element(s): ['C', 'Si'] AFLOW prototype label: AB_hP54_156_9a9b9c_9a9b9c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '22.083123', '0.027737996', '0.10185281', '0.25006394', '0.95367302', '0.36117442', '0.80561884', '0.4722888', '0.69450991', '0.58340023', '0.22221393', '0.33332381', '0.07407983', '0.44443225', '0.99998277', '0.55554715', '0.66665413', '0.77776987', '0.92589232', '0.65737804', '0.5092664', '0.73148577', '0.43515581', '0.8796954', '0.13885487', '0.99080585', '0.28704109', '0.21292166', '0.96295221', '0.70370561', '0.2592665', '0.40737461', '0.85184069', '0.48148442', '0.62959668', '0.11108069', '0.18517325', '0.76848619', '0.064877279', '0.17598852', '0.32404073', '0.39815432', '0.54626724', '0.62037798', '0.84255183', '0.91667359', '0.5925992', '0.51848559', '0.74070728', '0.037026739', '0.81479934', '0.370376', '0.88889355', '0.1481435', '0.29626557'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom 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', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.027738 ] [0. 0. 0.10185281] [0. 0. 0.25006394] [0. 0. 0.95367302] [0. 0. 0.36117442] [0. 0. 0.80561884] [0. 0. 0.4722888 ] [0. 0. 0.69450991] [0. 0. 0.58340023] [0.66666667 0.33333333 0.65737804] [0.66666667 0.33333333 0.5092664 ] [0.66666667 0.33333333 0.73148577] [0.66666667 0.33333333 0.43515581] [0.66666667 0.33333333 0.8796954 ] [0.66666667 0.33333333 0.13885487] [0.66666667 0.33333333 0.99080585] [0.66666667 0.33333333 0.28704109] [0.66666667 0.33333333 0.21292166] [0.33333333 0.66666667 0.76848619] [0.33333333 0.66666667 0.06487728] [0.33333333 0.66666667 0.17598852] [0.33333333 0.66666667 0.32404073] [0.33333333 0.66666667 0.39815432] [0.33333333 0.66666667 0.54626724] [0.33333333 0.66666667 0.62037798] [0.33333333 0.66666667 0.84255183] [0.33333333 0.66666667 0.91667359] [0. 0. 0.22221393] [0. 0. 0.33332381] [0. 0. 0.07407983] [0. 0. 0.44443225] [0. 0. 0.99998277] [0. 0. 0.55554715] [0. 0. 0.66665413] [0. 0. 0.77776987] [0. 0. 0.92589232] [0.66666667 0.33333333 0.96295221] [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]] ========================================= Step Time Energy fmax BFGS: 0 13:09:28 -124.463859 21.489947 BFGS: 1 13:09:28 -127.724084 21.548729 BFGS: 2 13:09:29 -130.769048 21.130271 BFGS: 3 13:09:29 -133.828073 20.804831 BFGS: 4 13:09:29 -136.873721 20.504107 BFGS: 5 13:09:29 -139.875068 20.154083 BFGS: 6 13:09:29 -142.822852 19.857271 BFGS: 7 13:09:29 -145.716594 19.551663 BFGS: 8 13:09:29 -148.564785 19.237281 BFGS: 9 13:09:29 -151.362194 18.943813 BFGS: 10 13:09:30 -154.108788 18.647311 BFGS: 11 13:09:30 -156.805984 18.354309 BFGS: 12 13:09:30 -159.458214 18.070138 BFGS: 13 13:09:30 -162.066006 17.785703 BFGS: 14 13:09:30 -164.625818 17.507045 BFGS: 15 13:09:30 -167.140335 17.267501 BFGS: 16 13:09:30 -169.615445 17.034259 BFGS: 17 13:09:31 -172.044646 16.803513 BFGS: 18 13:09:31 -174.430329 16.573149 BFGS: 19 13:09:31 -176.778397 16.349676 BFGS: 20 13:09:31 -179.083186 