element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 09:43:07 21.955888 269.814590 BFGS: 1 09:43:07 -5.673360 45.501418 BFGS: 2 09:43:07 -16.537598 42.536102 BFGS: 3 09:43:07 -20.359128 40.914031 BFGS: 4 09:43:07 -24.187226 37.706362 BFGS: 5 09:43:07 -27.508732 34.290542 BFGS: 6 09:43:07 -30.380356 31.044758 BFGS: 7 09:43:07 -32.874727 28.078573 BFGS: 8 09:43:07 -34.993067 25.503910 BFGS: 9 09:43:07 -36.801199 23.300926 BFGS: 10 09:43:07 -38.357274 21.435642 BFGS: 11 09:43:07 -39.709161 19.873521 BFGS: 12 09:43:07 -40.895530 18.583406 BFGS: 13 09:43:07 -41.947888 17.537842 BFGS: 14 09:43:07 -42.892488 16.712209 BFGS: 15 09:43:07 -43.751769 16.083589 BFGS: 16 09:43:07 -44.545287 15.629700 BFGS: 17 09:43:07 -45.290207 15.328100 BFGS: 18 09:43:07 -46.001435 15.155704 BFGS: 19 09:43:07 -46.691580 15.085397 BFGS: 20 09:43:07 -47.370879 15.082738 BFGS: 21 09:43:07 -48.047112 15.109965 BFGS: 22 09:43:07 -48.725952 15.127636 BFGS: 23 09:43:07 -49.411303 15.095997 BFGS: 24 09:43:07 -50.105720 14.976446 BFGS: 25 09:43:07 -50.810926 14.733099 BFGS: 26 09:43:08 -51.528456 14.334482 BFGS: 27 09:43:08 -52.260457 13.755448 BFGS: 28 09:43:08 -52.978809 13.041319 BFGS: 29 09:43:08 -53.647935 12.283495 BFGS: 30 09:43:08 -54.279425 11.495163 BFGS: 31 09:43:08 -54.885324 10.682387 BFGS: 32 09:43:08 -55.476847 9.844214 BFGS: 33 09:43:08 -56.063268 8.972625 BFGS: 34 09:43:08 -56.653845 8.019688 BFGS: 35 09:43:08 -57.247123 7.175061 BFGS: 36 09:43:08 -57.825294 7.808124 BFGS: 37 09:43:08 -58.421545 8.474117 BFGS: 38 09:43:08 -59.053152 9.211025 BFGS: 39 09:43:08 -59.733586 10.000265 BFGS: 40 09:43:08 -60.467678 10.821131 BFGS: 41 09:43:08 -61.258164 11.660473 BFGS: 42 09:43:08 -62.106581 12.507178 BFGS: 43 09:43:08 -63.013049 13.350393 BFGS: 44 09:43:08 -63.976370 14.179961 BFGS: 45 09:43:08 -64.994271 14.987144 BFGS: 46 09:43:08 -66.063697 15.765221 BFGS: 47 09:43:08 -67.181116 16.509924 BFGS: 48 09:43:08 -68.342841 17.219671 BFGS: 49 09:43:08 -69.545312 17.895542 BFGS: 50 09:43:08 -70.785323 18.540992 BFGS: 51 09:43:08 -72.060177 19.161316 BFGS: 52 09:43:08 -73.367747 19.762945 BFGS: 53 09:43:08 -74.706468 20.352681 BFGS: 54 09:43:08 -76.075279 20.937018 BFGS: 55 09:43:08 -77.473540 21.521642 BFGS: 56 09:43:08 -78.900945 22.111162 BFGS: 57 09:43:08 -80.357443 22.709039 BFGS: 58 09:43:08 -81.843181 23.317647 BFGS: 59 09:43:08 -83.358456 23.938401 BFGS: 60 09:43:08 -84.903689 24.571899 BFGS: 61 09:43:08 -86.479400 25.218040 BFGS: 62 09:43:08 -88.086165 25.875075 BFGS: 63 09:43:08 -89.724263 26.535484 BFGS: 64 09:43:08 -91.393395 27.188412 BFGS: 65 09:43:08 -93.092990 27.826237 BFGS: 66 09:43:08 -94.821765 28.428460 BFGS: 67 09:43:08 -96.578945 29.011204 BFGS: 68 09:43:08 -98.360320 29.458256 BFGS: 69 09:43:08 -100.173239 30.183613 BFGS: 70 09:43:08 -102.001164 32.573761 BFGS: 71 09:43:08 -103.876228 31.371747 BFGS: 72 09:43:08 -105.704251 30.171343 BFGS: 73 09:43:08 -107.489360 28.888694 BFGS: 74 09:43:08 -109.230630 27.493378 BFGS: 75 09:43:08 -110.925645 25.964942 BFGS: 76 09:43:08 -112.571219 24.287155 BFGS: 77 09:43:08 -114.163780 24.225823 BFGS: 78 09:43:08 -115.699733 28.280065 BFGS: 79 09:43:08 -117.175857 32.001727 BFGS: 80 09:43:08 -118.589793 35.333413 BFGS: 81 09:43:08 -119.940611 38.203660 BFGS: 82 09:43:08 -121.229449 40.526981 BFGS: 83 09:43:08 -122.460173 42.205603 BFGS: 84 09:43:08 -123.639974 43.133880 BFGS: 85 09:43:08 -124.779744 43.206348 BFGS: 86 09:43:08 -125.755130 42.608919 BFGS: 87 09:43:08 -126.626059 41.400339 BFGS: 88 09:43:08 -127.433044 39.640789 BFGS: 89 09:43:08 -128.200769 37.398380 BFGS: 90 09:43:08 -128.944403 34.744355 BFGS: 91 09:43:08 -129.673843 31.738069 BFGS: 92 09:43:08 -130.433972 27.998488 BFGS: 93 09:43:08 -131.254195 24.427124 BFGS: 94 09:43:08 -132.221727 23.143567 BFGS: 95 09:43:08 -133.396166 23.004276 BFGS: 96 09:43:08 -134.803016 22.868610 BFGS: 97 09:43:08 -136.455028 22.774341 BFGS: 98 09:43:08 -138.361010 22.753740 BFGS: 99 09:43:08 -140.527674 22.830648 BFGS: 100 09:43:08 -142.957915 23.015060 BFGS: 101 09:43:08 -145.647259 23.299033 BFGS: 102 09:43:08 -148.579654 23.654774 BFGS: 103 09:43:08 -151.723720 24.035076 BFGS: 104 09:43:08 -155.030896 24.613866 BFGS: 105 09:43:08 -158.437017 26.418959 BFGS: 106 09:43:08 -161.867956 28.434735 BFGS: 107 09:43:08 -165.248599 30.584953 BFGS: 108 09:43:08 -168.512632 32.759328 BFGS: 109 09:43:08 -171.615899 34.832629 BFGS: 110 09:43:08 -174.565482 36.748517 BFGS: 111 09:43:08 -177.417399 38.557986 BFGS: 112 09:43:08 -180.220556 40.307655 BFGS: 113 09:43:08 -183.006552 42.015421 BFGS: 114 09:43:08 -185.797395 43.686760 BFGS: 115 09:43:08 -188.607933 45.315799 BFGS: 116 09:43:08 -191.448574 46.888288 BFGS: 117 09:43:08 -194.326067 48.379640 BFGS: 118 09:43:08 -197.244629 49.753319 BFGS: 119 09:43:08 -200.205378 50.957917 BFGS: 120 09:43:08 -203.209411 51.942391 BFGS: 121 09:43:08 -206.257888 52.659225 BFGS: 122 09:43:08 -209.357537 53.092988 BFGS: 123 09:43:08 -212.520268 53.263223 BFGS: 124 09:43:08 -215.795079 53.384754 BFGS: 125 09:43:08 -219.163610 53.432537 BFGS: 126 09:43:08 -222.736007 54.154837 BFGS: 127 09:43:08 -226.416285 55.331097 BFGS: 128 09:43:08 -230.347937 61.326727 BFGS: 129 09:43:08 -233.860177 59.452276 BFGS: 130 09:43:08 -237.370971 58.110666 BFGS: 131 09:43:08 -240.920763 57.105898 BFGS: 132 09:43:08 -244.460722 56.006382 BFGS: 133 09:43:08 -248.021666 55.172060 BFGS: 134 09:43:08 -251.518091 53.786196 BFGS: 135 09:43:08 -255.053885 53.317689 BFGS: 136 09:43:08 -259.345852 179.556742 BFGS: 137 09:43:08 -262.355809 288.873650 BFGS: 138 09:43:08 -267.865253 439.531964 