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 15:53:52 -124.463859 21.4899 BFGS: 1 15:53:52 -127.724084 21.5487 BFGS: 2 15:53:52 -130.769048 21.1303 BFGS: 3 15:53:52 -133.828073 20.8048 BFGS: 4 15:53:53 -136.873721 20.5041 BFGS: 5 15:53:53 -139.875068 20.1541 BFGS: 6 15:53:53 -142.822852 19.8573 BFGS: 7 15:53:53 -145.716594 19.5517 BFGS: 8 15:53:53 -148.564785 19.2373 BFGS: 9 15:53:53 -151.362194 18.9438 BFGS: 10 15:53:53 -154.108788 18.6473 BFGS: 11 15:53:54 -156.805984 18.3543 BFGS: 12 15:53:54 -159.458214 18.0701 BFGS: 13 15:53:54 -162.066006 17.7857 BFGS: 14 15:53:54 -164.625818 17.5070 BFGS: 15 15:53:54 -167.140335 17.2675 BFGS: 16 15:53:54 -169.615445 17.0343 BFGS: 17 15:53:54 -172.044646 16.8035 BFGS: 18 15:53:54 -174.430329 16.5731 BFGS: 19 15:53:54 -176.778397 16.3497 BFGS: 20 15:53:54 -179.083186 16.1268 BFGS: 21 15:53:54 -181.346544 15.9064 BFGS: 22 15:53:54 -183.573067 15.6913 BFGS: 23 15:53:54 -185.759934 15.4763 BFGS: 24 15:53:54 -187.908559 15.2651 BFGS: 25 15:53:54 -190.022555 15.0554 BFGS: 26 15:53:54 -192.104170 14.8461 BFGS: 27 15:53:55 -194.152015 14.6410 BFGS: 28 15:53:55 -196.167412 14.4346 BFGS: 29 15:53:55 -198.153065 14.2338 BFGS: 30 15:53:55 -200.108971 14.0314 BFGS: 31 15:53:55 -202.034856 13.8318 BFGS: 32 15:53:55 -203.931313 13.6359 BFGS: 33 15:53:55 -205.798364 13.4380 BFGS: 34 15:53:55 -207.637517 13.2461 BFGS: 35 15:53:55 -209.447488 13.0533 BFGS: 36 15:53:55 -211.229285 12.8637 BFGS: 37 15:53:55 -212.983519 12.6760 BFGS: 38 15:53:55 -214.710355 12.4895 BFGS: 39 15:53:55 -216.409766 12.3053 BFGS: 40 15:53:55 -218.082121 12.1231 BFGS: 41 15:53:55 -219.727717 11.9419 BFGS: 42 15:53:55 -221.347467 11.7639 BFGS: 43 15:53:55 -222.940952 11.5862 BFGS: 44 15:53:55 -224.508685 11.4116 BFGS: 45 15:53:55 -226.050871 11.2378 BFGS: 46 15:53:56 -227.568084 11.0662 BFGS: 47 15:53:56 -229.060519 10.8963 BFGS: 48 15:53:56 -230.528173 10.7278 BFGS: 49 15:53:56 -231.971462 10.5615 BFGS: 50 15:53:56 -233.390629 10.3964 BFGS: 51 15:53:56 -234.786186 10.2331 BFGS: 52 15:53:56 -236.158642 10.0740 BFGS: 53 15:53:56 -237.509522 9.9203 BFGS: 54 15:53:56 -238.845078 9.7762 BFGS: 55 15:53:56 -240.178278 9.7175 BFGS: 56 15:53:56 -241.515387 9.7216 BFGS: 57 15:53:56 -242.850066 9.7232 BFGS: 58 15:53:56 -244.180428 9.7230 BFGS: 59 15:53:56 -245.505264 9.7212 BFGS: 60 15:53:56 -246.823993 9.7182 BFGS: 61 15:53:57 -248.136740 9.7140 BFGS: 62 15:53:57 -249.442591 9.7100 BFGS: 63 15:53:57 -250.828011 9.6959 BFGS: 64 15:53:57 -252.185424 9.6904 BFGS: 65 15:53:57 -253.481343 9.6750 BFGS: 66 15:53:57 -254.673027 9.6824 BFGS: 67 15:53:57 -255.829875 9.7033 BFGS: 68 15:53:57 -257.141701 9.7039 BFGS: 69 15:53:57 -258.470179 9.7023 BFGS: 70 15:53:57 -259.849389 9.6918 BFGS: 71 15:53:57 -261.209623 9.6814 BFGS: 72 15:53:57 -262.524995 9.6773 BFGS: 73 15:53:57 -263.838401 9.6728 BFGS: 74 15:53:57 -265.152314 9.6688 BFGS: 75 15:53:57 -266.454358 9.6632 BFGS: 76 