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 09:37:32 -284.667175 17.163986 BFGS: 1 09:37:33 -289.300789 15.889141 BFGS: 2 09:37:33 -291.799788 15.260165 BFGS: 3 09:37:33 -294.015044 15.212441 BFGS: 4 09:37:33 -296.122906 14.822854 BFGS: 5 09:37:33 -298.202581 14.494139 BFGS: 6 09:37:33 -300.234204 14.224368 BFGS: 7 09:37:33 -302.143999 13.493413 BFGS: 8 09:37:33 -304.013859 13.054405 BFGS: 9 09:37:33 -305.793158 12.523985 BFGS: 10 09:37:33 -307.499065 11.896810 BFGS: 11 09:37:33 -309.172264 11.359018 BFGS: 12 09:37:33 -310.852019 10.841070 BFGS: 13 09:37:33 -312.547512 10.309105 BFGS: 14 09:37:33 -314.353959 9.884930 BFGS: 15 09:37:33 -316.377252 9.521109 BFGS: 16 09:37:33 -318.852787 9.585595 BFGS: 17 09:37:33 -321.927598 10.127095 BFGS: 18 09:37:33 -325.872856 11.148631 BFGS: 19 09:37:33 -328.580118 15.912972 BFGS: 20 09:37:33 -334.013686 15.669890 BFGS: 21 09:37:33 -338.509035 22.896596 BFGS: 22 09:37:34 -344.853541 19.360701 BFGS: 23 09:37:34 -350.949546 20.820642 BFGS: 24 09:37:34 -356.978043 22.385683 BFGS: 25 09:37:34 -362.779190 23.839074 BFGS: 26 09:37:34 -368.350046 25.180309 BFGS: 27 09:37:34 -373.750392 26.402606 BFGS: 28 09:37:34 -379.047877 27.519347 BFGS: 29 09:37:34 -384.305188 28.561675 BFGS: 30 09:37:34 -389.549534 29.536111 BFGS: 31 09:37:34 -394.792503 30.456457 BFGS: 32 09:37:34 -400.029221 31.345964 BFGS: 33 09:37:34 -405.257293 32.140245 BFGS: 34 09:37:34 -410.476152 32.916886 BFGS: 35 09:37:34 -415.681599 33.624264 BFGS: 36 09:37:34 -420.847059 34.295325 BFGS: 37 09:37:34 -425.963917 34.920203 BFGS: 38 09:37:34 -431.035968 35.501890 BFGS: 39 09:37:34 -436.015742 36.033072 BFGS: 40 09:37:34 -440.898700 36.516016 BFGS: 41 09:37:35 -445.658047 36.948278 BFGS: 42 09:37:35 -450.281748 37.312824 BFGS: 43 09:37:35 -454.762196 37.650313 BFGS: 44 09:37:35 -459.073669 37.933706 BFGS: 45 09:37:35 -463.208229 38.165229 BFGS: 46 09:37:35 -467.179927 38.334683 BFGS: 47 09:37:35 -471.002729 38.476210 BFGS: 48 09:37:35 -474.697395 38.577065 BFGS: 49 09:37:35 -478.284014 38.627840 BFGS: 50 09:37:35 -481.786841 38.641368 BFGS: 51 09:37:35 -485.218945 38.617719 BFGS: 52 09:37:36 -488.604019 38.561262 BFGS: 53 09:37:36 -491.958199 38.490625 BFGS: 54 09:37:36 -495.292059 38.428444 BFGS: 55 09:37:36 -498.615355 38.369205 BFGS: 56 09:37:36 -501.942957 38.332826 BFGS: 57 09:37:36 -505.281500 38.266374 BFGS: 58 09:37:36 -508.651451 38.186939 BFGS: 59 09:37:36 -512.045030 38.086759 BFGS: 60 09:37:36 -515.466264 38.033403 BFGS: 61 09:37:36 -518.890407 37.889912 BFGS: 62 09:37:36 -522.327554 37.690230 BFGS: 63 09:37:36 -525.775942 37.402530 BFGS: 64 09:37:36 -529.257395 37.042868 BFGS: 65 09:37:36 -532.781049 36.565140 BFGS: 66 09:37:37 -536.195080 36.112093 BFGS: 67 09:37:37 -539.505495 37.124109 BFGS: 68 09:37:37 -542.688081 