16.126816 BFGS: 21 13:09:31 -181.346544 15.906401 BFGS: 22 13:09:31 -183.573067 15.691257 BFGS: 23 13:09:31 -185.759934 15.476348 BFGS: 24 13:09:31 -187.908559 15.265132 BFGS: 25 13:09:32 -190.022555 15.055384 BFGS: 26 13:09:33 -192.104170 14.846111 BFGS: 27 13:09:34 -194.152015 14.640996 BFGS: 28 13:09:34 -196.167412 14.434598 BFGS: 29 13:09:34 -198.153065 14.233843 BFGS: 30 13:09:35 -200.108971 14.031399 BFGS: 31 13:09:35 -202.034856 13.831768 BFGS: 32 13:09:35 -203.931313 13.635854 BFGS: 33 13:09:36 -205.798364 13.437952 BFGS: 34 13:09:36 -207.637517 13.246127 BFGS: 35 13:09:36 -209.447488 13.053349 BFGS: 36 13:09:36 -211.229285 12.863658 BFGS: 37 13:09:37 -212.983519 12.675955 BFGS: 38 13:09:37 -214.710355 12.489470 BFGS: 39 13:09:38 -216.409766 12.305278 BFGS: 40 13:09:38 -218.082121 12.123137 BFGS: 41 13:09:38 -219.727717 11.941878 BFGS: 42 13:09:38 -221.347467 11.763947 BFGS: 43 13:09:38 -222.940952 11.586214 BFGS: 44 13:09:39 -224.508685 11.411554 BFGS: 45 13:09:40 -226.050871 11.237779 BFGS: 46 13:09:40 -227.568084 11.066154 BFGS: 47 13:09:40 -229.060519 10.896326 BFGS: 48 13:09:40 -230.528173 10.727775 BFGS: 49 13:09:41 -231.971462 10.561522 BFGS: 50 13:09:41 -233.390629 10.396433 BFGS: 51 13:09:41 -234.786186 10.233115 BFGS: 52 13:09:41 -236.158642 10.074010 BFGS: 53 13:09:41 -237.509522 9.920273 BFGS: 54 13:09:41 -238.845078 9.776228 BFGS: 55 13:09:41 -240.178278 9.717522 BFGS: 56 13:09:41 -241.515387 9.721600 BFGS: 57 13:09:42 -242.850066 9.723178 BFGS: 58 13:09:42 -244.180428 9.722963 BFGS: 59 13:09:42 -245.505264 9.721188 BFGS: 60 13:09:42 -246.823993 9.718197 BFGS: 61 13:09:42 -248.136740 9.714046 BFGS: 62 13:09:42 -249.442591 9.709962 BFGS: 63 13:09:42 -250.828011 9.695867 BFGS: 64 13:09:42 -252.185424 9.690444 BFGS: 65 13:09:42 -253.481343 9.674961 BFGS: 66 13:09:42 -254.673027 9.682420 BFGS: 67 13:09:42 -255.829875 9.703286 BFGS: 68 13:09:42 -257.141701 9.703946 BFGS: 69 13:09:43 -258.470179 9.702340 BFGS: 70 13:09:43 -259.849389 9.691824 BFGS: 71 13:09:43 -261.209621 9.681434 BFGS: 72 13:09:43 -262.524991 9.677289 BFGS: 73 13:09:43 -263.838397 9.672757 BFGS: 74 13:09:43 -265.152310 9.668774 BFGS: 75 13:09:43 -266.454359 9.663159 BFGS: 76 13:09:44 -267.753761 9.657594 BFGS: 77 13:09:44 -269.054956 9.653369 BFGS: 78 13:09:44 -270.355009 9.648018 BFGS: 79 13:09:44 -271.655857 9.641577 BFGS: 80 13:09:44 -272.954704 9.634671 BFGS: 81 13:09:44 -274.248897 9.627282 BFGS: 82 13:09:44 -275.537742 9.619265 BFGS: 83 13:09:44 -276.821422 9.611367 BFGS: 84 13:09:44 -278.101996 9.602948 BFGS: 85 13:09:44 -279.380002 9.593425 BFGS: 86 13:09:45 -280.652102 9.584176 BFGS: 87 13:09:45 -281.919803 9.574205 BFGS: 88 13:09:45 -283.186266 9.562943 BFGS: 89 13:09:45 -284.453657 9.550280 BFGS: 90 13:09:45 -285.721192 9.536383 BFGS: 91 13:09:45 -286.989160 9.521020 BFGS: 92 13:09:45 -288.257038 9.504195 BFGS: 93 13:09:45 -289.525600 9.485727 BFGS: 94 13:09:45 -290.793943 9.466343 BFGS: 95 13:09:45 -292.059560 9.446127 BFGS: 96 13:09:45 -293.314648 9.424494 BFGS: 97 13:09:45 -294.558653 9.401939 BFGS: 98 13:09:45 -295.775995 9.381339 BFGS: 99 13:09:46 -296.976785 9.363974 BFGS: 100 13:09:46 -298.183249 9.344004 BFGS: 101 13:09:46 -299.385794 9.320506 BFGS: 102 13:09:46 -300.562367 9.291413 BFGS: 103 13:09:46 -301.900292 9.255757 BFGS: 104 13:09:46 -303.136485 9.223694 BFGS: 105 13:09:46 -304.383345 9.185339 BFGS: 106 13:09:46 -305.604508 9.147289 BFGS: 107 13:09:47 -306.826729 9.105334 BFGS: 108 13:09:47 -308.034298 9.061055 BFGS: 109 13:09:47 -309.235479 9.013656 BFGS: 110 13:09:47 -310.422294 8.962671 BFGS: 111 13:09:47 -311.600276 8.908569 BFGS: 112 13:09:47 -312.760661 8.849609 BFGS: 113 13:09:48 -313.912403 8.787819 BFGS: 114 13:09:48 -315.041238 8.719494 BFGS: 115 13:09:48 -316.163347 8.648779 BFGS: 116 13:09:48 -317.258951 8.570629 BFGS: 117 13:09:48 -318.345951 8.489091 BFGS: 118 13:09:48 -319.407177 8.400750 BFGS: 119 13:09:49 -320.457837 8.307268 BFGS: 120 13:09:49 -321.482210 8.207308 BFGS: 121 13:09:49 -322.497742 8.100503 BFGS: 122 13:09:49 -323.478392 7.986813 BFGS: 123 13:09:50 -324.452652 7.863757 BFGS: 124 13:09:50 -325.377724 7.732223 BFGS: 125 13:09:50 -326.295866 7.591283 BFGS: 126 13:09:50 -327.154145 7.441250 BFGS: 127 13:09:51 -327.992657 7.283036 BFGS: 128 13:09:51 -328.771427 7.113693 BFGS: 129 13:09:51 -329.512726 6.940223 BFGS: 130 13:09:51 -330.207510 6.755950 BFGS: 131 13:09:51 -330.859758 6.570346 BFGS: 132 13:09:51 -331.484312 6.379475 BFGS: 133 13:09:52 -332.083414 6.295218 BFGS: 134 13:09:52 -332.665664 6.404302 BFGS: 135 13:09:52 -333.245833 6.669248 BFGS: 136 13:09:52 -333.831019 6.792697 BFGS: 137 13:09:52 -334.404248 6.840024 BFGS: 138 13:09:52 -334.957248 7.121366 BFGS: 139 13:09:52 -335.505433 6.905910 BFGS: 140 13:09:52 -336.069412 7.026726 BFGS: 141 13:09:52 -336.655220 6.540883 BFGS: 142 13:09:52 -337.270106 6.287098 BFGS: 143 13:09:52 -337.926144 5.686066 BFGS: 144 13:09:52 -338.582002 5.683795 BFGS: 145 13:09:52 -339.276637 6.059691 BFGS: 146 13:09:52 -339.937562 5.966859 BFGS: 147 13:09:52 -340.563093 6.332273 BFGS: 148 13:09:53 -341.090065 6.087225 BFGS: 149 13:09:53 -341.579893 6.470594 BFGS: 150 13:09:53 -342.003376 6.349717 BFGS: 151 13:09:53 -342.402853 6.591518 BFGS: 152 13:09:53 -342.780838 6.383986 BFGS: 153 13:09:54 -343.171207 6.263495 BFGS: 154 13:09:55 -343.561513 5.510741 BFGS: 155 13:09:55 -343.910179 5.404618 BFGS: 156 13:09:56 -344.215301 5.266413 BFGS: 157 13:09:56 -344.488824 4.255609 BFGS: 158 13:09:56 -344.684014 3.707418 BFGS: 159 13:09:57 -344.860021 3.324573 BFGS: 160 13:09:57 -344.972223 2.842383 BFGS: 161 13:09:57 -345.122154 3.230761 BFGS: 162 13:09:57 -345.211207 3.482282 BFGS: 163 13:09:57 -345.339523 3.663574 BFGS: 164 13:09:57 -345.439008 2.749027 BFGS: 165 13:09:57 -345.512415 2.443880 BFGS: 166 13:09:58 -345.582476 1.837373 BFGS: 167 13:09:58 -345.651269 1.847503 BFGS: 168 13:09:58 -345.756174 2.266088 BFGS: 169 13:09:58 -345.872142 2.463547 BFGS: 170 13:09:58 -346.025946 2.504318 BFGS: 171 