15:53:57 -267.753760 9.6576 BFGS: 77 15:53:57 -269.054956 9.6534 BFGS: 78 15:53:57 -270.355008 9.6480 BFGS: 79 15:53:57 -271.655854 9.6416 BFGS: 80 15:53:57 -272.954700 9.6347 BFGS: 81 15:53:57 -274.248889 9.6273 BFGS: 82 15:53:57 -275.537729 9.6193 BFGS: 83 15:53:57 -276.821404 9.6114 BFGS: 84 15:53:57 -278.101973 9.6029 BFGS: 85 15:53:57 -279.379972 9.5934 BFGS: 86 15:53:57 -280.652065 9.5842 BFGS: 87 15:53:57 -281.919757 9.5742 BFGS: 88 15:53:57 -283.186213 9.5629 BFGS: 89 15:53:57 -284.453595 9.5503 BFGS: 90 15:53:57 -285.721123 9.5364 BFGS: 91 15:53:58 -286.989083 9.5210 BFGS: 92 15:53:58 -288.256954 9.5042 BFGS: 93 15:53:58 -289.525510 9.4857 BFGS: 94 15:53:58 -290.793849 9.4663 BFGS: 95 15:53:58 -292.059445 9.4461 BFGS: 96 15:53:58 -293.314529 9.4245 BFGS: 97 15:53:58 -294.558513 9.4019 BFGS: 98 15:53:58 -295.775960 9.3813 BFGS: 99 15:53:58 -296.976767 9.3640 BFGS: 100 15:53:58 -298.183303 9.3440 BFGS: 101 15:53:58 -299.385906 9.3205 BFGS: 102 15:53:58 -300.562516 9.2914 BFGS: 103 15:53:58 -301.900612 9.2557 BFGS: 104 15:53:58 -303.136943 9.2237 BFGS: 105 15:53:58 -304.383794 9.1853 BFGS: 106 15:53:58 -305.605000 9.1473 BFGS: 107 15:53:58 -306.827208 9.1053 BFGS: 108 15:53:58 -308.034783 9.0611 BFGS: 109 15:53:58 -309.235948 9.0137 BFGS: 110 15:53:58 -310.422762 8.9627 BFGS: 111 15:53:58 -311.600732 8.9086 BFGS: 112 15:53:58 -312.761125 8.8496 BFGS: 113 15:53:59 -313.912865 8.7878 BFGS: 114 15:53:59 -315.041721 8.7195 BFGS: 115 15:53:59 -316.163842 8.6488 BFGS: 116 15:53:59 -317.259491 8.5706 BFGS: 117 15:53:59 -318.346504 8.4891 BFGS: 118 15:53:59 -319.407801 8.4008 BFGS: 119 15:53:59 -320.458457 8.3073 BFGS: 120 15:53:59 -321.482923 8.2073 BFGS: 121 15:53:59 -322.498356 8.1005 BFGS: 122 15:53:59 -323.479057 7.9868 BFGS: 123 15:53:59 -324.453030 7.8637 BFGS: 124 15:53:59 -325.377806 7.7321 BFGS: 125 15:53:59 -326.295549 7.5911 BFGS: 126 15:53:59 -327.153053 7.4410 BFGS: 127 15:53:59 -327.990698 7.2827 BFGS: 128 15:53:59 -328.768263 7.1133 BFGS: 129 15:53:59 -329.508212 6.9398 BFGS: 130 15:53:59 -330.201625 6.7555 BFGS: 131 15:53:59 -330.852797 6.5700 BFGS: 132 15:53:59 -331.476495 6.3793 BFGS: 133 15:53:59 -332.075256 6.2865 BFGS: 134 15:53:59 -332.657205 6.3940 BFGS: 135 15:53:59 -333.237067 6.6592 BFGS: 136 15:53:59 -333.822007 6.7801 BFGS: 137 15:53:59 -334.396286 6.8274 BFGS: 138 15:53:59 -334.951436 7.0993 BFGS: 139 15:53:59 -335.501504 6.8949 BFGS: 140 15:53:59 -336.065965 7.0106 BFGS: 141 15:53:59 -336.651538 6.5347 BFGS: 142 15:53:59 -337.265494 6.2819 BFGS: 143 15:53:59 -337.920208 5.7074 BFGS: 144 15:53:59 -338.577343 5.7019 BFGS: 145 15:53:59 -339.271991 6.0244 BFGS: 146 15:53:59 -339.933685 5.9277 BFGS: 147 15:53:59 -340.558302 6.2850 BFGS: 148 15:53:59 -341.082580 6.0439 BFGS: 149 15:53:59 -341.571718 6.4410 BFGS: 150 15:53:59 -341.995007 6.3219 BFGS: 151 15:53:59 -342.394953 6.5665 BFGS: 152 15:53:59 -342.773440 6.3871 BFGS: 153 15:53:59 -343.163171 6.3080 BFGS: 154 15:53:59 -343.555136 5.5749 BFGS: 155 15:53:59 -343.910703 5.4471 BFGS: 156 15:53:59 -344.221442 5.3276 BFGS: 157 15:54:00 -344.493557 4.2454 BFGS: 158 15:54:00 -344.688023 3.7771 BFGS: 159 15:54:00 -344.859321 4.1403 BFGS: 160 15:54:00 -344.970944 2.8059 BFGS: 161 15:54:00 -345.104196 3.2748 BFGS: 162 15:54:00 -345.214293 3.7196 BFGS: 163 15:54:00 -345.309099 3.5549 BFGS: 164 15:54:00 -345.422200 2.9762 BFGS: 165 15:54:00 -345.501248 2.0275 BFGS: 166 15:54:00 -345.559679 2.3997 BFGS: 167 15:54:00 -345.632622 1.9696 BFGS: 168 15:54:00 -345.744905 2.2656 BFGS: 169 15:54:00 -345.868581 2.5479 BFGS: 170 15:54:00 -346.023981 2.5440 BFGS: 171 15:54:00 -346.222141 2.6636 BFGS: 172 15:54:00 -346.414023 2.9143 BFGS: 173 15:54:00 -346.630080 2.9672 BFGS: 174 15:54:00 -346.887019 2.6517 BFGS: 175 15:54:00 -347.207194 5.7540 BFGS: 176 15:54:00 -347.527188 4.3347 BFGS: 177 15:54:00 -347.599031 4.0167 BFGS: 178 15:54:00 -347.854273 3.4958 BFGS: 179 15:54:00 -348.052526 4.3849 BFGS: 180 15:54:00 -348.276785 2.3131 BFGS: 181 15:54:00 -348.432128 3.0115 BFGS: 182 15:54:00 -348.552757 2.7109 BFGS: 183 15:54:00 -348.677874 1.7178 BFGS: 184 15:54:00 -348.762716 1.7362 BFGS: 185 15:54:00 -348.835996 1.3228 BFGS: 186 15:54:00 -348.898043 0.8968 BFGS: 187 15:54:00 -348.938450 0.8365 BFGS: 188 15:54:00 -348.966664 0.7942 BFGS: 189 15:54:00 -348.986728 0.9316 BFGS: 190 15:54:00 -349.000089 1.0255 BFGS: 191 15:54:00 -349.012289 0.9376 BFGS: 192 15:54:00 -349.022650 0.8133 BFGS: 193 15:54:00 -349.032043 0.7364 BFGS: 194 15:54:00 -349.039400 0.7668 BFGS: 195 15:54:00 -349.044221 0.7408 BFGS: 196 15:54:00 -349.047972 0.7097 BFGS: 197 15:54:00 -349.052379 0.6425 BFGS: 198 15:54:01 -349.056829 0.5346 BFGS: 199 15:54:01 -349.060403 0.5415 BFGS: 200 15:54:01 -349.062814 0.4751 BFGS: 201 15:54:01 -349.064668 0.4445 BFGS: 202 15:54:01 -349.066133 0.3818 BFGS: 203 15:54:01 -349.067433 0.3660 BFGS: 204 15:54:01 -349.068411 0.3974 BFGS: 205 15:54:01 -349.069484 0.4583 BFGS: 206 15:54:01 -349.070423 0.5086 BFGS: 207 15:54:01 -349.071609 0.5252 BFGS: 208 15:54:01 -349.072721 0.5191 BFGS: 209 15:54:01 -349.074321 0.4618 BFGS: 210 15:54:01 -349.076289 0.3919 BFGS: 211 15:54:01 -349.079063 0.3442 BFGS: 212 15:54:01 -349.082127 0.3345 BFGS: 213 15:54:01 -349.085426 0.3651 BFGS: 214 15:54:01 -349.088939 0.4446 BFGS: 215 15:54:01 -349.092671 0.4477 BFGS: 216 15:54:01 -349.096120 0.4306 BFGS: 217 15:54:01 -349.098899 0.4173 BFGS: 218 15:54:01 -349.101091 0.4231 BFGS: 219 15:54:01 -349.102963 0.4438 BFGS: 220 15:54:01 -349.105062 0.4687 BFGS: 221 15:54:01 -349.107930 0.5211 BFGS: 222 15:54:01 -349.118413 0.9812 BFGS: 223 15:54:01 -349.167184 1.6609 BFGS: 224 15:54:01 -349.305218 2.4359 BFGS: 225 15:54:01 -349.527888 2.4831 BFGS: 226 15:54:01 -349.774958 3.0011 BFGS: 227 15:54:01 -349.994885 3.3784 BFGS: 228 15:54:01 -350.171749 3.4902 BFGS: 229 15:54:01 -350.309366 2.9207 BFGS: 