element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:22:01 -284.667175 17.163986 BFGS: 1 16:22:01 -289.300789 15.889141 BFGS: 2 16:22:02 -291.799788 15.260165 BFGS: 3 16:22:02 -294.015044 15.212441 BFGS: 4 16:22:02 -296.122906 14.822854 BFGS: 5 16:22:03 -298.202581 14.494139 BFGS: 6 16:22:03 -300.234204 14.224368 BFGS: 7 16:22:04 -302.143999 13.493413 BFGS: 8 16:22:04 -304.013859 13.054405 BFGS: 9 16:22:04 -305.793158 12.523985 BFGS: 10 16:22:04 -307.499065 11.896810 BFGS: 11 16:22:05 -309.172264 11.359018 BFGS: 12 16:22:05 -310.852019 10.841070 BFGS: 13 16:22:05 -312.547512 10.309105 BFGS: 14 16:22:06 -314.353959 9.884930 BFGS: 15 16:22:06 -316.377252 9.521109 BFGS: 16 16:22:06 -318.852787 9.585595 BFGS: 17 16:22:06 -321.927598 10.127095 BFGS: 18 16:22:06 -325.872856 11.148631 BFGS: 19 16:22:07 -328.580118 15.912972 BFGS: 20 16:22:07 -334.013686 15.669890 BFGS: 21 16:22:07 -338.509035 22.896596 BFGS: 22 16:22:07 -344.853541 19.360701 BFGS: 23 16:22:08 -350.949546 20.820642 BFGS: 24 16:22:08 -356.978043 22.385683 BFGS: 25 16:22:08 -362.779190 23.839074 BFGS: 26 16:22:08 -368.350046 25.180309 BFGS: 27 16:22:09 -373.750392 26.402606 BFGS: 28 16:22:09 -379.047877 27.519347 BFGS: 29 16:22:09 -384.305188 28.561675 BFGS: 30 16:22:09 -389.549534 29.536111 BFGS: 31 16:22:10 -394.792503 30.456457 BFGS: 32 16:22:10 -400.029221 31.345964 BFGS: 33 16:22:10 -405.257293 32.140245 BFGS: 34 16:22:11 -410.476152 32.916886 BFGS: 35 16:22:11 -415.681599 33.624264 BFGS: 36 16:22:11 -420.847059 34.295325 BFGS: 37 16:22:11 -425.963917 34.920203 BFGS: 38 16:22:12 -431.035968 35.501890 BFGS: 39 16:22:12 -436.015742 36.033072 BFGS: 40 16:22:13 -440.898700 36.516016 BFGS: 41 16:22:13 -445.658047 36.948278 BFGS: 42 16:22:14 -450.281748 37.312824 BFGS: 43 16:22:14 -454.762196 37.650313 BFGS: 44 16:22:14 -459.073669 37.933706 BFGS: 45 16:22:15 -463.208229 38.165229 BFGS: 46 16:22:15 -467.179927 38.334683 BFGS: 47 16:22:15 -471.002729 38.476210 BFGS: 48 16:22:16 -474.697395 38.577065 BFGS: 49 16:22:16 -478.284014 38.627840 BFGS: 50 16:22:16 -481.786841 38.641368 BFGS: 51 16:22:16 -485.218945 38.617719 BFGS: 52 16:22:17 -488.604019 38.561262 BFGS: 53 16:22:17 -491.958199 38.490625 BFGS: 54 16:22:18 -495.292059 38.428444 BFGS: 55 16:22:18 -498.615355 38.369205 BFGS: 56 16:22:19 -501.942957 38.332826 BFGS: 57 16:22:19 -505.281500 38.266374 BFGS: 58 16:22:20 -508.651451 38.186939 BFGS: 59 16:22:20 -512.045030 38.086759 BFGS: 60 16:22:21 -515.466264 38.033403 BFGS: 61 16:22:21 -518.890407 37.889912 BFGS: 62 16:22:21 -522.327554 37.690230 BFGS: 63 16:22:22 -525.775942 37.402530 BFGS: 64 16:22:22 -529.257395 37.042868 BFGS: 65 16:22:23 -532.781049 36.565140 BFGS: 66 16:22:23 -536.195080 36.112093 BFGS: 67 16:22:24 -539.505495 37.124109 BFGS: 68 16:22:24 -542.688081 38.069599 BFGS: 69 16:22:24 -545.753599 38.981151 