -765.562145 7.8069 BFGS: 219 17:02:23 -766.729201 7.7595 BFGS: 220 17:02:23 -767.889158 7.7122 BFGS: 221 17:02:23 -769.042039 7.6651 BFGS: 222 17:02:23 -770.187867 7.6182 BFGS: 223 17:02:23 -771.326665 7.5714 BFGS: 224 17:02:24 -772.458453 7.5247 BFGS: 225 17:02:24 -773.583256 7.4782 BFGS: 226 17:02:24 -774.701094 7.4318 BFGS: 227 17:02:24 -775.811991 7.3856 BFGS: 228 17:02:24 -776.915968 7.3396 BFGS: 229 17:02:24 -778.013048 7.2936 BFGS: 230 17:02:25 -779.103252 7.2479 BFGS: 231 17:02:25 -780.186601 7.2022 BFGS: 232 17:02:25 -781.263119 7.1567 BFGS: 233 17:02:25 -782.332827 7.1114 BFGS: 234 17:02:25 -783.395746 7.0662 BFGS: 235 17:02:25 -784.451898 7.0211 BFGS: 236 17:02:26 -785.501305 6.9762 BFGS: 237 17:02:26 -786.543988 6.9315 BFGS: 238 17:02:26 -787.579968 6.8868 BFGS: 239 17:02:26 -788.609267 6.8423 BFGS: 240 17:02:26 -789.631907 6.7980 BFGS: 241 17:02:26 -790.647908 6.7538 BFGS: 242 17:02:26 -791.657292 6.7097 BFGS: 243 17:02:27 -792.660080 6.6658 BFGS: 244 17:02:27 -793.656293 6.6220 BFGS: 245 17:02:27 -794.645952 6.5784 BFGS: 246 17:02:28 -795.629078 6.5349 BFGS: 247 17:02:28 -796.605692 6.4916 BFGS: 248 17:02:29 -797.575814 6.4483 BFGS: 249 17:02:29 -798.539467 6.4053 BFGS: 250 17:02:30 -799.496670 6.3623 BFGS: 251 17:02:30 -800.447444 6.3195 BFGS: 252 17:02:30 -801.391810 6.2768 BFGS: 253 17:02:31 -802.329788 6.2343 BFGS: 254 17:02:31 -803.261399 6.1919 BFGS: 255 17:02:31 -804.186664 6.1497 BFGS: 256 17:02:31 -805.105602 6.1075 BFGS: 257 17:02:32 -806.018235 6.0656 BFGS: 258 17:02:32 -806.924582 6.0237 BFGS: 259 17:02:32 -807.824664 5.9820 BFGS: 260 17:02:33 -808.718502 5.9404 BFGS: 261 17:02:33 -809.606114 5.8990 BFGS: 262 17:02:34 -810.487522 5.8577 BFGS: 263 17:02:34 -811.362745 5.8165 BFGS: 264 17:02:34 -812.231804 5.7754 BFGS: 265 17:02:35 -813.094718 5.7345 BFGS: 266 17:02:35 -813.951508 5.6937 BFGS: 267 17:02:35 -814.802192 5.6531 BFGS: 268 17:02:36 -815.646792 5.6126 BFGS: 269 17:02:36 -816.485326 5.5722 BFGS: 270 17:02:36 -817.317815 5.5319 BFGS: 271 17:02:37 -818.144278 5.4918 BFGS: 272 17:02:37 -818.964734 5.4518 BFGS: 273 17:02:38 -819.779204 5.4120 BFGS: 274 17:02:38 -820.587706 5.3722 BFGS: 275 17:02:39 -821.390261 5.3326 BFGS: 276 17:02:40 -822.186887 5.2932 BFGS: 277 17:02:40 -822.977604 5.2538 BFGS: 278 17:02:40 -823.762431 5.2146 BFGS: 279 17:02:41 -824.541388 5.1755 BFGS: 280 17:02:41 -825.314493 5.1366 BFGS: 281 17:02:42 -826.081766 5.0977 BFGS: 282 17:02:42 -826.843226 5.0590 BFGS: 283 17:02:42 -827.598892 