230 15:54:01 -350.383389 3.2559 BFGS: 231 15:54:01 -350.453372 3.0238 BFGS: 232 15:54:01 -350.519322 2.9125 BFGS: 233 15:54:01 -350.600433 2.9560 BFGS: 234 15:54:01 -350.671179 2.9473 BFGS: 235 15:54:01 -350.741027 2.7871 BFGS: 236 15:54:01 -350.791381 2.5228 BFGS: 237 15:54:01 -350.836852 2.2736 BFGS: 238 15:54:01 -350.888792 1.5236 BFGS: 239 15:54:01 -350.909646 1.4210 BFGS: 240 15:54:01 -350.945988 1.4121 BFGS: 241 15:54:01 -350.986973 1.5542 BFGS: 242 15:54:01 -351.038352 1.9167 BFGS: 243 15:54:01 -351.071136 2.5174 BFGS: 244 15:54:01 -351.143998 3.1871 BFGS: 245 15:54:01 -351.216161 3.7547 BFGS: 246 15:54:01 -351.291696 4.1553 BFGS: 247 15:54:01 -351.375416 4.3019 BFGS: 248 15:54:01 -351.474963 4.1543 BFGS: 249 15:54:01 -351.607961 3.8819 BFGS: 250 15:54:01 -351.692750 3.6486 BFGS: 251 15:54:01 -351.861430 3.1335 BFGS: 252 15:54:01 -351.990362 3.0576 BFGS: 253 15:54:01 -352.249681 2.9193 BFGS: 254 15:54:01 -352.425374 2.7389 BFGS: 255 15:54:01 -352.613503 2.8206 BFGS: 256 15:54:01 -352.735150 1.9014 BFGS: 257 15:54:01 -352.834448 2.3044 BFGS: 258 15:54:01 -352.943872 2.5792 BFGS: 259 15:54:01 -353.069183 2.3065 BFGS: 260 15:54:01 -353.171919 2.4569 BFGS: 261 15:54:01 -353.271406 3.0281 BFGS: 262 15:54:01 -353.372483 3.2912 BFGS: 263 15:54:01 -353.478409 3.4428 BFGS: 264 15:54:01 -353.599470 3.7983 BFGS: 265 15:54:01 -353.716507 4.2358 BFGS: 266 15:54:01 -353.857621 4.4648 BFGS: 267 15:54:01 -353.994148 4.7486 BFGS: 268 15:54:01 -354.153373 4.7411 BFGS: 269 15:54:01 -354.285420 4.2633 BFGS: 270 15:54:01 -354.515692 4.9147 BFGS: 271 15:54:02 -354.770254 5.4261 BFGS: 272 15:54:02 -355.131450 4.9851 BFGS: 273 15:54:02 -355.348500 4.4989 BFGS: 274 15:54:02 -355.471349 3.5053 BFGS: 275 15:54:02 -355.619742 1.7051 BFGS: 276 15:54:02 -355.698101 1.1578 BFGS: 277 15:54:02 -355.754085 0.9948 BFGS: 278 15:54:02 -355.785631 0.7653 BFGS: 279 15:54:02 -355.793655 0.7346 BFGS: 280 15:54:02 -355.803128 0.6351 BFGS: 281 15:54:02 -355.808868 0.6453 BFGS: 282 15:54:02 -355.816308 0.5710 BFGS: 283 15:54:02 -355.821056 0.5215 BFGS: 284 15:54:02 -355.824643 0.5285 BFGS: 285 15:54:02 -355.826364 0.4816 BFGS: 286 15:54:02 -355.827551 0.4133 BFGS: 287 15:54:02 -355.828403 0.3572 BFGS: 288 15:54:02 -355.829124 0.3793 BFGS: 289 15:54:02 -355.829649 0.3754 BFGS: 290 15:54:02 -355.830065 0.3601 BFGS: 291 15:54:02 -355.830383 0.3544 BFGS: 292 15:54:02 -355.830627 0.3684 BFGS: 293 15:54:02 -355.830808 0.3873 BFGS: 294 15:54:02 -355.830960 0.3966 BFGS: 295 15:54:02 -355.831100 0.3992 BFGS: 296 15:54:02 -355.831233 0.3965 BFGS: 297 15:54:02 -355.831351 0.3917 BFGS: 298 15:54:02 -355.831450 0.3874 BFGS: 299 15:54:02 -355.831529 0.3853 BFGS: 300 15:54:02 -355.831590 0.3875 BFGS: 301 15:54:02 -355.831633 0.3927 BFGS: 302 15:54:02 -355.831664 0.3958 BFGS: 303 15:54:02 -355.831686 0.3973 BFGS: 304 15:54:02 -355.831705 0.3987 BFGS: 305 15:54:02 -355.831718 0.4000 BFGS: 306 15:54:02 -355.831730 