BFGS: 139 09:43:08 -274.979032 348.770705 BFGS: 140 09:43:08 -283.491054 193.540210 BFGS: 141 09:43:08 -289.418216 159.970265 BFGS: 142 09:43:08 -294.525798 126.935368 BFGS: 143 09:43:08 -298.674226 89.815107 BFGS: 144 09:43:08 -301.419429 50.310547 BFGS: 145 09:43:08 -303.288488 18.643337 BFGS: 146 09:43:08 -304.700082 17.409174 BFGS: 147 09:43:08 -305.905151 20.640180 BFGS: 148 09:43:08 -307.013617 30.436437 BFGS: 149 09:43:08 -308.068867 35.482387 BFGS: 150 09:43:08 -309.088488 38.335958 BFGS: 151 09:43:08 -310.082542 38.876321 BFGS: 152 09:43:08 -311.058055 38.753896 BFGS: 153 09:43:08 -312.020705 37.242524 BFGS: 154 09:43:08 -312.974559 35.522505 BFGS: 155 09:43:08 -313.921532 32.307459 BFGS: 156 09:43:08 -314.860711 28.445426 BFGS: 157 09:43:08 -315.785296 21.260859 BFGS: 158 09:43:08 -316.671811 9.197314 BFGS: 159 09:43:08 -317.448432 11.531263 BFGS: 160 09:43:08 -318.176703 39.951779 BFGS: 161 09:43:08 -318.918182 20.400804 BFGS: 162 09:43:08 -319.636911 19.834278 BFGS: 163 09:43:08 -318.568844 193.054993 BFGS: 164 09:43:08 -321.049346 22.185127 BFGS: 165 09:43:08 -321.761867 12.122359 BFGS: 166 09:43:08 -322.458105 5.609520 BFGS: 167 09:43:08 -323.126967 18.737791 BFGS: 168 09:43:08 -323.788295 26.112787 BFGS: 169 09:43:09 -323.921928 154.204407 BFGS: 170 09:43:09 -325.088851 25.147585 BFGS: 171 09:43:09 -325.733468 15.401952 BFGS: 172 09:43:09 -326.366299 17.990920 BFGS: 173 09:43:09 -326.979112 18.086413 BFGS: 174 09:43:09 -327.582331 22.962410 BFGS: 175 09:43:09 -328.185732 13.328531 BFGS: 176 09:43:09 -328.790680 21.588015 BFGS: 177 09:43:09 -329.392028 22.317189 BFGS: 178 09:43:09 -329.985402 26.124914 BFGS: 179 09:43:09 -330.671081 15.632459 BFGS: 180 09:43:09 -331.285252 14.730175 BFGS: 181 09:43:09 -331.882505 24.129728 BFGS: 182 09:43:09 -332.434938 44.427055 BFGS: 183 09:43:09 -332.972291 65.712710 BFGS: 184 09:43:09 -333.498183 75.532864 BFGS: 185 09:43:09 -334.119406 65.553421 BFGS: 186 09:43:09 -334.666645 59.841797 BFGS: 187 09:43:09 -335.227016 46.986715 BFGS: 188 09:43:09 -335.836321 22.002426 BFGS: 189 09:43:09 -336.471931 10.738826 BFGS: 190 09:43:09 -337.077798 2.297970 BFGS: 191 09:43:09 -337.613343 8.169329 BFGS: 192 09:43:09 -338.054420 11.928350 BFGS: 193 09:43:09 -338.642064 24.689624 BFGS: 194 09:43:09 -339.154792 27.431010 BFGS: 195 09:43:09 -337.265695 100.914401 BFGS: 196 09:43:09 -340.176366 24.268626 BFGS: 197 09:43:09 -340.687373 19.768436 BFGS: 198 09:43:09 -341.193361 7.484416 BFGS: 199 09:43:09 -341.688996 18.622640 BFGS: 200 09:43:09 -342.175136 21.491412 BFGS: 201 09:43:09 -342.369681 82.345500 BFGS: 202 09:43:09 -343.144690 14.904829 BFGS: 203 09:43:09 -343.613078 8.580125 BFGS: 204 09:43:09 -344.069159 8.442801 BFGS: 205 09:43:09 -344.512588 13.001857 BFGS: 206 09:43:09 -344.950438 