5.0205 BFGS: 284 17:02:43 -828.348783 4.9820 BFGS: 285 17:02:43 -829.092917 4.9437 BFGS: 286 17:02:44 -829.831314 4.9055 BFGS: 287 17:02:44 -830.563993 4.8674 BFGS: 288 17:02:45 -831.290971 4.8295 BFGS: 289 17:02:45 -832.012269 4.7916 BFGS: 290 17:02:46 -832.727905 4.7539 BFGS: 291 17:02:46 -833.437897 4.7164 BFGS: 292 17:02:47 -834.142264 4.6789 BFGS: 293 17:02:47 -834.841025 4.6416 BFGS: 294 17:02:48 -835.534197 4.6044 BFGS: 295 17:02:48 -836.221801 4.5673 BFGS: 296 17:02:49 -836.903853 4.5303 BFGS: 297 17:02:49 -837.580372 4.4935 BFGS: 298 17:02:50 -838.251376 4.4568 BFGS: 299 17:02:50 -838.916885 4.4202 BFGS: 300 17:02:51 -839.576915 4.3837 BFGS: 301 17:02:51 -840.231486 4.3474 BFGS: 302 17:02:52 -840.880614 4.3111 BFGS: 303 17:02:52 -841.524319 4.2750 BFGS: 304 17:02:53 -842.162618 4.2390 BFGS: 305 17:02:53 -842.795530 4.2032 BFGS: 306 17:02:53 -843.423072 4.1674 BFGS: 307 17:02:54 -844.045261 4.1318 BFGS: 308 17:02:54 -844.662117 4.0963 BFGS: 309 17:02:55 -845.273656 4.0609 BFGS: 310 17:02:55 -845.879897 4.0256 BFGS: 311 17:02:55 -846.480856 3.9904 BFGS: 312 17:02:56 -847.076553 3.9554 BFGS: 313 17:02:56 -847.667003 3.9205 BFGS: 314 17:02:56 -848.252226 3.8857 BFGS: 315 17:02:57 -848.832237 3.8510 BFGS: 316 17:02:57 -849.407056 3.8164 BFGS: 317 17:02:58 -849.976698 3.7819 BFGS: 318 17:02:58 -850.541182 3.7476 BFGS: 319 17:02:59 -851.100525 3.7134 BFGS: 320 17:02:59 -851.654744 3.6793 BFGS: 321 17:03:00 -852.203856 3.6453 BFGS: 322 17:03:00 -852.747879 3.6114 BFGS: 323 17:03:01 -853.286829 3.5776 BFGS: 324 17:03:01 -853.820724 3.5439 BFGS: 325 17:03:02 -854.349581 3.5104 BFGS: 326 17:03:02 -854.873416 3.4770 BFGS: 327 17:03:02 -855.392246 3.4436 BFGS: 328 17:03:03 -855.906087 3.4104 BFGS: 329 17:03:03 -856.414957 3.3773 BFGS: 330 17:03:03 -856.918872 3.3443 BFGS: 331 17:03:04 -857.417847 3.3114 BFGS: 332 17:03:04 -857.911899 3.2786 BFGS: 333 17:03:05 -858.401045 3.2460 BFGS: 334 17:03:05 -858.885299 3.2134 BFGS: 335 17:03:05 -859.364677 3.1809 BFGS: 336 17:03:06 -859.839196 3.1485 BFGS: 337 17:03:06 -860.308870 3.1163 BFGS: 338 17:03:07 -860.773716 3.0841 BFGS: 339 17:03:07 -861.233747 3.0520 BFGS: 340 17:03:08 -861.688980 3.0201 BFGS: 341 17:03:08 -862.139430 2.9882 BFGS: 342 17:03:09 -862.585111 2.9564 BFGS: 343 17:03:09 -863.026038 2.9247 BFGS: 344 17:03:09 -863.462226 2.8932 BFGS: 345 17:03:10 -863.893690 2.8617 BFGS: 346 17:03:10 -864.320444 2.8303 BFGS: 347 17:03:11 -864.742502 2.7990 BFGS: 348 17:03:11 -865.159880 