0.4016 BFGS: 307 15:54:02 -355.831736 0.4022 BFGS: 308 15:54:02 -355.831743 0.4023 BFGS: 309 15:54:02 -355.831747 0.4014 BFGS: 310 15:54:03 -355.831750 0.3996 BFGS: 311 15:54:03 -355.831752 0.3980 BFGS: 312 15:54:03 -355.831753 0.3964 BFGS: 313 15:54:03 -355.831753 0.3955 BFGS: 314 15:54:03 -355.831753 0.3948 BFGS: 315 15:54:03 -355.831754 0.3947 BFGS: 316 15:54:03 -355.831754 0.3946 BFGS: 317 15:54:03 -355.831754 0.3946 BFGS: 318 15:54:03 -355.831754 0.3947 BFGS: 319 15:54:03 -355.831754 0.3947 BFGS: 320 15:54:03 -355.831754 0.3946 BFGS: 321 15:54:03 -355.831754 0.3945 BFGS: 322 15:54:03 -355.831754 0.3944 BFGS: 323 15:54:03 -355.831754 0.3944 BFGS: 324 15:54:03 -355.831754 0.3944 BFGS: 325 15:54:03 -355.831754 0.3944 BFGS: 326 15:54:03 -355.831754 0.3944 BFGS: 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643 15:54:16 -355.854890 0.5468 BFGS: 644 15:54:16 -355.854904 0.5454 BFGS: 645 15:54:16 -355.854918 0.5441 BFGS: 646 15:54:16 -355.854930 0.5427 BFGS: 647 15:54:16 -355.854943 0.5413 BFGS: 648 15:54:16 -355.854954 0.5399 BFGS: 649 15:54:16 -355.854965 0.5385 BFGS: 650 15:54:16 -355.854976 0.5371 BFGS: 651 15:54:16 -355.854986 0.5357 BFGS: 652 15:54:16 -355.854995 0.5343 BFGS: 653 15:54:16 -355.855004 0.5329 BFGS: 654 15:54:16 -355.855012 0.5314 BFGS: 655 15:54:16 -355.855020 0.5300 BFGS: 656 15:54:16 -355.855027 0.5286 BFGS: 657 15:54:16 -355.855034 0.5271 BFGS: 658 15:54:16 -355.855039 0.5257 BFGS: 659 15:54:17 -355.855045 0.5242 BFGS: 660 15:54:17 -355.855050 0.5228 BFGS: 661 15:54:17 -355.855054 0.5214 BFGS: 662 15:54:17 -355.855057 0.5199 BFGS: 663 15:54:17 -355.855060 0.5185 BFGS: 664 15:54:17 -355.855063 0.5170 BFGS: 665 15:54:17 -355.855065 0.5156 BFGS: 666 15:54:17 -355.855066 0.5142 BFGS: 667 15:54:17 -355.855067 0.5133 BFGS: 668 15:54:17 -355.855067 0.5126 BFGS: 669 15:54:17 -355.855067 0.5124 BFGS: 670 15:54:17 -355.855067 0.5118 BFGS: 671 15:54:17 -355.855068 0.5115 BFGS: 672 15:54:17 -355.855068 0.5108 BFGS: 673 15:54:17 -355.855069 0.5101 BFGS: 674 15:54:17 -355.855071 0.5096 BFGS: 675 15:54:17 -355.855073 0.5094 BFGS: 676 15:54:17 -355.855077 0.5097 BFGS: 677 15:54:17 -355.855083 0.5101 BFGS: 678 15:54:17 -355.855093 0.5104 BFGS: 679 15:54:17 -355.855106 0.5106 BFGS: 680 15:54:17 -355.855125 0.5107 BFGS: 681 15:54:17 -355.855150 0.5105 BFGS: 682 15:54:18 -355.855181 0.5101 BFGS: 683 15:54:18 -355.855219 0.5095 BFGS: 684 15:54:18 -355.855264 0.5086 BFGS: 685 15:54:18 -355.855316 0.5075 BFGS: 686 15:54:18 -355.855375 0.5062 BFGS: 687 15:54:18 -355.855441 0.5047 BFGS: 688 15:54:18 -355.855514 0.5030 BFGS: 689 15:54:18 -355.855594 0.5010 BFGS: 690 15:54:18 -355.855682 0.4987 BFGS: 691 15:54:18 -355.855778 0.4963 BFGS: 692 15:54:18 -355.855880 0.4936 BFGS: 693 15:54:18 -355.855991 0.4906 BFGS: 694 15:54:18 -355.856108 0.4874 BFGS: 695 15:54:18 -355.856234 0.4840 BFGS: 696 15:54:18 -355.856367 0.4803 BFGS: 697 15:54:18 -355.856508 0.4763 BFGS: 