13:09:58 -346.218334 2.545561 BFGS: 172 13:09:59 -346.406763 2.811362 BFGS: 173 13:09:59 -346.617786 2.833127 BFGS: 174 13:09:59 -346.856992 2.782396 BFGS: 175 13:09:59 -347.165328 4.870110 BFGS: 176 13:09:59 -347.409132 4.515372 BFGS: 177 13:09:59 -347.549728 4.544926 BFGS: 178 13:09:59 -347.860973 3.068558 BFGS: 179 13:09:59 -348.074561 2.526170 BFGS: 180 13:09:59 -348.262275 1.880898 BFGS: 181 13:09:59 -348.416814 2.220684 BFGS: 182 13:09:59 -348.555992 2.182726 BFGS: 183 13:10:00 -348.678699 1.921093 BFGS: 184 13:10:00 -348.774125 1.467501 BFGS: 185 13:10:00 -348.847496 1.449476 BFGS: 186 13:10:00 -348.899969 0.941950 BFGS: 187 13:10:00 -348.940438 0.960834 BFGS: 188 13:10:00 -348.966651 0.746586 BFGS: 189 13:10:00 -348.987397 0.989058 BFGS: 190 13:10:00 -349.004861 1.120170 BFGS: 191 13:10:01 -349.018524 1.014219 BFGS: 192 13:10:01 -349.028746 0.851139 BFGS: 193 13:10:01 -349.037285 0.796682 BFGS: 194 13:10:01 -349.042812 0.773382 BFGS: 195 13:10:01 -349.047526 0.660715 BFGS: 196 13:10:01 -349.051368 0.662842 BFGS: 197 13:10:01 -349.056143 0.588085 BFGS: 198 13:10:01 -349.059648 0.535843 BFGS: 199 13:10:01 -349.062240 0.506036 BFGS: 200 13:10:01 -349.064101 0.461193 BFGS: 201 13:10:02 -349.065833 0.378075 BFGS: 202 13:10:02 -349.067375 0.362042 BFGS: 203 13:10:02 -349.068840 0.356216 BFGS: 204 13:10:02 -349.070057 0.413699 BFGS: 205 13:10:02 -349.071114 0.463608 BFGS: 206 13:10:02 -349.071985 0.527791 BFGS: 207 13:10:02 -349.072802 0.512716 BFGS: 208 13:10:02 -349.073759 0.503226 BFGS: 209 13:10:02 -349.075189 0.423202 BFGS: 210 13:10:02 -349.077596 0.402180 BFGS: 211 13:10:02 -349.081298 0.414588 BFGS: 212 13:10:02 -349.085586 0.369121 BFGS: 213 13:10:02 -349.089049 0.402134 BFGS: 214 13:10:02 -349.091408 0.442062 BFGS: 215 13:10:02 -349.093497 0.447733 BFGS: 216 13:10:02 -349.095973 0.492683 BFGS: 217 13:10:02 -349.098835 0.450176 BFGS: 218 13:10:02 -349.101729 0.453271 BFGS: 219 13:10:02 -349.104177 0.505712 BFGS: 220 13:10:02 -349.106525 0.551986 BFGS: 221 13:10:02 -349.111244 0.826593 BFGS: 222 13:10:02 -349.119959 1.424338 BFGS: 223 13:10:03 -349.131696 2.170296 BFGS: 224 13:10:03 -349.156468 2.868842 BFGS: 225 13:10:03 -349.198904 3.503517 BFGS: 226 13:10:03 -349.253594 3.959206 BFGS: 227 13:10:03 -349.297336 4.229653 BFGS: 228 13:10:03 -349.373081 4.119162 BFGS: 229 13:10:03 -349.472161 3.952068 BFGS: 230 13:10:03 -349.595511 3.942264 BFGS: 231 13:10:03 -349.737038 3.958436 BFGS: 232 13:10:03 -349.893464 3.905805 BFGS: 233 13:10:03 -350.184857 3.596841 BFGS: 234 13:10:03 -350.371463 3.239765 BFGS: 235 13:10:03 -350.641718 2.957328 BFGS: 236 13:10:03 -350.859439 2.206109 BFGS: 237 13:10:04 -351.005839 1.928192 BFGS: 238 13:10:04 -351.104351 1.686643 BFGS: 239 13:10:04 -351.150608 1.840585 BFGS: 240 13:10:04 -351.282320 2.622432 BFGS: 241 13:10:04 -351.393591 2.982995 BFGS: 242 13:10:05 -351.478798 3.213448 BFGS: 243 13:10:05 -351.566000 3.036673 BFGS: 244 13:10:05 -351.647241 2.675354 BFGS: 245 13:10:05 -351.715137 2.434170 