2.7678 BFGS: 349 17:03:11 -865.572592 2.7367 BFGS: 350 17:03:12 -865.980652 2.7057 BFGS: 351 17:03:12 -866.384075 2.6748 BFGS: 352 17:03:12 -866.782875 2.6440 BFGS: 353 17:03:13 -867.177068 2.6133 BFGS: 354 17:03:13 -867.566667 2.5827 BFGS: 355 17:03:14 -867.951687 2.5522 BFGS: 356 17:03:14 -868.332144 2.5218 BFGS: 357 17:03:14 -868.708052 2.4915 BFGS: 358 17:03:15 -869.079428 2.4613 BFGS: 359 17:03:15 -869.446286 2.4312 BFGS: 360 17:03:15 -869.808643 2.4013 BFGS: 361 17:03:16 -870.166515 2.3714 BFGS: 362 17:03:16 -870.519919 2.3417 BFGS: 363 17:03:16 -870.868872 2.3121 BFGS: 364 17:03:16 -871.213392 2.2826 BFGS: 365 17:03:17 -871.553498 2.2532 BFGS: 366 17:03:17 -871.889209 2.2240 BFGS: 367 17:03:18 -872.220544 2.1950 BFGS: 368 17:03:18 -872.547526 2.1660 BFGS: 369 17:03:19 -872.870175 2.1373 BFGS: 370 17:03:19 -873.188515 2.1087 BFGS: 371 17:03:19 -873.502570 2.0803 BFGS: 372 17:03:20 -873.812367 2.0520 BFGS: 373 17:03:20 -874.117932 2.0240 BFGS: 374 17:03:20 -874.419295 1.9962 BFGS: 375 17:03:21 -874.716487 1.9686 BFGS: 376 17:03:21 -875.009541 1.9412 BFGS: 377 17:03:21 -875.298494 1.9141 BFGS: 378 17:03:22 -875.583384 1.8873 BFGS: 379 17:03:22 -875.864154 1.8596 BFGS: 380 17:03:22 -876.140771 1.8319 BFGS: 381 17:03:23 -876.413249 1.8042 BFGS: 382 17:03:23 -876.681601 1.7767 BFGS: 383 17:03:24 -876.945840 1.7492 BFGS: 384 17:03:24 -877.205979 1.7219 BFGS: 385 17:03:24 -877.462032 1.6946 BFGS: 386 17:03:25 -877.714013 1.6675 BFGS: 387 17:03:25 -877.961934 1.6404 BFGS: 388 17:03:25 -878.205810 1.6134 BFGS: 389 17:03:25 -878.445655 1.5866 BFGS: 390 17:03:25 -878.681481 1.5598 BFGS: 391 17:03:25 -878.913303 1.5331 BFGS: 392 17:03:25 -879.141135 1.5065 BFGS: 393 17:03:25 -879.364991 1.4800 BFGS: 394 17:03:25 -879.584883 1.4536 BFGS: 395 17:03:26 -879.800827 1.4273 BFGS: 396 17:03:26 -880.012835 1.4011 BFGS: 397 17:03:26 -880.220921 1.3749 BFGS: 398 17:03:26 -880.425101 1.3489 BFGS: 399 17:03:26 -880.625386 1.3230 BFGS: 400 17:03:26 -880.821790 1.2971 BFGS: 401 17:03:26 -881.014328 1.2714 BFGS: 402 17:03:26 -881.203014 1.2457 BFGS: 403 17:03:26 -881.387860 1.2201 BFGS: 404 17:03:26 -881.568880 1.1947 BFGS: 405 17:03:27 -881.746089 1.1693 BFGS: 406 17:03:27 -881.919499 1.1440 BFGS: 407 17:03:27 -882.089124 1.1188 BFGS: 408 17:03:27 -882.254978 1.0937 BFGS: 409 17:03:27 -882.417074 1.0686 BFGS: 410 17:03:27 -882.575426 1.0437 BFGS: 411 17:03:27 -882.730047 1.0189 BFGS: 412 17:03:27 -882.880950 0.9941 BFGS: 413 17:03:27 -883.028150 0.9695 