14.917125 BFGS: 207 09:43:09 -344.655712 112.556774 BFGS: 208 09:43:09 -345.812923 16.986644 BFGS: 209 09:43:09 -346.236247 16.151193 BFGS: 210 09:43:09 -346.654143 13.704256 BFGS: 211 09:43:09 -347.062088 17.757219 BFGS: 212 09:43:09 -347.471858 21.910019 BFGS: 213 09:43:09 -347.862249 25.062024 BFGS: 214 09:43:09 -348.239977 27.842693 BFGS: 215 09:43:09 -348.638613 24.103134 BFGS: 216 09:43:09 -349.023329 23.426818 BFGS: 217 09:43:09 -349.391424 33.972079 BFGS: 218 09:43:09 -349.798752 23.555283 BFGS: 219 09:43:09 -350.169852 25.100615 BFGS: 220 09:43:09 -350.455641 36.362520 BFGS: 221 09:43:09 -350.895352 27.478176 BFGS: 222 09:43:09 -351.251352 27.633700 BFGS: 223 09:43:09 -351.590104 21.513178 BFGS: 224 09:43:09 -351.941628 29.344415 BFGS: 225 09:43:09 -352.279870 29.776482 BFGS: 226 09:43:09 -352.440316 54.486955 BFGS: 227 09:43:09 -352.943702 31.055755 BFGS: 228 09:43:09 -353.272937 30.236191 BFGS: 229 09:43:09 -353.595318 26.081341 BFGS: 230 09:43:09 -353.908289 31.338023 BFGS: 231 09:43:09 -354.215114 32.493884 BFGS: 232 09:43:09 -354.026498 86.179352 BFGS: 233 09:43:09 -354.822214 32.893349 BFGS: 234 09:43:09 -355.118899 32.077425 BFGS: 235 09:43:09 -355.410573 29.539632 BFGS: 236 09:43:09 -355.693721 32.650142 BFGS: 237 09:43:09 -355.976921 34.877323 BFGS: 238 09:43:09 -356.313395 35.722099 BFGS: 239 09:43:09 -356.589849 37.785521 BFGS: 240 09:43:09 -356.861645 36.611044 BFGS: 241 09:43:09 -357.140604 39.007447 BFGS: 242 09:43:09 -357.412326 38.937183 BFGS: 243 09:43:09 -357.464915 58.767930 BFGS: 244 09:43:09 -357.976395 33.395888 BFGS: 245 09:43:09 -358.236768 33.342330 BFGS: 246 09:43:09 -358.359109 44.473623 BFGS: 247 09:43:09 -358.745964 34.045525 BFGS: 248 09:43:09 -358.998517 33.156420 BFGS: 249 09:43:09 -359.244621 29.822846 BFGS: 250 09:43:09 -359.482592 33.619563 BFGS: 251 09:43:09 -359.717240 34.110049 BFGS: 252 09:43:09 -358.928697 98.661335 BFGS: 253 09:43:09 -360.177976 34.128765 BFGS: 254 09:43:09 -360.403439 33.261093 BFGS: 255 09:43:10 -360.623877 32.135431 BFGS: 256 09:43:10 -360.838576 33.326917 BFGS: 257 09:43:10 -361.053990 35.626508 BFGS: 258 09:43:10 -361.260612 31.632813 BFGS: 259 09:43:10 -361.465602 35.005633 BFGS: 260 09:43:10 -361.664464 35.796246 BFGS: 261 09:43:10 -361.878955 33.953816 BFGS: 262 09:43:10 -362.114102 27.315962 BFGS: 263 09:43:10 -362.323104 30.113637 BFGS: 264 09:43:10 -362.524548 30.241401 BFGS: 265 09:43:10 -362.715185 31.070280 BFGS: 266 09:43:10 -362.893807 27.671562 BFGS: 267 09:43:10 -363.083993 31.116144 BFGS: 268 09:43:10 -363.263996 31.174542 BFGS: 269 09:43:10 -362.210595 95.952066 BFGS: 270 09:43:10 -363.614664 30.386811 BFGS: 271 09:43:10 -363.785713 29.679185 BFGS: 272 09:43:10 -363.951905 24.722890 BFGS: 273 09:43:10 -364.122621 28.944632 BFGS: 274 09:43:10 -364.285590 