698 15:54:18 -355.856656 0.4721 BFGS: 699 15:54:18 -355.856812 0.4676 BFGS: 700 15:54:18 -355.856976 0.4628 BFGS: 701 15:54:18 -355.857148 0.4577 BFGS: 702 15:54:18 -355.857328 0.4523 BFGS: 703 15:54:18 -355.857515 0.4466 BFGS: 704 15:54:18 -355.857711 0.4406 BFGS: 705 15:54:18 -355.857914 0.4343 BFGS: 706 15:54:18 -355.858125 0.4277 BFGS: 707 15:54:18 -355.858344 0.4207 BFGS: 708 15:54:18 -355.858571 0.4133 BFGS: 709 15:54:18 -355.858805 0.4056 BFGS: 710 15:54:18 -355.859047 0.3974 BFGS: 711 15:54:18 -355.859297 0.3889 BFGS: 712 15:54:18 -355.859553 0.3799 BFGS: 713 15:54:18 -355.859817 0.3706 BFGS: 714 15:54:18 -355.860087 0.3607 BFGS: 715 15:54:18 -355.860364 0.3504 BFGS: 716 15:54:18 -355.860647 0.3395 BFGS: 717 15:54:18 -355.860935 0.3281 BFGS: 718 15:54:19 -355.861229 0.3162 BFGS: 719 15:54:19 -355.861527 0.3036 BFGS: 720 15:54:19 -355.861829 0.2905 BFGS: 721 15:54:19 -355.862134 0.2766 BFGS: 722 15:54:19 -355.862441 0.2620 BFGS: 723 15:54:19 -355.862749 0.2465 BFGS: 724 15:54:19 -355.863057 0.2302 BFGS: 725 15:54:19 -355.863364 0.2129 BFGS: 726 15:54:19 -355.863667 0.1944 BFGS: 727 15:54:19 -355.863964 0.1747 BFGS: 728 15:54:19 -355.864254 0.1534 BFGS: 729 15:54:19 -355.864533 0.1303 BFGS: 730 15:54:19 -355.864795 0.1047 BFGS: 731 15:54:19 -355.865035 0.0757 BFGS: 732 15:54:19 -355.865240 0.0571 BFGS: 733 15:54:19 -355.865375 0.0469 BFGS: 734 15:54:19 -355.865388 0.0489 BFGS: 735 15:54:19 -355.865409 0.0510 BFGS: 736 15:54:19 -355.865425 0.0521 BFGS: 737 15:54:19 -355.865440 0.0527 BFGS: 738 15:54:19 -355.865453 0.0530 BFGS: 739 15:54:19 -355.865466 0.0531 BFGS: 740 15:54:19 -355.865478 0.0531 BFGS: 741 15:54:19 -355.865488 0.0530 BFGS: 742 15:54:19 -355.865497 0.0528 BFGS: 743 15:54:19 -355.865506 0.0543 BFGS: 744 15:54:19 -355.865513 0.0571 BFGS: 745 15:54:19 -355.865520 0.0600 BFGS: 746 15:54:19 -355.865525 0.0629 BFGS: 747 15:54:19 -355.865530 0.0659 BFGS: 748 15:54:19 -355.865534 0.0695 BFGS: 749 15:54:19 -355.865537 0.0731 BFGS: 750 15:54:19 -355.865539 0.0775 BFGS: 751 15:54:19 -355.865540 0.0823 BFGS: 752 15:54:20 -355.865540 0.0832 BFGS: 753 15:54:20 -355.865544 0.0918 BFGS: 754 15:54:20 -355.865549 0.0983 BFGS: 755 15:54:20 -355.865568 0.1131 BFGS: 756 15:54:20 -355.865599 0.1247 BFGS: 757 15:54:20 -355.865646 0.1315 BFGS: 758 15:54:20 -355.865713 0.1328 BFGS: 759 15:54:20 -355.865803 0.1268 BFGS: 760 15:54:20 -355.865920 0.1095 BFGS: 761 15:54:20 -355.866059 0.0729 BFGS: 762 15:54:20 -355.866105 0.0351 BFGS: 763 15:54:20 -355.866115 0.0138 BFGS: 764 15:54:20 -355.866119 0.0013 BFGS: 765 15:54:20 -355.866119 0.0005 BFGS: 766 15:54:20 -355.866119 0.0002 BFGS: 767 15:54:20 -355.866119 0.0000 BFGS: 768 15:54:20 -355.866119 0.0000 BFGS: 769 15:54:20 -355.866119 0.0000 BFGS: 770 15:54:20 -355.866119 0.0000 BFGS: 771 15:54:20 -355.866119 0.0000 BFGS: 772 15:54:20 -355.866119 0.0000 BFGS: 773 15:54:20 -355.866119 0.0000 BFGS: 774 15:54:20 -355.866119 