BFGS: 414 17:03:27 -883.171659 0.9449 BFGS: 415 17:03:27 -883.311490 0.9204 BFGS: 416 17:03:27 -883.447657 0.8960 BFGS: 417 17:03:27 -883.580174 0.8717 BFGS: 418 17:03:28 -883.709052 0.8475 BFGS: 419 17:03:28 -883.834307 0.8233 BFGS: 420 17:03:28 -883.955950 0.7993 BFGS: 421 17:03:28 -884.073995 0.7753 BFGS: 422 17:03:28 -884.188455 0.7515 BFGS: 423 17:03:28 -884.299343 0.7277 BFGS: 424 17:03:28 -884.406672 0.7040 BFGS: 425 17:03:28 -884.510456 0.6804 BFGS: 426 17:03:28 -884.610706 0.6569 BFGS: 427 17:03:28 -884.707436 0.6334 BFGS: 428 17:03:28 -884.800660 0.6101 BFGS: 429 17:03:28 -884.890389 0.5868 BFGS: 430 17:03:29 -884.976636 0.5636 BFGS: 431 17:03:29 -885.059415 0.5405 BFGS: 432 17:03:29 -885.138738 0.5175 BFGS: 433 17:03:29 -885.214618 0.4946 BFGS: 434 17:03:29 -885.287067 0.4718 BFGS: 435 17:03:29 -885.356098 0.4490 BFGS: 436 17:03:29 -885.421723 0.4263 BFGS: 437 17:03:29 -885.483954 0.4037 BFGS: 438 17:03:29 -885.542803 0.3812 BFGS: 439 17:03:29 -885.598281 0.3588 BFGS: 440 17:03:29 -885.650400 0.3364 BFGS: 441 17:03:29 -885.699171 0.3141 BFGS: 442 17:03:29 -885.744607 0.2919 BFGS: 443 17:03:30 -885.786716 0.2697 BFGS: 444 17:03:30 -885.825511 0.2477 BFGS: 445 17:03:30 -885.861003 0.2257 BFGS: 446 17:03:30 -885.893200 0.2037 BFGS: 447 17:03:30 -885.922115 0.1819 BFGS: 448 17:03:30 -885.947758 0.1601 BFGS: 449 17:03:30 -885.970138 0.1383 BFGS: 450 17:03:30 -885.989265 0.1167 BFGS: 451 17:03:30 -886.005149 0.0951 BFGS: 452 17:03:30 -886.017801 0.0736 BFGS: 453 17:03:30 -886.027229 0.0521 BFGS: 454 17:03:30 -886.033444 0.0307 BFGS: 455 17:03:31 -886.036454 0.0094 BFGS: 456 17:03:31 -886.036766 0.0018 BFGS: 457 17:03:31 -886.036767 0.0016 BFGS: 458 17:03:31 -886.036771 0.0007 BFGS: 459 17:03:31 -886.036771 0.0005 BFGS: 460 17:03:31 -886.036771 0.0003 BFGS: 461 17:03:31 -886.036771 0.0002 BFGS: 462 17:03:31 -886.036771 0.0001 BFGS: 463 17:03:31 -886.036771 0.0000 BFGS: 464 17:03:31 -886.036771 0.0000 BFGS: 465 17:03:31 -886.036771 0.0000 BFGS: 466 17:03:31 -886.036771 0.0000 BFGS: 467 17:03:32 -886.036771 0.0000 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 17:03:53 -708.311611 10.7081 BFGS: 1 17:03:54 -710.976604 10.6187 BFGS: 2 17:03:54 -713.161462 10.5410 BFGS: 3 17:03:54 -715.145867 10.4683 BFGS: 4 17:03:54 -717.016406 10.3985 BFGS: 5 17:03:54 -718.811016 10.3306 BFGS: 6 17:03:54 -720.549834 10.2640 BFGS: 7 17:03:54 -722.244968 10.1985 BFGS: 8 17:03:54 -723.904363 10.1338 BFGS: 9 17:03:55 -725.533564 10.0698 BFGS: 10 