29.059716 BFGS: 275 09:43:10 -364.388600 22.198149 BFGS: 276 09:43:10 -364.604231 28.572929 BFGS: 277 09:43:10 -364.758587 28.007416 BFGS: 278 09:43:10 -364.907160 24.921719 BFGS: 279 09:43:10 -365.053024 28.021148 BFGS: 280 09:43:10 -365.195427 28.018732 BFGS: 281 09:43:10 -364.910579 47.350604 BFGS: 282 09:43:10 -365.474468 27.745301 BFGS: 283 09:43:10 -365.613468 26.528435 BFGS: 284 09:43:10 -365.748027 23.902603 BFGS: 285 09:43:10 -365.875958 25.830457 BFGS: 286 09:43:10 -366.000691 26.119768 BFGS: 287 09:43:10 -366.092244 24.789047 BFGS: 288 09:43:10 -366.245958 25.707539 BFGS: 289 09:43:10 -366.364469 25.267896 BFGS: 290 09:43:10 -366.477777 22.745105 BFGS: 291 09:43:10 -366.589410 25.365732 BFGS: 292 09:43:10 -366.697846 25.305586 BFGS: 293 09:43:10 -352.374902 260.151316 BFGS: 294 09:43:10 -366.906151 25.622326 BFGS: 295 09:43:10 -367.010480 24.296883 BFGS: 296 09:43:10 -367.109185 23.847871 BFGS: 297 09:43:10 -367.205173 23.358643 BFGS: 298 09:43:10 -367.297793 23.943226 BFGS: 299 09:43:10 -367.389310 25.370630 BFGS: 300 09:43:10 -367.477946 25.197495 BFGS: 301 09:43:10 -367.567924 24.054353 BFGS: 302 09:43:10 -367.656040 23.784413 BFGS: 303 09:43:10 -367.749587 21.861077 BFGS: 304 09:43:10 -367.827434 23.132142 BFGS: 305 09:43:10 -367.900573 23.368740 BFGS: 306 09:43:10 -367.954573 18.179129 BFGS: 307 09:43:10 -368.049675 22.583662 BFGS: 308 09:43:10 -368.119983 22.828599 BFGS: 309 09:43:10 -367.422350 59.922065 BFGS: 310 09:43:10 -368.287423 22.064300 BFGS: 311 09:43:10 -368.372846 19.583344 BFGS: 312 09:43:10 -368.435514 20.507615 BFGS: 313 09:43:10 -368.495799 20.805769 BFGS: 314 09:43:10 -367.156182 61.801718 BFGS: 315 09:43:10 -368.602580 22.065485 BFGS: 316 09:43:10 -368.660964 21.688620 BFGS: 317 09:43:10 -368.714742 21.274550 BFGS: 318 09:43:10 -368.765266 21.515655 BFGS: 319 09:43:10 -368.821085 20.265850 BFGS: 320 09:43:10 -368.869505 20.595029 BFGS: 321 09:43:10 -368.915366 20.936920 BFGS: 322 09:43:10 -368.900747 16.987209 BFGS: 323 09:43:10 -368.998725 21.449225 BFGS: 324 09:43:10 -369.037662 21.275228 BFGS: 325 09:43:10 -369.073461 21.130766 BFGS: 326 09:43:10 -369.106506 21.371288 BFGS: 327 09:43:10 -369.139138 20.896328 BFGS: 328 09:43:10 -369.168608 21.404017 BFGS: 329 09:43:10 -369.218522 22.303411 BFGS: 330 09:43:10 -369.251640 22.746614 BFGS: 331 09:43:10 -369.285696 22.723026 BFGS: 332 09:43:10 -369.329098 21.554749 BFGS: 333 09:43:10 -369.372241 20.886177 BFGS: 334 09:43:10 -369.415004 19.258470 BFGS: 335 09:43:10 -369.443911 20.207270 BFGS: 336 09:43:10 -369.471365 20.403238 BFGS: 337 09:43:10 -369.501377 19.799662 BFGS: 338 09:43:10 -369.527461 20.104796 BFGS: 339 09:43:10 -369.541629 19.454986 BFGS: 340 09:43:10 -369.572241 20.861673 BFGS: 341 09:43:10 -369.595601 20.778557 BFGS: 342 09:43:10 -369.614834 19.287394 BFGS: 343 09:43:10 -369.637753 20.794345 BFGS: 344 09:43:10 -369.657064 20.862793 BFGS: 345 09:43:10 -369.343092 40.128328 BFGS: 346 09:43:10 -369.698613 20.767100 BFGS: 347 09:43:10 -369.720775 20.404901 BFGS: 348 09:43:10 -369.742256 19.267024 BFGS: 349 09:43:10 -369.760412 20.185144 BFGS: 350 09:43:10 -369.777281 20.522929 BFGS: 351 09:43:10 -369.435579 25.947608 BFGS: 352 09:43:10 -369.807462 20.942849 BFGS: 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-486.913861 78.437695 BFGS: 1869 09:43:33 -486.904811 78.464193 BFGS: 1870 09:43:33 -486.878320 79.287339 BFGS: 1871 09:43:33 -486.886711 78.506985 BFGS: 1872 09:43:33 -486.877683 78.545378 BFGS: 1873 09:43:33 -486.868653 78.597844 BFGS: 1874 09:43:33 -486.859616 78.598364 BFGS: 1875 09:43:33 -486.850582 78.618435 BFGS: 1876 09:43:33 -486.841560 78.730727 BFGS: 1877 09:43:33 -486.832537 78.695197 BFGS: 1878 09:43:33 -486.823516 78.697980 BFGS: 1879 09:43:33 -486.806011 77.746846 BFGS: 1880 09:43:33 -486.805412 78.606839 BFGS: 1881 09:43:33 -486.796438 78.646920 BFGS: 1882 09:43:33 -486.787455 78.706776 BFGS: 1883 09:43:33 -486.778452 78.717972 BFGS: 1884 09:43:33 -486.769454 78.747768 BFGS: 1885 09:43:33 -486.759725 79.341989 BFGS: 1886 09:43:33 -486.751493 78.894703 BFGS: 1887 09:43:33 -486.742499 78.937732 BFGS: 1888 09:43:33 -486.730953 79.894915 BFGS: 1889 09:43:33 -486.724529 79.026930 BFGS: 1890 09:43:33 -486.715559 79.081721 BFGS: 1891 09:43:33 -486.706592 79.204512 BFGS: 1892 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-486.069424 81.128000 BFGS: 1964 09:43:34 -486.061235 80.924947 BFGS: 1965 09:43:34 -486.052527 80.962472 BFGS: 1966 09:43:34 -486.043818 81.013985 BFGS: 1967 09:43:34 -486.035105 81.011115 BFGS: 1968 09:43:34 -486.026396 81.031089 BFGS: 1969 09:43:34 -486.017698 81.118519 BFGS: 1970 09:43:34 -486.008996 81.097596 BFGS: 1971 09:43:34 -486.000297 81.120069 BFGS: 1972 09:43:34 -485.991603 81.220256 BFGS: 1973 09:43:34 -485.982916 81.178626 BFGS: 1974 09:43:34 -485.974230 81.204495 BFGS: 1975 09:43:34 -485.955159 82.047203 BFGS: 1976 09:43:34 -485.956862 81.243396 BFGS: 1977 09:43:34 -485.948196 81.279304 BFGS: 1978 09:43:34 -485.939528 81.325682 BFGS: 1979 09:43:34 -485.930855 81.324243 BFGS: 1980 09:43:34 -485.922185 81.341314 BFGS: 1981 09:43:34 -485.913529 81.407482 BFGS: 1982 09:43:34 -485.904866 81.410933 BFGS: 1983 09:43:34 -485.896198 81.348170 BFGS: 1984 09:43:34 -485.887536 81.405086 BFGS: 1985 09:43:34 -485.878875 81.446862 BFGS: 1986 09:43:34 -485.869119 82.337392 BFGS: 1987 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-492.633487 3.144457 BFGS: 9895 09:44:56 -492.632766 3.150556 BFGS: 9896 09:44:56 -492.632039 3.209038 BFGS: 9897 09:44:56 -492.631321 3.145804 BFGS: 9898 09:44:56 -492.630601 3.150190 