38.069599 BFGS: 69 09:37:37 -545.753599 38.981151 BFGS: 70 09:37:37 -548.711999 39.829965 BFGS: 71 09:37:37 -551.581659 40.636307 BFGS: 72 09:37:37 -554.380272 41.353372 BFGS: 73 09:37:37 -557.121813 42.031637 BFGS: 74 09:37:37 -559.827877 42.701674 BFGS: 75 09:37:37 -562.512593 45.714186 BFGS: 76 09:37:37 -565.183309 48.744403 BFGS: 77 09:37:37 -567.847065 51.844397 BFGS: 78 09:37:37 -570.501868 54.952986 BFGS: 79 09:37:37 -573.150941 58.110450 BFGS: 80 09:37:38 -575.794930 61.224520 BFGS: 81 09:37:38 -578.411568 64.398417 BFGS: 82 09:37:38 -580.998738 67.417631 BFGS: 83 09:37:38 -583.520703 70.467359 BFGS: 84 09:37:38 -585.998532 73.290706 BFGS: 85 09:37:38 -588.354551 75.997663 BFGS: 86 09:37:38 -590.620579 78.611330 BFGS: 87 09:37:38 -592.735597 80.729732 BFGS: 88 09:37:38 -594.737119 83.189660 BFGS: 89 09:37:38 -596.585002 84.527253 BFGS: 90 09:37:38 -598.343791 86.923756 BFGS: 91 09:37:38 -599.972616 87.860800 BFGS: 92 09:37:38 -601.520500 89.635159 BFGS: 93 09:37:38 -602.982230 90.635209 BFGS: 94 09:37:39 -604.381148 91.913934 BFGS: 95 09:37:39 -605.726406 92.845366 BFGS: 96 09:37:39 -607.033513 93.837963 BFGS: 97 09:37:39 -608.309550 94.665806 BFGS: 98 09:37:39 -609.562239 95.495098 BFGS: 99 09:37:39 -610.800134 96.228086 BFGS: 100 09:37:39 -612.025541 96.923157 BFGS: 101 09:37:39 -613.243785 97.566868 BFGS: 102 09:37:39 -614.454853 98.164276 BFGS: 103 09:37:39 -615.659055 98.713065 BFGS: 104 09:37:39 -616.856765 99.216411 BFGS: 105 09:37:39 -618.048333 99.669192 BFGS: 106 09:37:39 -619.235471 100.071469 BFGS: 107 09:37:40 -620.415023 100.448646 BFGS: 108 09:37:40 -621.589421 102.057001 BFGS: 109 09:37:40 -622.757701 103.667515 BFGS: 110 09:37:40 -623.921434 105.286107 BFGS: 111 09:37:40 -625.078919 106.846318 BFGS: 112 09:37:40 -626.229227 108.423253 BFGS: 113 09:37:40 -627.371828 109.916879 BFGS: 114 09:37:40 -628.507835 111.484698 BFGS: 115 09:37:40 -629.634943 112.870791 BFGS: 116 09:37:40 -630.752897 114.427083 BFGS: 117 09:37:40 -631.859018 115.633739 BFGS: 118 09:37:40 -632.955133 117.232446 BFGS: 119 09:37:40 -634.037506 118.277215 BFGS: 120 09:37:41 -635.108510 119.700616 BFGS: 121 09:37:41 -636.164292 120.785668 BFGS: 122 09:37:41 -637.205777 121.891586 BFGS: 123 09:37:41 -638.230887 123.002063 BFGS: 124 09:37:41 -639.242406 123.721361 BFGS: 125 09:37:41 -640.235270 124.891630 BFGS: 126 09:37:41 -641.214424 124.955061 BFGS: 127 09:37:41 -642.172541 126.254373 BFGS: 128 09:37:41 -643.116859 125.893402 BFGS: 129 09:37:41 -644.053300 126.538014 BFGS: 130 09:37:42 -644.985171 126.154364 BFGS: 131 09:37:42 -645.934133 125.933069 BFGS: 132 09:37:42 -646.905994 125.288733 BFGS: 133 09:37:42 -647.949120 123.934017 BFGS: 134 09:37:42 -648.960001 122.932392 BFGS: 135 09:37:42 -649.892370 121.061312 BFGS: 136 09:37:42 -650.836953 119.702797 BFGS: 137 09:37:42 -651.761150 117.914226 BFGS: 138 09:37:42 -652.666605 117.677596 BFGS: 139 09:37:42 -653.560166 117.815535 BFGS: 140 09:37:42 -654.435463 117.807760 BFGS: 141 09:37:42 -655.301990 117.686133 BFGS: 142 09:37:43 -656.159377 117.491099 BFGS: 143 09:37:43 -657.011600 117.218610 BFGS: 144 09:37:43 -657.858037 116.896610 BFGS: 145 09:37:43 -658.700074 116.532687 BFGS: 146 09:37:43 -659.540785 116.130937 BFGS: 147 09:37:43 -660.379925 115.693468 BFGS: 148 09:37:43 -661.218797 115.223074 BFGS: 149 09:37:43 -662.057535 114.720236 BFGS: 150 09:37:43 -662.896947 114.185816 BFGS: 151 09:37:43 -663.737113 113.619692 BFGS: 152 09:37:43 -664.578657 113.022229 BFGS: 153 09:37:44 -665.421679 112.404158 BFGS: 154 09:37:44 -666.266283 111.735401 BFGS: 155 09:37:44 -667.112760 111.045477 BFGS: 156 09:37:44 -667.960648 110.333898 BFGS: 157 09:37:44 -668.812052 109.579846 BFGS: 158 09:37:44 -669.665804 108.816390 BFGS: 159 09:37:44 -670.520714 107.999158 BFGS: 160 09:37:44 -671.380386 107.154529 BFGS: 161 09:37:44 -672.241043 106.269449 BFGS: 162 09:37:44 -673.106668 105.366555 BFGS: 163 09:37:44 -673.971865 104.423765 BFGS: 164 09:37:45 -674.843377 103.472208 BFGS: 165 09:37:45 -675.712905 102.486054 BFGS: 166 09:37:45 -676.589980 101.468834 BFGS: 167 09:37:45 -677.465294 100.430781 BFGS: 168 09:37:45 -678.347390 99.380483 BFGS: 169 09:37:45 -679.224921 98.276267 BFGS: 170 09:37:45 -680.112457 97.175032 BFGS: 171 09:37:46 -680.994176 96.017932 BFGS: 172 09:37:46 -681.884699 94.870140 BFGS: 173 09:37:46 -682.769363 93.673540 BFGS: 174 09:37:46 -683.661333 92.460243 BFGS: 175 09:37:46 -684.549112 91.226806 BFGS: 176 09:37:47 -685.442510 89.966236 BFGS: 177 09:37:47 -686.331987 88.676985 BFGS: 178 09:37:47 -687.224932 87.374943 BFGS: 179 09:37:47 -688.114831 86.100049 BFGS: 180 09:37:47 -688.999999 84.760542 BFGS: 181 09:37:48 -689.892110 83.403841 BFGS: 182 09:37:48 -690.778684 82.019859 BFGS: 183 09:37:48 -691.666574 80.636993 BFGS: 184 09:37:48 -692.548691 79.242141 BFGS: 185 09:37:49 -693.429179 77.831520 BFGS: 186 09:37:49 -694.305762 76.390905 BFGS: 187 09:37:49 -695.179562 75.287567 BFGS: 188 09:37:49 -696.048239 74.763364 BFGS: 189 09:37:49 -696.912264 74.189477 BFGS: 190 09:37:49 -697.768742 73.608292 BFGS: 191 09:37:49 -698.618860 72.989633 BFGS: 192 09:37:50 -699.462562 72.361814 BFGS: 193 09:37:50 -700.298755 71.697680 BFGS: 194 09:37:50 -701.127303 71.023578 BFGS: 195 09:37:50 -701.947295 70.312353 BFGS: 196 09:37:50 -702.757703 69.600512 BFGS: 197 09:37:50 -703.558458 68.850175 BFGS: 198 09:37:50 -704.349536 68.093256 BFGS: 199 09:37:51 -705.128873 67.311034 BFGS: 200 09:37:51 -705.896476 66.516114 BFGS: 201 09:37:51 -706.651411 65.698364 BFGS: 202 09:37:51 -707.393148 64.869449 BFGS: 203 09:37:51 -708.120900 64.019841 BFGS: 204 09:37:51 -708.834068 63.159348 BFGS: 205 09:37:51 -709.531985 62.290600 BFGS: 206 09:37:51 -710.214674 61.400189 BFGS: 207 09:37:51 -710.880603 60.507183 BFGS: 208 09:37:52 -711.530063 59.582706 BFGS: 209 09:37:52 -712.160078 58.659398 BFGS: 210 09:37:52 -712.771648 57.715800 BFGS: 211 09:37:52 -713.363256 56.765697 BFGS: 212 09:37:52 -713.934915 55.801736 BFGS: 213 09:37:52 -714.485746 54.828281 BFGS: 214 09:37:52 -715.015518 53.843035 BFGS: 215 09:37:52 -715.523757 52.846861 BFGS: 216 09:37:52 -716.010346 51.838632 BFGS: 217 09:37:52 -716.475368 50.814345 BFGS: 218 09:37:52 -716.918310 49.786166 BFGS: 219 09:37:52 -717.341257 48.731391 BFGS: 220 09:37:52 -717.744584 47.659829 BFGS: 221 09:37:53 -718.130959 46.560457 BFGS: 222 09:37:53 -718.503800 45.426967 BFGS: 223 09:37:53 -718.869327 44.244865 BFGS: 224 09:37:53 -719.236053 42.993874 BFGS: 225 09:37:53 -719.623350 41.618810 BFGS: 226 09:37:53 -720.059054 40.102242 BFGS: 227 09:37:53 -720.613087 38.157024 BFGS: 228 09:37:53 -721.460383 35.189253 BFGS: 229 09:37:53 -722.126998 34.669056 BFGS: 230 09:37:53 -722.704291 34.872730 BFGS: 231 09:37:53 -723.268160 34.913975 BFGS: 232 09:37:53 -723.836205 34.827742 BFGS: 233 09:37:53 -724.414057 34.637157 BFGS: 234 09:37:54 -725.005122 34.353181 BFGS: 235 09:37:54 -725.610930 33.979935 BFGS: 236 09:37:54 -726.232285 33.518093 BFGS: 237 09:37:54 -726.869417 32.966954 BFGS: 238 09:37:54 -727.522681 32.316442 BFGS: 239 09:37:54 -728.178742 31.581745 BFGS: 240 09:37:54 -728.813778 30.795098 BFGS: 241 09:37:54 -729.429368 29.938466 BFGS: 242 09:37:54 -730.027820 29.019277 BFGS: 243 09:37:54 -730.609865 28.032119 BFGS: 244 09:37:54 -731.176120 26.978081 BFGS: 245 09:37:54 -731.726143 25.853859 BFGS: 246 09:37:54 -732.259969 24.654966 BFGS: 247 09:37:55 -732.775227 23.376310 BFGS: 248 09:37:55 -733.273671 22.026337 BFGS: 249 09:37:55 -733.752868 20.587695 BFGS: 250 09:37:55 -734.210361 19.060704 BFGS: 251 09:37:55 -734.645888 17.448446 BFGS: 252 09:37:55 -735.057092 15.769390 BFGS: 253 09:37:55 -735.442285 14.272183 BFGS: 254 09:37:55 -735.800691 13.920026 BFGS: 255 09:37:55 -736.129585 13.428436 BFGS: 256 09:37:56 -736.410430 12.899724 BFGS: 257 09:37:56 -736.606612 12.572282 BFGS: 258 09:37:56 -736.776214 12.476496 BFGS: 259 09:37:56 -736.933088 12.544179 BFGS: 260 09:37:56 -737.077445 12.752679 BFGS: 261 09:37:56 -737.206713 13.055668 BFGS: 262 09:37:56 -737.319544 13.435005 BFGS: 263 09:37:56 -737.412457 13.866361 BFGS: 264 09:37:57 -737.492220 14.340175 BFGS: 265 09:37:57 -737.570570 15.531951 BFGS: 266 09:37:57 -737.665583 16.917815 BFGS: 267 09:37:57 -737.800263 18.419198 BFGS: 268 09:37:57 -737.994595 20.049849 BFGS: 269 09:37:57 -738.261771 21.809184 BFGS: 270 09:37:58 -738.606772 23.678099 BFGS: 271 