17:03:55 -727.136626 10.0065 BFGS: 11 17:03:55 -728.716612 9.9437 BFGS: 12 17:03:55 -730.275895 9.8813 BFGS: 13 17:03:55 -731.816358 9.8194 BFGS: 14 17:03:55 -733.339523 9.7579 BFGS: 15 17:03:55 -734.846637 9.6968 BFGS: 16 17:03:55 -736.338736 9.6360 BFGS: 17 17:03:55 -737.816685 9.5755 BFGS: 18 17:03:55 -739.281219 9.5154 BFGS: 19 17:03:56 -740.732963 9.4555 BFGS: 20 17:03:56 -742.172451 9.3960 BFGS: 21 17:03:56 -743.600147 9.3367 BFGS: 22 17:03:56 -745.016451 9.2777 BFGS: 23 17:03:56 -746.421715 9.2190 BFGS: 24 17:03:56 -747.816246 9.1605 BFGS: 25 17:03:56 -749.200316 9.1023 BFGS: 26 17:03:56 -750.574166 9.0443 BFGS: 27 17:03:56 -751.938010 8.9866 BFGS: 28 17:03:56 -753.292042 8.9292 BFGS: 29 17:03:56 -754.636436 8.8720 BFGS: 30 17:03:56 -755.971349 8.8150 BFGS: 31 17:03:57 -757.296927 8.7583 BFGS: 32 17:03:57 -758.613302 8.7018 BFGS: 33 17:03:57 -759.920597 8.6456 BFGS: 34 17:03:57 -761.218926 8.5896 BFGS: 35 17:03:57 -762.508398 8.5339 BFGS: 36 17:03:57 -763.789114 8.4784 BFGS: 37 17:03:57 -765.061173 8.4232 BFGS: 38 17:03:57 -766.324667 8.3683 BFGS: 39 17:03:57 -767.579690 8.3137 BFGS: 40 17:03:57 -768.826332 8.2594 BFGS: 41 17:03:57 -770.064651 8.2048 BFGS: 42 17:03:57 -771.294486 8.1504 BFGS: 43 17:03:58 -772.515859 8.0962 BFGS: 44 17:03:58 -773.728835 8.0421 BFGS: 45 17:03:58 -774.933470 7.9883 BFGS: 46 17:03:58 -776.129819 7.9347 BFGS: 47 17:03:58 -777.317932 7.8812 BFGS: 48 17:03:58 -778.497857 7.8280 BFGS: 49 17:03:58 -779.669641 7.7749 BFGS: 50 17:03:58 -780.833328 7.7220 BFGS: 51 17:03:58 -781.988960 7.6693 BFGS: 52 17:03:58 -783.136577 7.6168 BFGS: 53 17:03:58 -784.276220 7.5645 BFGS: 54 17:03:58 -785.407927 7.5124 BFGS: 55 17:03:59 -786.531735 7.4604 BFGS: 56 17:03:59 -787.647680 7.4087 BFGS: 57 17:03:59 -788.755796 7.3571 BFGS: 58 17:03:59 -789.856119 7.3057 BFGS: 59 17:03:59 -790.948681 7.2545 BFGS: 60 17:03:59 -792.033516 7.2034 BFGS: 61 17:03:59 -793.110655 7.1525 BFGS: 62 17:03:59 -794.180129 7.1019 BFGS: 63 17:03:59 -795.241971 7.0513 BFGS: 64 17:03:59 -796.296209 7.0010 BFGS: 65 17:03:59 -797.342875 6.9508 BFGS: 66 17:03:59 -798.381997 6.9009 BFGS: 67 17:04:00 -799.413605 6.8511 BFGS: 68 17:04:00 -800.437727 6.8014 BFGS: 69 17:04:00 -801.454393 6.7520 BFGS: 70 17:04:00 -802.463630 6.7027 BFGS: 71 17:04:00 -803.465465 6.6536 BFGS: 72 17:04:00 -804.459928 6.6046 BFGS: 73 17:04:00 -805.447044 6.5558 BFGS: 74 17:04:00 -806.426841 6.5072 BFGS: 75 17:04:00 -807.399346 6.4588 BFGS: 76 17:04:00 -808.364586 6.4105 BFGS: 77 