BFGS: 246 13:10:05 -351.811986 2.731586 BFGS: 247 13:10:05 -351.894072 2.406581 BFGS: 248 13:10:06 -351.988759 2.191511 BFGS: 249 13:10:06 -352.047038 3.328005 BFGS: 250 13:10:06 -352.132071 2.767809 BFGS: 251 13:10:06 -352.210904 2.029402 BFGS: 252 13:10:06 -352.277754 1.790240 BFGS: 253 13:10:06 -352.330888 2.416071 BFGS: 254 13:10:06 -352.416691 2.150680 BFGS: 255 13:10:06 -352.616159 2.147819 BFGS: 256 13:10:06 -352.787809 2.277394 BFGS: 257 13:10:06 -352.942393 2.167649 BFGS: 258 13:10:06 -353.054058 2.015054 BFGS: 259 13:10:06 -353.136367 1.940856 BFGS: 260 13:10:06 -353.212868 1.630259 BFGS: 261 13:10:06 -353.230677 1.323191 BFGS: 262 13:10:06 -353.272890 1.302691 BFGS: 263 13:10:07 -353.302433 1.678211 BFGS: 264 13:10:07 -353.330675 1.303969 BFGS: 265 13:10:07 -353.355440 1.164770 BFGS: 266 13:10:07 -353.385268 1.367503 BFGS: 267 13:10:07 -353.396057 1.545215 BFGS: 268 13:10:07 -353.416799 1.486009 BFGS: 269 13:10:07 -353.432447 1.414666 BFGS: 270 13:10:07 -353.447775 1.469816 BFGS: 271 13:10:07 -353.453720 1.494881 BFGS: 272 13:10:07 -353.464456 1.394319 BFGS: 273 13:10:07 -353.470813 1.353045 BFGS: 274 13:10:07 -353.477153 1.340947 BFGS: 275 13:10:07 -353.481509 1.397016 BFGS: 276 13:10:08 -353.488462 1.420596 BFGS: 277 13:10:08 -353.496415 1.420413 BFGS: 278 13:10:08 -353.507539 1.469746 BFGS: 279 13:10:08 -353.521161 1.522662 BFGS: 280 13:10:08 -353.527559 1.509706 BFGS: 281 13:10:08 -353.530477 1.507586 BFGS: 282 13:10:08 -353.531668 1.518507 BFGS: 283 13:10:08 -353.532421 1.544206 BFGS: 284 13:10:08 -353.532814 1.566833 BFGS: 285 13:10:09 -353.533047 1.591373 BFGS: 286 13:10:09 -353.533165 1.608223 BFGS: 287 13:10:09 -353.533268 1.627422 BFGS: 288 13:10:10 -353.533312 1.634730 BFGS: 289 13:10:10 -353.533366 1.639789 BFGS: 290 13:10:10 -353.533392 1.637341 BFGS: 291 13:10:10 -353.533420 1.631187 BFGS: 292 13:10:10 -353.533434 1.627470 BFGS: 293 13:10:11 -353.533444 1.625557 BFGS: 294 13:10:11 -353.533449 1.625651 BFGS: 295 13:10:11 -353.533452 1.626152 BFGS: 296 13:10:11 -353.533453 1.626844 BFGS: 297 13:10:11 -353.533454 1.627534 BFGS: 298 13:10:11 -353.533454 1.627924 BFGS: 299 13:10:11 -353.533455 1.628391 BFGS: 300 13:10:11 -353.533455 1.628409 BFGS: 301 13:10:11 -353.533455 1.628315 BFGS: 302 13:10:11 -353.533455 1.628171 BFGS: 303 13:10:11 -353.533455 1.627921 BFGS: 304 13:10:11 -353.533455 1.627809 BFGS: 305 13:10:12 -353.533455 1.627579 BFGS: 306 13:10:12 -353.533455 1.627581 BFGS: 307 13:10:12 -353.533455 1.627617 BFGS: 308 13:10:12 -353.533455 1.627639 BFGS: 309 13:10:12 -353.533455 1.627690 BFGS: 310 13:10:12 -353.533455 1.627699 BFGS: 311 13:10:12 -353.533455 1.627701 BFGS: 312 13:10:12 -353.533455 1.627683 BFGS: 313 13:10:12 -353.533455 1.627614 BFGS: 314 13:10:12 -353.533455 1.627490 BFGS: 315 13:10:12 -353.533455 1.627322 BFGS: 316 13:10:12 -353.533455 1.627236 BFGS: 317 13:10:12 -353.533455 1.627259 BFGS: 318 13:10:12 -353.533455 1.627297 BFGS: 319 13:10:12 -353.533455 1.627329 BFGS: 320 13:10:12 -353.533455 