0.0000 Minimization converged after 774 steps. Maximum force component: 7.6029234574726e-09 eV/Angstrom Maximum stress component: 5.5702760979793254e-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 = [[4.74008111e-30 4.12353418e-30 2.30189016e-01] [4.21007017e-28 0.00000000e+00 2.91879214e-01] [0.00000000e+00 3.18543015e-28 4.50740190e-01] [8.89640257e-28 0.00000000e+00 1.55760071e-01] [1.84236605e-28 0.00000000e+00 5.68884698e-01] [2.96472675e-28 0.00000000e+00 9.97555538e-01] [6.93950871e-28 0.00000000e+00 6.72846394e-01] [0.00000000e+00 4.06168117e-28 8.93664961e-01] [9.71874189e-28 0.00000000e+00 7.75214783e-01] [6.66666667e-01 3.33333333e-01 8.56220260e-01] [6.66666667e-01 3.33333333e-01 7.11737969e-01] [6.66666667e-01 3.33333333e-01 9.17929659e-01] [6.66666667e-01 3.33333333e-01 6.32839673e-01] [6.66666667e-01 3.33333333e-01 7.74156303e-02] [6.66666667e-01 3.33333333e-01 3.30927380e-01] [6.66666667e-01 3.33333333e-01 1.87044629e-01] [6.66666667e-01 3.33333333e-01 4.90610714e-01] [6.66666667e-01 3.33333333e-01 4.10820647e-01] [3.33333333e-01 6.66666667e-01 9.57619275e-01] [3.33333333e-01 6.66666667e-01 2.50774564e-01] [3.33333333e-01 6.66666667e-01 3.70903441e-01] [3.33333333e-01 6.66666667e-01 5.31478764e-01] [3.33333333e-01 6.66666667e-01 5.93157603e-01] [3.33333333e-01 6.66666667e-01 7.54311175e-01] [3.33333333e-01 6.66666667e-01 8.16184686e-01] [3.33333333e-01 6.66666667e-01 3.74735839e-02] [3.33333333e-01 6.66666667e-01 1.16928695e-01] [3.95833093e-31 2.57720886e-30 4.20742647e-01] [2.78054362e-29 2.52566469e-29 5.40568103e-01] [5.91832862e-30 1.00511146e-29 2.60916911e-01] [1.33274720e-29 1.23706025e-29 6.42783839e-01] [1.95867874e-29 3.91735747e-29 1.99317958e-01] [4.03234504e-30 4.02044583e-29 7.45555884e-01] [2.74466101e-29 2.98956228e-29 8.65354696e-01] [4.14177201e-29 1.85559038e-29 9.67559673e-01] [3.92647639e-29 4.63897595e-29 1.27285410e-01] [6.66666667e-01 3.33333333e-01 1.56954023e-01] [6.66666667e-01 3.33333333e-01 8.87286471e-01] [6.66666667e-01 3.33333333e-01 4.60654215e-01] [6.66666667e-01 3.33333333e-01 6.02855343e-01] [6.66666667e-01 3.33333333e-01 4.73965998e-02] [6.66666667e-01 3.33333333e-01 6.82698092e-01] [6.66666667e-01 3.33333333e-01 8.25364115e-01] [6.66666667e-01 3.33333333e-01 3.00972749e-01] [6.66666667e-01 3.33333333e-01 3.80817086e-01] [3.33333333e-01 6.66666667e-01 7.85312385e-01] [3.33333333e-01 6.66666667e-01 7.22900198e-01] [3.33333333e-01 6.66666667e-01 9.27631113e-01] [3.33333333e-01 6.66666667e-01 2.21116389e-01] [3.33333333e-01 6.66666667e-01 7.47108919e-03] [3.33333333e-01 6.66666667e-01 5.62513634e-01] [3.33333333e-01 6.66666667e-01 8.73089713e-02] [3.33333333e-01 6.66666667e-01 3.40905789e-01] [3.33333333e-01 6.66666667e-01 5.00579617e-01]] cellpar = Cell([[3.5344365182568156, -1.5107556971365827e-17, 1.7753955003048019e-15], [-1.7672182591284078, 3.06091181287378, -1.7613001370003874e-15], [4.212032971143593e-14, -2.392854310534021e-14, 