BFGS: 9899 09:44:56 -492.629859 3.239389 BFGS: 9900 09:44:56 -492.629156 3.145513 BFGS: 9901 09:44:56 -492.628436 3.153158 BFGS: 9902 09:44:56 -492.627714 3.199724 BFGS: 9903 09:44:56 -492.626993 3.149620 BFGS: 9904 09:44:56 -492.626272 3.151509 BFGS: 9905 09:44:56 -492.625316 3.394578 BFGS: 9906 09:44:56 -492.624829 3.145674 BFGS: 9907 09:44:56 -492.624111 3.158139 BFGS: 9908 09:44:56 -492.623391 3.182337 BFGS: 9909 09:44:56 -492.622669 3.156660 BFGS: 9910 09:44:56 -492.621947 3.149861 BFGS: 9911 09:44:56 -492.621229 3.165074 BFGS: 9912 09:44:56 -492.620509 3.174713 BFGS: 9913 09:44:56 -492.619788 3.166883 BFGS: 9914 09:44:56 -492.619067 3.161272 BFGS: 9915 09:44:56 -492.618349 3.172420 BFGS: 9916 09:44:56 -492.617629 3.172955 BFGS: 9917 09:44:56 -492.616472 3.478788 BFGS: 9918 09:44:56 -492.616185 3.149633 BFGS: 9919 09:44:56 -492.615468 3.163467 BFGS: 9920 09:44:56 -492.614750 3.184655 BFGS: 9921 09:44:56 -492.614029 3.162992 BFGS: 9922 09:44:56 -492.613307 3.153722 BFGS: 9923 09:44:56 -492.612588 3.155021 BFGS: 9924 09:44:56 -492.610643 5.023507 BFGS: 9925 09:44:56 -492.611149 3.152766 BFGS: 9926 09:44:56 -492.610433 3.166789 BFGS: 9927 09:44:56 -492.609716 3.186793 BFGS: 9928 09:44:56 -492.608995 3.166290 BFGS: 9929 09:44:56 -492.608274 3.156226 BFGS: 9930 09:44:56 -492.607555 3.154335 BFGS: 9931 09:44:56 -492.606769 3.307398 BFGS: 9932 09:44:56 -492.606119 3.158134 BFGS: 9933 09:44:56 -492.605403 3.167921 BFGS: 9934 09:44:56 -492.604685 3.200798 BFGS: 9935 09:44:56 -492.603966 3.164910 BFGS: 9936 09:44:56 -492.603247 3.162804 BFGS: 9937 09:44:56 -492.602497 3.272926 BFGS: 9938 09:44:56 -492.601811 3.160991 BFGS: 9939 09:44:56 -492.601095 3.169525 BFGS: 9940 09:44:56 -492.600377 3.209365 BFGS: 9941 09:44:56 -492.599659 3.166187 BFGS: 9942 09:44:56 -492.598941 3.166396 BFGS: 9943 09:44:56 -492.582940 16.763945 BFGS: 9944 09:44:56 -492.597505 3.159485 BFGS: 9945 09:44:56 -492.596791 3.174437 BFGS: 9946 09:44:56 -492.596075 3.193496 BFGS: 9947 09:44:56 -492.595357 3.174835 BFGS: 9948 09:44:56 -492.594637 3.163409 BFGS: 9949 09:44:56 -492.593918 3.156907 BFGS: 9950 09:44:56 -492.593208 3.184860 BFGS: 9951 09:44:56 -492.592491 3.182869 BFGS: 9952 09:44:56 -492.591767 3.232967 BFGS: 9953 09:44:56 -492.591055 3.167021 BFGS: 9954 09:44:56 -492.590340 3.173132 BFGS: 9955 09:44:56 -492.589617 3.237264 BFGS: 9956 09:44:56 -492.588907 3.170129 BFGS: 9957 09:44:56 -492.588192 3.174907 BFGS: 9958 09:44:56 -492.587461 3.254087 BFGS: 9959 09:44:56 -492.586759 3.170253 BFGS: 9960 09:44:56 -492.586044 3.177052 BFGS: 9961 09:44:56 -492.585326 3.229976 BFGS: 9962 09:44:56 -492.584612 3.173238 BFGS: 9963 09:44:56 -492.583897 3.176493 BFGS: 9964 09:44:56 -492.583134 3.300071 BFGS: 9965 09:44:56 -492.582465 3.171317 BFGS: 9966 09:44:56 -492.581752 3.180961 