1.627352 BFGS: 321 13:10:12 -353.533455 1.627388 BFGS: 322 13:10:12 -353.533455 1.627394 BFGS: 323 13:10:12 -353.533455 1.627440 BFGS: 324 13:10:12 -353.533455 1.627460 BFGS: 325 13:10:12 -353.533455 1.627509 BFGS: 326 13:10:12 -353.533455 1.627564 BFGS: 327 13:10:13 -353.533455 1.627630 BFGS: 328 13:10:13 -353.533455 1.627656 BFGS: 329 13:10:13 -353.533455 1.627601 BFGS: 330 13:10:13 -353.533455 1.627522 BFGS: 331 13:10:13 -353.533455 1.627502 BFGS: 332 13:10:13 -353.533455 1.627532 BFGS: 333 13:10:13 -353.533455 1.627576 BFGS: 334 13:10:13 -353.533455 1.627641 BFGS: 335 13:10:13 -353.533455 1.627671 BFGS: 336 13:10:13 -353.533455 1.627710 BFGS: 337 13:10:13 -353.533455 1.627711 BFGS: 338 13:10:13 -353.533455 1.627705 BFGS: 339 13:10:13 -353.533455 1.627704 BFGS: 340 13:10:13 -353.533455 1.627702 BFGS: 341 13:10:13 -353.533455 1.627702 BFGS: 342 13:10:13 -353.533455 1.627705 BFGS: 343 13:10:13 -353.533455 1.627710 BFGS: 344 13:10:14 -353.533455 1.627721 BFGS: 345 13:10:14 -353.533455 1.627738 BFGS: 346 13:10:14 -353.533455 1.627768 BFGS: 347 13:10:14 -353.533455 1.627817 BFGS: 348 13:10:15 -353.533455 1.627897 BFGS: 349 13:10:15 -353.533455 1.628028 BFGS: 350 13:10:15 -353.533455 1.628242 BFGS: 351 13:10:15 -353.533455 1.628588 BFGS: 352 13:10:15 -353.533456 1.629149 BFGS: 353 13:10:15 -353.533456 1.630056 BFGS: 354 13:10:15 -353.533458 1.631517 BFGS: 355 13:10:15 -353.533462 1.633865 BFGS: 356 13:10:15 -353.533474 1.637616 BFGS: 357 13:10:15 -353.533505 1.643557 BFGS: 358 13:10:15 -353.533585 1.652828 BFGS: 359 13:10:15 -353.533795 1.666926 BFGS: 360 13:10:15 -353.534343 1.687337 BFGS: 361 13:10:15 -353.535764 1.713962 BFGS: 362 13:10:16 -353.539403 1.740013 BFGS: 363 13:10:16 -353.548410 1.737945 BFGS: 364 13:10:16 -353.568900 1.629865 BFGS: 365 13:10:16 -353.606540 1.270974 BFGS: 366 13:10:16 -353.647047 0.832928 BFGS: 367 13:10:16 -353.676306 0.418977 BFGS: 368 13:10:16 -353.685970 0.348402 BFGS: 369 13:10:16 -353.686257 0.120892 BFGS: 370 13:10:16 -353.686437 0.075498 BFGS: 371 13:10:16 -353.686564 0.037544 BFGS: 372 13:10:16 -353.686556 0.025633 BFGS: 373 13:10:16 -353.686566 0.015491 BFGS: 374 13:10:16 -353.686556 0.065562 BFGS: 375 13:10:16 -353.686570 0.011709 BFGS: 376 13:10:16 -353.686572 0.009663 BFGS: 377 13:10:17 -353.686571 0.029967 BFGS: 378 13:10:17 -353.686573 0.009373 BFGS: 379 13:10:17 -353.686573 0.009363 BFGS: 380 13:10:17 -353.686576 0.010405 BFGS: 381 13:10:17 -353.686578 0.011867 BFGS: 382 13:10:17 -353.686583 0.014704 BFGS: 383 13:10:17 -353.686584 0.013976 BFGS: 384 13:10:17 -353.686586 0.012204 BFGS: 385 13:10:17 -353.686586 0.011493 BFGS: 386 13:10:18 -353.686587 0.004652 BFGS: 387 13:10:18 -353.686587 0.001210 BFGS: 388 13:10:18 -353.686587 0.000097 BFGS: 389 13:10:18 -353.686587 0.000043 BFGS: 390 13:10:18 -353.686587 0.000010 BFGS: 391 13:10:18 -353.686587 0.000002 BFGS: 392 13:10:18 -353.686587 0.000001 BFGS: 393 13:10:18 -353.686587 0.000000 BFGS: 394 13:10:18 -353.686587 0.000000 BFGS: 395 