17:04:00 -809.322586 6.3624 BFGS: 78 17:04:00 -810.273374 6.3145 BFGS: 79 17:04:01 -811.216976 6.2667 BFGS: 80 17:04:01 -812.153417 6.2191 BFGS: 81 17:04:01 -813.082723 6.1717 BFGS: 82 17:04:01 -814.004921 6.1245 BFGS: 83 17:04:01 -814.920035 6.0774 BFGS: 84 17:04:01 -815.828091 6.0304 BFGS: 85 17:04:01 -816.729114 5.9837 BFGS: 86 17:04:01 -817.623130 5.9371 BFGS: 87 17:04:01 -818.510163 5.8906 BFGS: 88 17:04:01 -819.390239 5.8444 BFGS: 89 17:04:01 -820.263382 5.7983 BFGS: 90 17:04:01 -821.129617 5.7523 BFGS: 91 17:04:02 -821.988969 5.7065 BFGS: 92 17:04:02 -822.841462 5.6609 BFGS: 93 17:04:02 -823.687120 5.6154 BFGS: 94 17:04:02 -824.525968 5.5701 BFGS: 95 17:04:02 -825.358031 5.5250 BFGS: 96 17:04:02 -826.183332 5.4800 BFGS: 97 17:04:02 -827.001895 5.4352 BFGS: 98 17:04:02 -827.813745 5.3905 BFGS: 99 17:04:02 -828.618905 5.3460 BFGS: 100 17:04:02 -829.417400 5.3016 BFGS: 101 17:04:02 -830.209252 5.2574 BFGS: 102 17:04:02 -830.994486 5.2134 BFGS: 103 17:04:03 -831.773125 5.1695 BFGS: 104 17:04:03 -832.545193 5.1258 BFGS: 105 17:04:03 -833.310713 5.0822 BFGS: 106 17:04:03 -834.069709 5.0388 BFGS: 107 17:04:03 -834.822203 4.9956 BFGS: 108 17:04:03 -835.568219 4.9525 BFGS: 109 17:04:03 -836.307781 4.9095 BFGS: 110 17:04:03 -837.040911 4.8667 BFGS: 111 17:04:03 -837.767632 4.8241 BFGS: 112 17:04:03 -838.487967 4.7816 BFGS: 113 17:04:03 -839.201939 4.7392 BFGS: 114 17:04:03 -839.909571 4.6970 BFGS: 115 17:04:04 -840.610886 4.6550 BFGS: 116 17:04:04 -841.305906 4.6131 BFGS: 117 17:04:04 -841.994654 4.5714 BFGS: 118 17:04:04 -842.677152 4.5298 BFGS: 119 17:04:04 -843.353423 4.4883 BFGS: 120 17:04:04 -844.023490 4.4470 BFGS: 121 17:04:04 -844.687374 4.4059 BFGS: 122 17:04:04 -845.345097 4.3649 BFGS: 123 17:04:04 -845.996683 4.3240 BFGS: 124 17:04:04 -846.642152 4.2833 BFGS: 125 17:04:04 -847.281528 4.2428 BFGS: 126 17:04:04 -847.914832 4.2024 BFGS: 127 17:04:04 -848.542087 4.1621 BFGS: 128 17:04:05 -849.163313 4.1220 BFGS: 129 17:04:05 -849.778533 4.0820 BFGS: 130 17:04:05 -850.387768 4.0422 BFGS: 131 17:04:05 -850.991041 4.0025 BFGS: 132 17:04:05 -851.588372 3.9630 BFGS: 133 17:04:05 -852.179784 3.9236 BFGS: 134 17:04:05 -852.765298 3.8843 BFGS: 135 17:04:05 -853.344935 3.8452 BFGS: 136 17:04:05 -853.918716 3.8062 BFGS: 137 17:04:05 -854.486663 3.7674 BFGS: 138 17:04:05 -855.048796 3.7287 BFGS: 139 17:04:05 -855.605136 3.6901 BFGS: 140 17:04:06 -856.155705 3.6517 BFGS: 141 17:04:06 -856.700521 3.6134 BFGS: 142 17:04:06 -857.239607 3.5753 