72.00128462792289]]) forces = [[-6.07529735e-25 3.45137409e-25 -1.03852277e-09] [-5.05503888e-25 2.87170022e-25 -8.64136929e-10] [ 9.01969012e-26 -5.12363946e-26 1.54209701e-10] [ 5.52408714e-25 -3.13811149e-25 9.44339162e-10] [ 7.50639115e-26 -4.26437793e-26 1.28315664e-10] [ 1.19864843e-24 -6.80951713e-25 2.04899220e-09] [ 2.27749051e-24 -1.29384148e-24 3.89318516e-09] [ 9.57263802e-25 -5.43821198e-25 1.63636477e-09] [-4.96397693e-25 2.82003338e-25 -8.48551562e-10] [-2.72845066e-25 1.55007607e-25 -4.66381073e-10] [ 8.89926211e-25 -5.05566738e-25 1.52125662e-09] [-8.88379554e-25 5.04688083e-25 -1.51861274e-09] [-3.00574000e-25 1.70762516e-25 -5.13787790e-10] [-2.78145536e-24 1.58013929e-24 -4.75469758e-09] [ 6.53542890e-25 -3.71273034e-25 1.11720394e-09] [ 7.95675579e-25 -4.52023023e-25 1.36014291e-09] [-5.81636102e-25 3.30429358e-25 -9.94266058e-10] [-2.50400026e-24 1.42251504e-24 -4.28040425e-09] [ 2.20617259e-24 -1.25332580e-24 3.77127296e-09] [-1.21148412e-24 6.88243660e-25 -2.07093376e-09] [-2.27917853e-25 1.29480045e-25 -3.89607069e-10] [-1.55753230e-24 8.84833503e-25 -2.66247505e-09] [ 5.27849217e-25 -2.99870937e-25 9.02315389e-10] [ 8.15945492e-25 -4.63538320e-25 1.39479259e-09] [ 9.48724451e-25 -5.38974426e-25 1.62174202e-09] [-6.39482461e-25 3.63285310e-25 -1.09316878e-09] [ 1.25680980e-24 -7.13993164e-25 2.14841434e-09] [-6.20075039e-25 3.52264391e-25 -1.05996795e-09] [ 6.17699255e-25 -3.50914709e-25 1.05590674e-09] [ 2.14493092e-25 -1.21853443e-25 3.66658530e-10] [-4.44766568e-24 2.52671716e-24 -7.60292346e-09] [-7.50523087e-25 4.26371877e-25 -1.28295830e-09] [-7.25282580e-25 4.12032755e-25 -1.23981170e-09] [-5.55063161e-25 3.15340029e-25 -9.48784579e-10] [-3.39429513e-24 1.92829776e-24 -5.80227200e-09] [-1.12287584e-24 6.37905335e-25 -1.91946511e-09] [ 1.21863148e-25 -6.92314637e-26 2.08318338e-10] [-1.11649217e-24 6.34279826e-25 -1.90855591e-09] [ 3.78380522e-24 -2.14958040e-24 6.46811424e-09] [ 2.63274212e-24 -1.49565979e-24 4.50045895e-09] [ 1.68602556e-24 -9.57839331e-25 2.88207299e-09] [ 1.51968822e-24 -8.63332179e-25 2.59777729e-09] [-5.71589420e-25 3.24719730e-25 -9.77085717e-10] [-2.62032236e-25 1.48864843e-25 -4.47897419e-10] [ 7.48945807e-25 -4.25471395e-25 1.28028748e-09] [ 8.83171424e-25 -5.01729346e-25 1.50970986e-09] [-6.00891012e-25 3.41365952e-25 -1.02717441e-09] [ 2.81007391e-25 -1.59640191e-25 4.80359325e-10] [-1.07629500e-24 6.11442777e-25 -1.83983894e-09] [-1.08454221e-24 6.16128012e-25 -1.85393687e-09] [-1.52391177e-24 8.65733693e-25 -2.60500348e-09] [ 2.68746945e-24 -1.52675036e-24 4.59401088e-09] [ 4.00194335e-24 -2.27349362e-24 6.84104815e-09] [-1.99836624e-24 1.13527109e-24 -3.41604487e-09]] stress = [-2.62992985e-11 -2.62992985e-11 -5.57027610e-11 -1.20419957e-26 2.15480090e-26 -2.09723652e-27] energy per atom = -6.590113312132524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0