13:10:18 -353.686587 0.000000 BFGS: 396 13:10:18 -353.686587 0.000000 BFGS: 397 13:10:18 -353.686587 0.000000 BFGS: 398 13:10:18 -353.686587 0.000000 Minimization converged after 398 steps. Maximum force component: 8.162928047969562e-09 eV/Angstrom Maximum stress component: 6.146381746893341e-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', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.57537382e-02] [3.42886685e-29 0.00000000e+00 9.86736739e-02] [1.32716006e-28 0.00000000e+00 2.56661085e-01] [1.92323687e-29 0.00000000e+00 9.54254641e-01] [9.31831070e-29 0.00000000e+00 3.73552449e-01] [1.41941347e-28 0.00000000e+00 7.97684302e-01] [0.00000000e+00 0.00000000e+00 4.76414670e-01] [1.84975998e-29 0.00000000e+00 6.94892551e-01] [0.00000000e+00 0.00000000e+00 5.77698737e-01] [6.66666667e-01 3.33333333e-01 6.57845681e-01] [6.66666667e-01 3.33333333e-01 5.14893468e-01] [6.66666667e-01 3.33333333e-01 7.18903130e-01] [6.66666667e-01 3.33333333e-01 4.36831770e-01] [6.66666667e-01 3.33333333e-01 8.76697465e-01] [6.66666667e-01 3.33333333e-01 1.38173603e-01] [6.66666667e-01 3.33333333e-01 9.87229005e-01] [6.66666667e-01 3.33333333e-01 2.96109005e-01] [6.66666667e-01 3.33333333e-01 2.17164809e-01] [3.33333333e-01 6.66666667e-01 7.58171216e-01] [3.33333333e-01 6.66666667e-01 5.91483082e-02] [3.33333333e-01 6.66666667e-01 1.77667691e-01] [3.33333333e-01 6.66666667e-01 3.36543982e-01] [3.33333333e-01 6.66666667e-01 3.97571166e-01] [3.33333333e-01 6.66666667e-01 5.57012900e-01] [3.33333333e-01 6.66666667e-01 6.18235099e-01] [3.33333333e-01 6.66666667e-01 8.37179291e-01] [3.33333333e-01 6.66666667e-01 9.15796957e-01] [0.00000000e+00 0.00000000e+00 2.26979679e-01] [0.00000000e+00 0.00000000e+00 3.45535259e-01] [0.00000000e+00 0.00000000e+00 6.89816627e-02] [0.00000000e+00 0.00000000e+00 4.46668837e-01] [0.00000000e+00 0.00000000e+00 9.97519338e-01] [0.00000000e+00 0.00000000e+00 5.48352453e-01] [0.00000000e+00 0.00000000e+00 6.66881638e-01] [0.00000000e+00 0.00000000e+00 7.68004548e-01] [0.00000000e+00 0.00000000e+00 9.26031330e-01] [6.66666667e-01 3.33333333e-01 9.57674774e-01] [6.66666667e-01 3.33333333e-01 6.88582350e-01] [6.66666667e-01 3.33333333e-01 2.66468218e-01] [6.66666667e-01 3.33333333e-01 4.07163502e-01] [6.66666667e-01 3.33333333e-01 8.46995304e-01] [6.66666667e-01 3.33333333e-01 4.86160048e-01] [6.66666667e-01 3.33333333e-01 6.27314771e-01] [6.66666667e-01 3.33333333e-01 1.08486414e-01] [6.66666667e-01 3.33333333e-01 1.87477285e-01] [3.33333333e-01 6.66666667e-01 5.87687493e-01] [3.33333333e-01 6.66666667e-01 5.25936229e-01] [3.33333333e-01 6.66666667e-01 7.28499149e-01] [3.33333333e-01 6.66666667e-01 2.92263452e-02] [3.33333333e-01 6.66666667e-01 8.07492935e-01] [3.33333333e-01 6.66666667e-01 3.67249612e-01] [3.33333333e-01 6.66666667e-01 8.86484634e-01] [3.33333333e-01 6.66666667e-01 1.47988849e-01] [3.33333333e-01 6.66666667e-01 3.05970473e-01]] cellpar = Cell([[3.534716433294474, 2.5678950819788123e-17, 1.9456667165402984e-15], [-1.767358216647237, 