BFGS: 143 17:04:06 -857.772981 3.5373 BFGS: 144 17:04:06 -858.300664 3.4994 BFGS: 145 17:04:06 -858.822676 3.4616 BFGS: 146 17:04:06 -859.339036 3.4240 BFGS: 147 17:04:06 -859.849764 3.3865 BFGS: 148 17:04:06 -860.354879 3.3491 BFGS: 149 17:04:06 -860.854400 3.3118 BFGS: 150 17:04:06 -861.348348 3.2747 BFGS: 151 17:04:06 -861.836739 3.2377 BFGS: 152 17:04:07 -862.319594 3.2008 BFGS: 153 17:04:07 -862.796931 3.1641 BFGS: 154 17:04:07 -863.268768 3.1274 BFGS: 155 17:04:07 -863.735125 3.0909 BFGS: 156 17:04:07 -864.196018 3.0545 BFGS: 157 17:04:07 -864.651468 3.0182 BFGS: 158 17:04:07 -865.101491 2.9821 BFGS: 159 17:04:07 -865.546107 2.9461 BFGS: 160 17:04:07 -865.985333 2.9102 BFGS: 161 17:04:07 -866.419189 2.8744 BFGS: 162 17:04:07 -866.847691 2.8387 BFGS: 163 17:04:07 -867.270859 2.8032 BFGS: 164 17:04:08 -867.688712 2.7678 BFGS: 165 17:04:08 -868.101268 2.7325 BFGS: 166 17:04:08 -868.508546 2.6974 BFGS: 167 17:04:08 -868.910565 2.6624 BFGS: 168 17:04:08 -869.307347 2.6275 BFGS: 169 17:04:08 -869.698909 2.5928 BFGS: 170 17:04:08 -870.085274 2.5582 BFGS: 171 17:04:08 -870.466463 2.5237 BFGS: 172 17:04:08 -870.842496 2.4895 BFGS: 173 17:04:08 -871.213398 2.4553 BFGS: 174 17:04:08 -871.579191 2.4214 BFGS: 175 17:04:08 -871.939900 2.3876 BFGS: 176 17:04:09 -872.295551 2.3540 BFGS: 177 17:04:09 -872.646170 2.3206 BFGS: 178 17:04:09 -872.991786 2.2875 BFGS: 179 17:04:09 -873.332429 2.2545 BFGS: 180 17:04:09 -873.668130 2.2218 BFGS: 181 17:04:09 -873.998923 2.1893 BFGS: 182 17:04:09 -874.324844 2.1570 BFGS: 183 17:04:09 -874.645931 2.1251 BFGS: 184 17:04:09 -874.962226 2.0934 BFGS: 185 17:04:09 -875.273773 2.0621 BFGS: 186 17:04:09 -875.580587 2.0303 BFGS: 187 17:04:09 -875.882571 1.9981 BFGS: 188 17:04:09 -876.179746 1.9660 BFGS: 189 17:04:10 -876.472126 1.9341 BFGS: 190 17:04:10 -876.759730 1.9022 BFGS: 191 17:04:10 -877.042572 1.8705 BFGS: 192 17:04:10 -877.320671 1.8389 BFGS: 193 17:04:10 -877.594044 1.8074 BFGS: 194 17:04:10 -877.862708 1.7760 BFGS: 195 17:04:10 -878.126681 1.7447 BFGS: 196 17:04:10 -878.385979 1.7136 BFGS: 197 17:04:10 -878.640621 1.6826 BFGS: 198 17:04:10 -878.890624 1.6517 BFGS: 199 17:04:10 -879.136004 1.6209 BFGS: 200 17:04:10 -879.376780 1.5902 BFGS: 201 17:04:11 -879.612969 1.5597 BFGS: 202 17:04:11 -879.844587 1.5292 BFGS: 203 17:04:11 -880.071654 1.4989 BFGS: 204 17:04:11 -880.294184 1.4687 BFGS: 205 17:04:11 -880.512197 1.4386 BFGS: 206 17:04:11 -880.725708 1.4086 BFGS: 207 17:04:11 -880.934736 1.3788 BFGS: 