09:37:58 -739.024837 25.630526 BFGS: 272 09:37:58 -739.504169 27.613955 BFGS: 273 09:37:58 -740.026909 29.572300 BFGS: 274 09:37:58 -740.567813 31.475542 BFGS: 275 09:37:58 -741.174765 33.420952 BFGS: 276 09:37:58 -741.884575 35.400439 BFGS: 277 09:37:58 -742.752908 37.397391 BFGS: 278 09:37:58 -743.848297 39.349165 BFGS: 279 09:37:58 -745.211574 41.092123 BFGS: 280 09:37:58 -746.850119 42.457164 BFGS: 281 09:37:59 -748.711446 43.287934 BFGS: 282 09:37:59 -750.484338 43.550806 BFGS: 283 09:37:59 -752.292850 43.222096 BFGS: 284 09:37:59 -753.981967 41.978941 BFGS: 285 09:37:59 -755.345180 41.045883 BFGS: 286 09:37:59 -756.602322 40.186708 BFGS: 287 09:37:59 -757.578643 36.582480 BFGS: 288 09:37:59 -758.419341 38.151370 BFGS: 289 09:37:59 -759.147909 37.105388 BFGS: 290 09:37:59 -759.833642 36.634570 BFGS: 291 09:37:59 -760.505451 36.158410 BFGS: 292 09:37:59 -761.168059 35.744232 BFGS: 293 09:38:00 -761.824893 35.354014 BFGS: 294 09:38:00 -762.475947 34.979629 BFGS: 295 09:38:00 -763.118925 34.595039 BFGS: 296 09:38:00 -763.753856 34.207975 BFGS: 297 09:38:00 -764.379638 33.798349 BFGS: 298 09:38:00 -764.994203 33.352102 BFGS: 299 09:38:00 -765.596277 32.872711 BFGS: 300 09:38:00 -766.183836 32.337713 BFGS: 301 09:38:00 -766.754923 31.756001 BFGS: 302 09:38:00 -767.307572 31.134532 BFGS: 303 09:38:00 -767.840892 30.446344 BFGS: 304 09:38:00 -768.353303 29.694286 BFGS: 305 09:38:00 -768.837764 28.899680 BFGS: 306 09:38:01 -769.288661 28.059466 BFGS: 307 09:38:01 -769.707674 27.178119 BFGS: 308 09:38:01 -770.096351 26.254964 BFGS: 309 09:38:01 -770.456282 25.293919 BFGS: 310 09:38:01 -770.788758 24.292676 BFGS: 311 09:38:01 -771.095100 23.250138 BFGS: 312 09:38:01 -771.375952 22.165281 BFGS: 313 09:38:01 -771.632613 21.040605 BFGS: 314 09:38:01 -771.866248 19.877178 BFGS: 315 09:38:01 -772.078039 18.673975 BFGS: 316 09:38:01 -772.269216 17.431463 BFGS: 317 09:38:01 -772.441085 16.148879 BFGS: 318 09:38:01 -772.595049 14.825640 BFGS: 319 09:38:01 -772.732646 13.460477 BFGS: 320 09:38:02 -772.855589 12.051731 BFGS: 321 09:38:02 -772.965919 10.596901 BFGS: 322 09:38:02 -773.065276 9.115273 BFGS: 323 09:38:02 -773.154652 8.250968 BFGS: 324 09:38:02 -773.237541 8.049205 BFGS: 325 09:38:02 -773.317734 7.689947 BFGS: 326 09:38:02 -773.398615 7.153291 BFGS: 327 09:38:02 -773.483928 6.396550 BFGS: 328 09:38:02 -773.577193 5.305750 BFGS: 329 09:38:02 -773.681783 4.684230 BFGS: 330 09:38:02 -773.776919 4.052444 BFGS: 331 09:38:02 -773.821021 2.735040 BFGS: 332 09:38:03 -773.844942 1.410391 BFGS: 333 09:38:03 -773.849412 1.338323 BFGS: 334 09:38:03 -773.850664 1.352436 BFGS: 335 09:38:03 -773.852795 1.313087 BFGS: 336 09:38:03 -773.854496 1.100152 BFGS: 337 09:38:03 -773.855526 0.932633 BFGS: 338 09:38:03 -773.855952 0.899082 BFGS: 339 09:38:03 -773.856344 0.828995 BFGS: 340 09:38:03 -773.856986 0.792068 BFGS: 341 09:38:03 -773.857974 0.761673 BFGS: 342 09:38:03 -773.859404 0.684825 BFGS: 343 09:38:04 -773.861495 0.597811 BFGS: 344 09:38:04 -773.864220 0.506456 BFGS: 345 09:38:04 -773.866631 0.311474 BFGS: 346 09:38:04 -773.867699 0.159624 BFGS: 347 09:38:04 -773.867926 0.081165 BFGS: 348 09:38:04 -773.867974 0.046722 BFGS: 349 09:38:04 -773.867998 0.030504 BFGS: 350 09:38:04 -773.868009 0.013118 BFGS: 351 09:38:04 -773.868011 0.008063 BFGS: 352 09:38:04 -773.868011 0.004293 BFGS: 353 09:38:04 -773.868011 0.001270 BFGS: 354 09:38:04 -773.868011 0.000488 BFGS: 355 09:38:05 -773.868011 0.000180 BFGS: 356 09:38:05 -773.868011 0.000038 BFGS: 357 09:38:05 -773.868011 0.000005 BFGS: 358 09:38:05 -773.868011 0.000001 BFGS: 359 09:38:05 -773.868011 0.000000 BFGS: 360 09:38:05 -773.868011 0.000000 BFGS: 361 09:38:05 -773.868011 0.000000 BFGS: 362 09:38:05 -773.868011 0.000000 Minimization converged after 362 steps. Maximum force component: 4.350982216254047e-09 eV/Angstrom Maximum stress component: 3.627583580748256e-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 1.56471643e-30 3.09799822e-01] [9.67263537e-01 0.00000000e+00 6.90200178e-01] [5.32736463e-01 5.00000000e-01 3.09799822e-01] [4.67263537e-01 5.00000000e-01 6.90200178e-01] [6.52364691e-01 0.00000000e+00 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 1.24985847e-32 8.39675033e-02] [1.00703401e-01 4.25483735e-33 9.16032497e-01] [3.99296599e-01 5.00000000e-01 8.39675033e-02] [6.00703401e-01 5.00000000e-01 9.16032497e-01]] cellpar = Cell([[7.209076319064881, 1.4051099775294195e-17, 1.827658082897074], [-2.0461734861911038e-17, 1.4484633186462585, -5.953173536907755e-18], [-0.17438659532677667, -3.0920946228786496e-17, 3.68054627712882]]) forces = [[-3.30930213e-09 -1.40116287e-27 -1.45393953e-09] [ 3.30930213e-09 1.40116287e-27 1.45393953e-09] [-3.30930213e-09 -1.40116287e-27 -1.45393953e-09] [ 3.30930213e-09 1.40116287e-27 1.45393953e-09] [-6.89878077e-10 -3.85030843e-26 4.35098222e-09] [ 6.89878077e-10 3.85030843e-26 -4.35098222e-09] [-6.89878077e-10 -3.85030843e-26 4.35098222e-09] [ 6.89878077e-10 3.85030843e-26 -4.35098222e-09] [ 2.29692570e-09 2.40297439e-26 -1.79920569e-09] [-2.29692570e-09 -2.40297439e-26 1.79920569e-09] [ 2.29692570e-09 2.40297439e-26 -1.79920569e-09] [-2.29692570e-09 -2.40297439e-26 1.79920569e-09] [-3.77872729e-09 -2.47927936e-27 -1.55307537e-09] [ 3.77872729e-09 2.47927936e-27 1.55307537e-09] [-3.77872729e-09 -2.47927936e-27 -1.55307537e-09] [ 3.77872729e-09 2.47927936e-27 1.55307537e-09]] stress = [-1.15213143e-10 -3.62758358e-10 2.16370042e-10 8.20401287e-26 5.17424071e-11 -1.24122948e-27] energy per atom = -48.36675070986305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0