BFGS: 70 16:22:25 -548.711999 39.829965 BFGS: 71 16:22:25 -551.581659 40.636307 BFGS: 72 16:22:26 -554.380272 41.353372 BFGS: 73 16:22:26 -557.121813 42.031637 BFGS: 74 16:22:27 -559.827877 42.701674 BFGS: 75 16:22:27 -562.512593 45.714186 BFGS: 76 16:22:28 -565.183309 48.744403 BFGS: 77 16:22:28 -567.847065 51.844397 BFGS: 78 16:22:29 -570.501868 54.952986 BFGS: 79 16:22:30 -573.150941 58.110450 BFGS: 80 16:22:30 -575.794930 61.224520 BFGS: 81 16:22:31 -578.411568 64.398417 BFGS: 82 16:22:31 -580.998738 67.417631 BFGS: 83 16:22:31 -583.520703 70.467359 BFGS: 84 16:22:32 -585.998532 73.290706 BFGS: 85 16:22:32 -588.354551 75.997663 BFGS: 86 16:22:33 -590.620579 78.611330 BFGS: 87 16:22:33 -592.735597 80.729732 BFGS: 88 16:22:33 -594.737119 83.189660 BFGS: 89 16:22:34 -596.585002 84.527253 BFGS: 90 16:22:34 -598.343791 86.923756 BFGS: 91 16:22:34 -599.972616 87.860800 BFGS: 92 16:22:35 -601.520500 89.635159 BFGS: 93 16:22:35 -602.982230 90.635209 BFGS: 94 16:22:35 -604.381148 91.913934 BFGS: 95 16:22:36 -605.726406 92.845366 BFGS: 96 16:22:36 -607.033513 93.837963 BFGS: 97 16:22:36 -608.309550 94.665806 BFGS: 98 16:22:37 -609.562239 95.495098 BFGS: 99 16:22:37 -610.800134 96.228086 BFGS: 100 16:22:37 -612.025541 96.923157 BFGS: 101 16:22:37 -613.243785 97.566868 BFGS: 102 16:22:38 -614.454853 98.164276 BFGS: 103 16:22:38 -615.659055 98.713065 BFGS: 104 16:22:38 -616.856765 99.216411 BFGS: 105 16:22:38 -618.048333 99.669192 BFGS: 106 16:22:38 -619.235471 100.071469 BFGS: 107 16:22:38 -620.415023 100.448646 BFGS: 108 16:22:38 -621.589421 102.057001 BFGS: 109 16:22:38 -622.757701 103.667515 BFGS: 110 16:22:38 -623.921434 105.286107 BFGS: 111 16:22:38 -625.078919 106.846318 BFGS: 112 16:22:38 -626.229227 108.423253 BFGS: 113 16:22:39 -627.371828 109.916879 BFGS: 114 16:22:39 -628.507835 111.484698 BFGS: 115 16:22:39 -629.634943 112.870791 BFGS: 116 16:22:39 -630.752897 114.427083 BFGS: 117 16:22:40 -631.859018 115.633739 BFGS: 118 16:22:40 -632.955133 117.232446 BFGS: 119 16:22:41 -634.037506 118.277215 BFGS: 120 16:22:41 -635.108510 119.700616 BFGS: 121 16:22:41 -636.164292 120.785668 BFGS: 122 16:22:41 -637.205777 121.891586 BFGS: 123 16:22:42 -638.230887 123.002063 BFGS: 124 16:22:42 -639.242406 123.721361 BFGS: 125 16:22:42 -640.235270 124.891630 BFGS: 126 16:22:43 -641.214424 124.955061 BFGS: 127 16:22:43 -642.172541 126.254373 BFGS: 128 16:22:43 -643.116859 125.893402 BFGS: 129 16:22:44 -644.053300 126.538014 BFGS: 130 16:22:44 -644.985171 126.154364 BFGS: 131 16:22:44 -645.934133 125.933069 BFGS: 132 16:22:45 -646.905994 125.288733 BFGS: 133 16:22:45 -647.949120 123.934017 BFGS: 134 16:22:45 -648.960001 122.932392 BFGS: 135 16:22:45 -649.892370 121.061312 BFGS: 136 16:22:45 -650.836953 119.702797 BFGS: 137 16:22:45 -651.761150 117.914226 BFGS: 138 16:22:45 -652.666605 117.677596 BFGS: 