208 17:04:11 -881.139297 1.3490 BFGS: 209 17:04:11 -881.339408 1.3194 BFGS: 210 17:04:11 -881.535087 1.2899 BFGS: 211 17:04:11 -881.726350 1.2605 BFGS: 212 17:04:11 -881.913214 1.2312 BFGS: 213 17:04:12 -882.095697 1.2021 BFGS: 214 17:04:12 -882.273815 1.1730 BFGS: 215 17:04:12 -882.447585 1.1441 BFGS: 216 17:04:12 -882.617023 1.1152 BFGS: 217 17:04:12 -882.782148 1.0865 BFGS: 218 17:04:12 -882.942974 1.0579 BFGS: 219 17:04:12 -883.099520 1.0294 BFGS: 220 17:04:12 -883.251802 1.0010 BFGS: 221 17:04:12 -883.399836 0.9727 BFGS: 222 17:04:12 -883.543638 0.9446 BFGS: 223 17:04:12 -883.683226 0.9165 BFGS: 224 17:04:12 -883.818616 0.8886 BFGS: 225 17:04:13 -883.949824 0.8608 BFGS: 226 17:04:13 -884.076867 0.8330 BFGS: 227 17:04:13 -884.199761 0.8054 BFGS: 228 17:04:13 -884.318522 0.7779 BFGS: 229 17:04:13 -884.433166 0.7505 BFGS: 230 17:04:13 -884.543711 0.7232 BFGS: 231 17:04:13 -884.650171 0.6961 BFGS: 232 17:04:13 -884.752563 0.6690 BFGS: 233 17:04:13 -884.850904 0.6420 BFGS: 234 17:04:13 -884.945208 0.6152 BFGS: 235 17:04:13 -885.035493 0.5884 BFGS: 236 17:04:13 -885.121774 0.5618 BFGS: 237 17:04:13 -885.204067 0.5352 BFGS: 238 17:04:14 -885.282387 0.5088 BFGS: 239 17:04:14 -885.356751 0.4825 BFGS: 240 17:04:14 -885.427172 0.4562 BFGS: 241 17:04:14 -885.493668 0.4301 BFGS: 242 17:04:14 -885.556251 0.4041 BFGS: 243 17:04:14 -885.614937 0.3781 BFGS: 244 17:04:14 -885.669740 0.3523 BFGS: 245 17:04:14 -885.720674 0.3266 BFGS: 246 17:04:14 -885.767753 0.3009 BFGS: 247 17:04:14 -885.810990 0.2753 BFGS: 248 17:04:14 -885.850399 0.2499 BFGS: 249 17:04:14 -885.885994 0.2245 BFGS: 250 17:04:15 -885.917786 0.1992 BFGS: 251 17:04:15 -885.945789 0.1740 BFGS: 252 17:04:15 -885.970016 0.1488 BFGS: 253 17:04:15 -885.990479 0.1238 BFGS: 254 17:04:15 -886.007190 0.0988 BFGS: 255 17:04:15 -886.020162 0.0740 BFGS: 256 17:04:15 -886.029406 0.0492 BFGS: 257 17:04:15 -886.034935 0.0245 BFGS: 258 17:04:15 -886.036759 0.0030 BFGS: 259 17:04:15 -886.036761 0.0027 BFGS: 260 17:04:15 -886.036771 0.0005 BFGS: 261 17:04:15 -886.036771 0.0003 BFGS: 262 17:04:16 -886.036771 0.0002 BFGS: 263 17:04:16 -886.036771 0.0001 BFGS: 264 17:04:16 -886.036771 0.0001 BFGS: 265 17:04:16 -886.036771 0.0001 BFGS: 266 17:04:16 -886.036771 0.0000 BFGS: 267 17:04:16 -886.036771 0.0000 BFGS: 268 17:04:16 -886.036771 0.0000 BFGS: 269 17:04:16 -886.036771 0.0000 BFGS: 270 17:04:16 -886.036771 0.0000 BFGS: 271 17:04:16 -886.036771 0.0000 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