BFGS: 9967 09:44:56 -492.581038 3.215244 BFGS: 9968 09:44:57 -492.580322 3.178205 BFGS: 9969 09:44:57 -492.579606 3.176517 BFGS: 9970 09:44:57 -492.578832 3.314593 BFGS: 9971 09:44:57 -492.578176 3.173725 BFGS: 9972 09:44:57 -492.577463 3.183638 BFGS: 9973 09:44:57 -492.576750 3.216358 BFGS: 9974 09:44:57 -492.576034 3.180915 BFGS: 9975 09:44:57 -492.575319 3.178670 BFGS: 9976 09:44:57 -492.574579 3.280679 BFGS: 9977 09:44:57 -492.573890 3.177164 BFGS: 9978 09:44:57 -492.573178 3.185152 BFGS: 9979 09:44:57 -492.572463 3.227982 BFGS: 9980 09:44:57 -492.571749 3.181609 BFGS: 9981 09:44:57 -492.571036 3.182692 BFGS: 9982 09:44:57 -492.569120 5.028226 BFGS: 9983 09:44:57 -492.569607 3.176408 BFGS: 9984 09:44:57 -492.568896 3.190409 BFGS: 9985 09:44:57 -492.568184 3.210224 BFGS: 9986 09:44:57 -492.567469 3.189954 BFGS: 9987 09:44:57 -492.566754 3.179836 BFGS: 9988 09:44:57 -492.566040 3.177587 BFGS: 9989 09:44:57 -492.565286 3.305587 BFGS: 9990 09:44:57 -492.564615 3.182396 BFGS: 9991 09:44:57 -492.563904 3.191000 BFGS: 9992 09:44:57 -492.563192 3.229151 BFGS: 9993 09:44:57 -492.562478 3.187452 BFGS: 9994 09:44:57 -492.561766 3.187312 BFGS: 9995 09:44:57 -492.559262 6.031571 BFGS: 9996 09:44:57 -492.560339 3.181486 BFGS: 9997 09:44:57 -492.559630 3.195706 BFGS: 9998 09:44:57 -492.558919 3.215019 BFGS: 9999 09:44:57 -492.558206 3.195442 BFGS: 10000 09:44:57 -492.557491 3.184835 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.6522670836251098 eV/Angstrom Maximum stress component: 2.062839540662545 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.22086729e-01 0.00000000e+00 0.00000000e+00] [3.77913271e-01 8.99437095e-24 0.00000000e+00] [1.22086729e-01 5.00000000e-01 0.00000000e+00] [8.77913271e-01 5.00000000e-01 0.00000000e+00] [6.22085634e-01 0.00000000e+00 5.00000000e-01] [3.77914366e-01 3.02646150e-28 5.00000000e-01] [1.22085634e-01 5.00000000e-01 5.00000000e-01] [8.77914366e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.347330151361635, -6.659592214407198e-33, 0.0], [1.1261089657194849e-32, 0.8925449045657111, 0.0], [0.0, 0.0, 1.7697566867699503]]) forces = [[ 9.73972373e-02 -1.93774099e-34 0.00000000e+00] [-9.73972373e-02 1.93774099e-34 0.00000000e+00] [ 9.73972373e-02 -1.93774099e-34 0.00000000e+00] [-9.73972373e-02 1.93774099e-34 0.00000000e+00] [ 6.52267084e-01 2.81507742e-30 0.00000000e+00] [-6.52267084e-01 -2.81507742e-30 0.00000000e+00] [ 6.52267084e-01 -2.81767283e-30 0.00000000e+00] [-6.52267084e-01 2.81767283e-30 0.00000000e+00]] stress = [-2.06283954e+00 4.00169865e-01 -2.01782678e-01 0.00000000e+00 0.00000000e+00 -2.37655797e-31] energy per atom = -61.56968642613308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_65_gh, while relaxed is A_oC4_65_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.