139 16:22:46 -653.560166 117.815535 BFGS: 140 16:22:46 -654.435463 117.807760 BFGS: 141 16:22:46 -655.301990 117.686133 BFGS: 142 16:22:46 -656.159377 117.491099 BFGS: 143 16:22:46 -657.011600 117.218610 BFGS: 144 16:22:46 -657.858037 116.896610 BFGS: 145 16:22:46 -658.700074 116.532687 BFGS: 146 16:22:47 -659.540785 116.130937 BFGS: 147 16:22:47 -660.379925 115.693468 BFGS: 148 16:22:47 -661.218797 115.223074 BFGS: 149 16:22:47 -662.057535 114.720236 BFGS: 150 16:22:47 -662.896947 114.185816 BFGS: 151 16:22:48 -663.737113 113.619692 BFGS: 152 16:22:48 -664.578657 113.022229 BFGS: 153 16:22:48 -665.421679 112.404158 BFGS: 154 16:22:48 -666.266283 111.735401 BFGS: 155 16:22:49 -667.112760 111.045477 BFGS: 156 16:22:49 -667.960648 110.333898 BFGS: 157 16:22:49 -668.812052 109.579846 BFGS: 158 16:22:49 -669.665804 108.816390 BFGS: 159 16:22:49 -670.520714 107.999158 BFGS: 160 16:22:49 -671.380386 107.154529 BFGS: 161 16:22:49 -672.241043 106.269449 BFGS: 162 16:22:49 -673.106668 105.366555 BFGS: 163 16:22:49 -673.971865 104.423765 BFGS: 164 16:22:50 -674.843377 103.472208 BFGS: 165 16:22:50 -675.712905 102.486054 BFGS: 166 16:22:50 -676.589980 101.468834 BFGS: 167 16:22:50 -677.465294 100.430781 BFGS: 168 16:22:50 -678.347390 99.380483 BFGS: 169 16:22:50 -679.224921 98.276267 BFGS: 170 16:22:50 -680.112457 97.175032 BFGS: 171 16:22:51 -680.994176 96.017932 BFGS: 172 16:22:51 -681.884699 94.870140 BFGS: 173 16:22:51 -682.769363 93.673540 BFGS: 174 16:22:51 -683.661333 92.460243 BFGS: 175 16:22:51 -684.549112 91.226806 BFGS: 176 16:22:52 -685.442510 89.966236 BFGS: 177 16:22:52 -686.331987 88.676985 BFGS: 178 16:22:52 -687.224932 87.374943 BFGS: 179 16:22:52 -688.114831 86.100049 BFGS: 180 16:22:52 -688.999999 84.760542 BFGS: 181 16:22:52 -689.892110 83.403841 BFGS: 182 16:22:52 -690.778684 82.019859 BFGS: 183 16:22:52 -691.666574 80.636993 BFGS: 184 16:22:53 -692.548691 79.242141 BFGS: 185 16:22:53 -693.429179 77.831520 BFGS: 186 16:22:53 -694.305762 76.390905 BFGS: 187 16:22:53 -695.179562 75.287567 BFGS: 188 16:22:53 -696.048239 74.763364 BFGS: 189 16:22:53 -696.912264 74.189477 BFGS: 190 16:22:53 -697.768742 73.608292 BFGS: 191 16:22:53 -698.618860 72.989633 BFGS: 192 16:22:53 -699.462562 72.361814 BFGS: 193 16:22:53 -700.298755 71.697680 BFGS: 194 16:22:53 -701.127303 71.023578 BFGS: 195 16:22:53 -701.947295 70.312353 BFGS: 196 16:22:53 -702.757703 69.600512 BFGS: 197 16:22:53 -703.558458 68.850175 BFGS: 198 16:22:53 -704.349536 68.093256 BFGS: 199 16:22:53 -705.128873 67.311034 BFGS: 200 16:22:53 -705.896476 66.516114 BFGS: 201 16:22:54 -706.651411 65.698364 BFGS: 202 16:22:54 -707.393148 64.869449 BFGS: 203 16:22:54 -708.120900 64.019841 BFGS: 204 16:22:54 -708.834068 63.159348 BFGS: 205 16:22:54 -709.531985 62.290600 BFGS: 206 16:22:54 -710.214674 61.400189 BFGS: 207 16:22:54 -710.880603 60.507183 BFGS: 208 16:22:54 -711.530063 59.582706 BFGS: 209 16:22:54 -712.160078 58.659398 BFGS: 210 16:22:54 -712.771648 57.715800 BFGS: 211 16:22:54 -713.363256 56.765697 BFGS: 212 16:22:54 -713.934915 55.801736 BFGS: 213 16:22:54 -714.485746 54.828281 BFGS: 214 16:22:54 -715.015518 53.843035 BFGS: 215 16:22:54 -715.523757 52.846861 BFGS: 216 16:22:54 -716.010346 51.838632 BFGS: 217 16:22:54 -716.475368 50.814345 BFGS: 218 16:22:55 -716.918310 49.786166 BFGS: 219 16:22:55 -717.341257 48.731391 BFGS: 220 16:22:55 -717.744584 47.659829 BFGS: 221 16:22:55 -718.130959 46.560457 BFGS: 222 16:22:55 -718.503800 45.426967 BFGS: 223 16:22:55 -718.869327 44.244865 BFGS: 224 16:22:55 -719.236053 42.993874 BFGS: 225 16:22:55 -719.623350 41.618810 BFGS: 226 16:22:55 -720.059054 40.102242 BFGS: 227 16:22:55 -720.613087 38.157024 BFGS: 228 16:22:55 -721.460383 35.189253 BFGS: 229 16:22:55 -722.126998 34.669056 BFGS: 230 16:22:55 -722.704291 34.872730 BFGS: 231 16:22:55 -723.268160 34.913975 BFGS: 232 16:22:55 -723.836205 34.827742 BFGS: 233 16:22:55 -724.414057 34.637157 BFGS: 234 16:22:55 -725.005122 34.353181 BFGS: 235 16:22:56 -725.610930 33.979935 BFGS: 236 16:22:56 -726.232285 33.518093 BFGS: 237 16:22:56 -726.869417 32.966954 BFGS: 238 16:22:56 -727.522681 32.316442 BFGS: 239 16:22:56 -728.178742 31.581745 BFGS: 240 16:22:56 -728.813778 30.795098 BFGS: 241 16:22:56 -729.429368 29.938466 BFGS: 242 16:22:56 -730.027820 29.019277 BFGS: 243 16:22:56 -730.609865 28.032119 BFGS: 244 16:22:56 -731.176120 26.978081 BFGS: 245 16:22:56 -731.726143 25.853859 BFGS: 246 16:22:56 -732.259969 24.654965 BFGS: 247 16:22:56 -732.775227 23.376310 BFGS: 248 16:22:56 -733.273671 22.026337 BFGS: 249 16:22:56 -733.752868 20.587695 BFGS: 250 16:22:56 -734.210361 19.060704 BFGS: 251 16:22:56 -734.645888 17.448446 BFGS: 252 16:22:57 -735.057092 15.769390 BFGS: 253 16:22:57 -735.442285 14.272183 BFGS: 254 16:22:57 -735.800691 13.920026 BFGS: 255 16:22:57 -736.129585 13.428436 BFGS: 256 16:22:57 -736.410430 12.899724 BFGS: 257 16:22:57 -736.606612 12.572282 BFGS: 258 16:22:57 -736.776214 12.476496 BFGS: 259 16:22:57 -736.933088 12.544179 BFGS: 260 16:22:57 -737.077445 12.752679 BFGS: 261 16:22:57 -737.206713 13.055668 BFGS: 262 16:22:57 -737.319544 13.435005 BFGS: 263 16:22:57 -737.412457 13.866361 BFGS: 264 16:22:57 -737.492220 14.340175 BFGS: 265 16:22:57 -737.570570 15.531951 BFGS: 266 16:22:57 -737.665583 16.917815 BFGS: 267 16:22:57 -737.800263 18.419198 BFGS: 268 16:22:57 -737.994595 20.049849 BFGS: 269 16:22:58 -738.261771 21.809184 BFGS: 270 16:22:58 -738.606772 23.678099 BFGS: 271 16:22:58 -739.024837 25.630526 BFGS: 272 16:22:58 -739.504169 27.613955 BFGS: 273 16:22:58 -740.026909 29.572300 BFGS: 274 16:22:58 -740.567813 31.475542 BFGS: 275 16:22:58 -741.174765 33.420952 BFGS: 276 16:22:58 -741.884575 