3.061154226407339, -1.6306539364795178e-15], [4.5847214660715814e-14, -1.784849105699694e-14, 72.76895925098022]]) forces = [[-6.84516365e-25 2.66484765e-25 -1.08646826e-09] [-8.12337602e-25 3.16246048e-25 -1.28934685e-09] [ 6.00468992e-25 -2.33764810e-25 9.53067791e-10] [ 8.34159115e-25 -3.24740520e-25 1.32397913e-09] [-3.66462417e-25 1.42665181e-25 -5.81651227e-10] [-9.84666060e-25 3.83334157e-25 -1.56286756e-09] [ 8.55258670e-25 -3.32955379e-25 1.35747141e-09] [ 5.55039912e-25 -2.16079100e-25 8.80962497e-10] [-3.20743383e-25 1.24866591e-25 -5.09085718e-10] [ 1.16006970e-24 -4.51619264e-25 1.84126847e-09] [-5.01026132e-25 1.95051335e-25 -7.95231520e-10] [-2.73424741e-24 1.06445268e-24 -4.33981301e-09] [ 3.66275795e-25 -1.42592528e-25 5.81355020e-10] [ 2.91958338e-25 -1.13660466e-25 4.63397931e-10] [-9.80515679e-25 3.81718398e-25 -1.55628005e-09] [ 2.05324091e-24 -7.99336090e-25 3.25890973e-09] [-2.01512498e-24 7.84495645e-25 -3.19841781e-09] [ 1.22765788e-24 -4.77931774e-25 1.94854555e-09] [-1.14617824e-24 4.46211449e-25 -1.81922061e-09] [-2.00725545e-24 7.81432008e-25 -3.18592724e-09] [-9.32105875e-25 3.62872281e-25 -1.47944373e-09] [ 3.22714354e-24 -1.25633898e-24 5.12214055e-09] [-4.24867375e-25 1.65402448e-25 -6.74351908e-10] [-1.60970463e-24 6.26663995e-25 -2.55493232e-09] [ 3.08040182e-25 -1.19921188e-25 4.88923124e-10] [ 7.87959194e-25 -3.06755443e-25 1.25065330e-09] [-1.37130139e-24 5.33852726e-25 -2.17653734e-09] [-4.87290826e-26 1.89704130e-26 -7.73430764e-11] [-2.42455379e-24 9.43887803e-25 -3.84826554e-09] [ 2.77003949e-24 -1.07838667e-24 4.39662240e-09] [ 1.75972629e-25 -6.85058671e-26 2.79307522e-10] [-9.70901378e-25 3.77975153e-25 -1.54101870e-09] [ 1.02260392e-24 -3.98103508e-25 1.62308275e-09] [ 1.69024911e-24 -6.58019373e-25 2.68277593e-09] [-5.54375805e-25 2.15820561e-25 -8.79908424e-10] [-1.72921236e-24 6.73188799e-25 -2.74461567e-09] [-1.60504303e-24 6.24848675e-25 -2.54753120e-09] [ 1.13875133e-24 -4.43320125e-25 1.80743257e-09] [-6.22949514e-25 2.42516561e-25 -9.88749003e-10] [-5.14295543e-24 2.00217166e-24 -8.16292805e-09] [ 8.13543223e-25 -3.16715400e-25 1.29126042e-09] [ 1.31055101e-24 -5.10205922e-25 2.08010219e-09] [-1.95618599e-24 7.61550476e-25 -3.10486950e-09] [ 3.08083805e-24 -1.19938170e-24 4.88992364e-09] [-1.52347100e-24 5.93092923e-25 -2.41806182e-09] [-1.48499062e-24 5.78112368e-25 -2.35698554e-09] [ 2.47300366e-24 -9.62749515e-25 3.92516544e-09] [ 1.97911619e-24 -7.70477290e-25 3.14126445e-09] [ 1.59286626e-24 -6.20108756e-25 2.52820637e-09] [-6.28374524e-25 2.44628538e-25 -9.97359610e-10] [ 1.64257805e-24 -6.39461738e-25 2.60710920e-09] [ 2.37200439e-24 -9.23430124e-25 3.76485882e-09] [-1.44447754e-24 5.62340475e-25 -2.29268295e-09] [ 2.69790582e-24 -1.05030476e-24 4.28213143e-09]] stress = [ 5.01941538e-11 5.01941538e-11 6.14638175e-11 1.05561046e-26 -3.95391869e-26 7.68516984e-28] energy per atom = -6.549751615116735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0