35.400439 BFGS: 277 16:22:58 -742.752908 37.397391 BFGS: 278 16:22:58 -743.848297 39.349165 BFGS: 279 16:22:58 -745.211574 41.092123 BFGS: 280 16:22:58 -746.850119 42.457164 BFGS: 281 16:22:58 -748.711446 43.287934 BFGS: 282 16:22:58 -750.484338 43.550806 BFGS: 283 16:22:58 -752.292850 43.222096 BFGS: 284 16:22:58 -753.981966 41.978941 BFGS: 285 16:22:58 -755.345180 41.045885 BFGS: 286 16:22:58 -756.602322 40.186704 BFGS: 287 16:22:59 -757.578643 36.582486 BFGS: 288 16:22:59 -758.419342 38.151383 BFGS: 289 16:22:59 -759.147911 37.105407 BFGS: 290 16:22:59 -759.833645 36.634597 BFGS: 291 16:22:59 -760.505457 36.158442 BFGS: 292 16:22:59 -761.168066 35.744269 BFGS: 293 16:22:59 -761.824902 35.354055 BFGS: 294 16:22:59 -762.475958 34.979674 BFGS: 295 16:22:59 -763.118936 34.595088 BFGS: 296 16:22:59 -763.753868 34.208027 BFGS: 297 16:22:59 -764.379651 33.798404 BFGS: 298 16:22:59 -764.994215 33.352159 BFGS: 299 16:22:59 -765.596289 32.872770 BFGS: 300 16:22:59 -766.183848 32.337774 BFGS: 301 16:22:59 -766.754934 31.756063 BFGS: 302 16:22:59 -767.307581 31.134594 BFGS: 303 16:23:00 -767.840900 30.446405 BFGS: 304 16:23:00 -768.353309 29.694348 BFGS: 305 16:23:00 -768.837766 28.899742 BFGS: 306 16:23:00 -769.288661 28.059528 BFGS: 307 16:23:00 -769.707671 27.178180 BFGS: 308 16:23:00 -770.096345 26.255022 BFGS: 309 16:23:00 -770.456275 25.293974 BFGS: 310 16:23:00 -770.788749 24.292728 BFGS: 311 16:23:00 -771.095089 23.250186 BFGS: 312 16:23:00 -771.375941 22.165323 BFGS: 313 16:23:00 -771.632601 21.040640 BFGS: 314 16:23:00 -771.866236 19.877207 BFGS: 315 16:23:00 -772.078027 18.673995 BFGS: 316 16:23:00 -772.269206 17.431473 BFGS: 317 16:23:00 -772.441075 16.148878 BFGS: 318 16:23:00 -772.595041 14.825628 BFGS: 319 16:23:00 -772.732641 13.460451 BFGS: 320 16:23:01 -772.855587 12.051691 BFGS: 321 16:23:01 -772.965921 10.596845 BFGS: 322 16:23:01 -773.065280 9.115215 BFGS: 323 16:23:01 -773.154658 8.250948 BFGS: 324 16:23:01 -773.237550 8.049168 BFGS: 325 16:23:01 -773.317745 7.689897 BFGS: 326 16:23:01 -773.398627 7.153234 BFGS: 327 16:23:01 -773.483940 6.396492 BFGS: 328 16:23:01 -773.577203 5.305700 BFGS: 329 16:23:01 -773.681789 4.684129 BFGS: 330 16:23:01 -773.776920 4.052384 BFGS: 331 16:23:01 -773.821021 2.735005 BFGS: 332 16:23:01 -773.844943 1.410367 BFGS: 333 16:23:01 -773.849413 1.338260 BFGS: 334 16:23:01 -773.850664 1.352375 BFGS: 335 16:23:01 -773.852795 1.313051 BFGS: 336 16:23:01 -773.854495 1.100158 BFGS: 337 16:23:02 -773.855525 0.932634 BFGS: 338 16:23:02 -773.855951 0.899095 BFGS: 339 16:23:02 -773.856344 0.829016 BFGS: 340 16:23:02 -773.856986 0.792083 BFGS: 341 16:23:02 -773.857974 0.761691 BFGS: 342 16:23:02 -773.859404 0.684840 BFGS: 343 16:23:02 -773.861495 0.597766 BFGS: 344 16:23:02 -773.864220 0.506417 BFGS: 345 16:23:02 -773.866631 0.311466 BFGS: 346 16:23:02 -773.867699 0.159622 BFGS: 347 16:23:02 -773.867926 0.081163 BFGS: 348 16:23:02 -773.867974 0.046720 BFGS: 349 16:23:02 -773.867998 0.030503 BFGS: 350 16:23:02 -773.868009 0.013118 BFGS: 351 16:23:02 -773.868011 0.008063 BFGS: 352 16:23:02 -773.868011 0.004292 BFGS: 353 16:23:03 -773.868011 0.001270 BFGS: 354 16:23:03 -773.868011 0.000488 BFGS: 355 16:23:03 -773.868011 0.000180 BFGS: 356 16:23:03 -773.868011 0.000038 BFGS: 357 16:23:03 -773.868011 0.000005 BFGS: 358 16:23:03 -773.868011 0.000001 BFGS: 359 16:23:03 -773.868011 0.000000 BFGS: 360 16:23:03 -773.868011 0.000000 BFGS: 361 16:23:03 -773.868011 0.000000 BFGS: 362 16:23:03 -773.868011 0.000000 Minimization converged after 362 steps. Maximum force component: 4.350652619769392e-09 eV/Angstrom Maximum stress component: 3.6285337189050036e-10 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'] basis = [[3.27364631e-02 0.00000000e+00 3.09799822e-01] [9.67263537e-01 2.60396046e-30 6.90200178e-01] [5.32736463e-01 5.00000000e-01 3.09799822e-01] [4.67263537e-01 5.00000000e-01 6.90200178e-01] [6.52364691e-01 6.50990114e-31 5.42244238e-01] [3.47635309e-01 0.00000000e+00 4.57755762e-01] [1.52364691e-01 5.00000000e-01 5.42244238e-01] [8.47635309e-01 5.00000000e-01 4.57755762e-01] [2.26378907e-01 0.00000000e+00 1.83003988e-01] [7.73621093e-01 0.00000000e+00 8.16996012e-01] [7.26378907e-01 5.00000000e-01 1.83003988e-01] [2.73621093e-01 5.00000000e-01 8.16996012e-01] [8.99296599e-01 0.00000000e+00 8.39675033e-02] [1.00703401e-01 8.08419096e-32 9.16032497e-01] [3.99296599e-01 5.00000000e-01 8.39675033e-02] [6.00703401e-01 5.00000000e-01 9.16032497e-01]] cellpar = Cell([[7.2090760538908345, -8.613076376311276e-17, 1.8276591288582291], [-5.403125967111732e-18, 1.448463318646258, -9.955692768889936e-18], [-0.17438712933534004, -4.63684272101413e-17, 3.6805462518271193]]) forces = [[-3.31033093e-09 4.75326002e-26 -1.45288123e-09] [ 3.31033093e-09 -4.75326002e-26 1.45288123e-09] [-3.31033093e-09 4.75326002e-26 -1.45288123e-09] [ 3.31033093e-09 -4.75326002e-26 1.45288123e-09] [-6.90259279e-10 -5.06230761e-26 4.35065262e-09] [ 6.90259279e-10 5.06230761e-26 -4.35065262e-09] [-6.90259279e-10 -5.06230761e-26 4.35065262e-09] [ 6.90259279e-10 5.06230761e-26 -4.35065262e-09] [ 2.29732226e-09 3.54447112e-27 -1.79999757e-09] [-2.29732226e-09 -3.54561376e-27 1.79999757e-09] [ 2.29732226e-09 3.54561376e-27 -1.79999757e-09] [-2.29732226e-09 -3.54561376e-27 1.79999757e-09] [-3.77927801e-09 5.28712320e-26 -1.55146417e-09] [ 3.77927801e-09 -5.28712320e-26 1.55146417e-09] [-3.77927801e-09 5.28712320e-26 -1.55146417e-09] [ 3.77927801e-09 -5.28712320e-26 1.55146417e-09]] stress = [-1.15213537e-10 -3.62853372e-10 2.16297230e-10 -2.03643608e-25 5.18181362e-11 -2.99068105e-26] energy per atom = -48.366750709863034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0