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 10:18:26 -124.463859 21.489947 BFGS: 1 10:18:26 -127.724084 21.548729 BFGS: 2 10:18:26 -130.769048 21.130271 BFGS: 3 10:18:26 -133.828073 20.804831 BFGS: 4 10:18:26 -136.873721 20.504107 BFGS: 5 10:18:26 -139.875068 20.154083 BFGS: 6 10:18:26 -142.822852 19.857271 BFGS: 7 10:18:26 -145.716594 19.551663 BFGS: 8 10:18:26 -148.564785 19.237281 BFGS: 9 10:18:26 -151.362194 18.943813 BFGS: 10 10:18:26 -154.108788 18.647311 BFGS: 11 10:18:26 -156.805984 18.354309 BFGS: 12 10:18:26 -159.458214 18.070138 BFGS: 13 10:18:26 -162.066006 17.785703 BFGS: 14 10:18:26 -164.625818 17.507045 BFGS: 15 10:18:26 -167.140335 17.267501 BFGS: 16 10:18:27 -169.615445 17.034259 BFGS: 17 10:18:27 -172.044646 16.803513 BFGS: 18 10:18:27 -174.430329 16.573149 BFGS: 19 10:18:27 -176.778397 16.349676 BFGS: 20 10:18:27 -179.083186 16.126816 BFGS: 21 10:18:27 -181.346544 15.906401 BFGS: 22 10:18:27 -183.573067 15.691257 BFGS: 23 10:18:27 -185.759934 15.476348 BFGS: 24 10:18:27 -187.908559 15.265132 BFGS: 25 10:18:27 -190.022555 15.055384 BFGS: 26 10:18:27 -192.104170 14.846111 BFGS: 27 10:18:27 -194.152015 14.640996 BFGS: 28 10:18:27 -196.167412 14.434598 BFGS: 29 10:18:27 -198.153065 14.233843 BFGS: 30 10:18:27 -200.108971 14.031399 BFGS: 31 10:18:27 -202.034856 13.831768 BFGS: 32 10:18:27 -203.931313 13.635854 BFGS: 33 10:18:27 -205.798364 13.437952 BFGS: 34 10:18:27 -207.637517 13.246127 BFGS: 35 10:18:27 -209.447488 13.053349 BFGS: 36 10:18:27 -211.229285 12.863658 BFGS: 37 10:18:27 -212.983519 12.675955 BFGS: 38 10:18:27 -214.710355 12.489470 BFGS: 39 10:18:27 -216.409766 12.305278 BFGS: 40 10:18:27 -218.082121 12.123137 BFGS: 41 10:18:27 -219.727717 11.941878 BFGS: 42 10:18:27 -221.347467 11.763947 BFGS: 43 10:18:27 -222.940952 11.586214 BFGS: 44 10:18:27 -224.508685 11.411554 BFGS: 45 10:18:27 -226.050871 11.237779 BFGS: 46 10:18:27 -227.568084 11.066154 BFGS: 47 10:18:27 -229.060519 10.896326 BFGS: 48 10:18:27 -230.528173 10.727775 BFGS: 49 10:18:27 -231.971462 10.561522 BFGS: 50 10:18:27 -233.390629 10.396433 BFGS: 51 10:18:27 -234.786186 10.233115 BFGS: 52 10:18:27 -236.158642 10.074010 BFGS: 53 10:18:27 -237.509522 9.920273 BFGS: 54 10:18:27 -238.845078 9.776228 BFGS: 55 10:18:27 -240.178278 9.717522 BFGS: 56 10:18:27 -241.515387 9.721600 BFGS: 57 10:18:27 -242.850066 9.723178 BFGS: 58 10:18:27 -244.180428 9.722963 BFGS: 59 10:18:27 -245.505264 9.721188 BFGS: 60 10:18:27 -246.823993 9.718197 BFGS: 61 10:18:27 -248.136740 9.714046 BFGS: 62 10:18:27 -249.442591 9.709962 BFGS: 63 10:18:27 -250.828011 9.695867 BFGS: 64 10:18:27 -252.185424 9.690444 BFGS: 65 10:18:27 -253.481343 9.674961 BFGS: 66 10:18:27 -254.673027 9.682420 BFGS: 67 10:18:27 -255.829875 9.703286 BFGS: 68 10:18:27 -257.141701 9.703946 BFGS: 69 10:18:27 -258.470179 9.702340 BFGS: 70 10:18:27 -259.849389 9.691824 BFGS: 71 10:18:27 -261.209623 9.681434 BFGS: 72 10:18:27 -262.524995 9.677288 BFGS: 73 10:18:27 -263.838401 9.672757 BFGS: 74 10:18:27 -265.152314 9.668774 BFGS: 75 10:18:27 -266.454358 9.663157 BFGS: 76 10:18:27 -267.753760 9.657592 BFGS: 77 10:18:27 -269.054956 9.653367 BFGS: 78 10:18:27 -270.355008 9.648016 BFGS: 79 10:18:27 -271.655854 9.641573 BFGS: 80 10:18:27 -272.954700 9.634667 BFGS: 81 10:18:27 -274.248889 9.627278 BFGS: 82 10:18:27 -275.537729 9.619261 BFGS: 83 10:18:27 -276.821404 9.611363 BFGS: 84 10:18:27 -278.101973 9.602943 BFGS: 85 10:18:27 -279.379972 9.593419 BFGS: 86 10:18:28 -280.652065 9.584171 BFGS: 87 10:18:28 -281.919757 9.574201 BFGS: 88 10:18:28 -283.186213 9.562938 BFGS: 89 10:18:28 -284.453595 9.550276 BFGS: 90 10:18:28 -285.721123 9.536378 BFGS: 91 10:18:28 -286.989083 9.521015 BFGS: 92 10:18:28 -288.256954 9.504191 BFGS: 93 10:18:28 -289.525510 9.485723 BFGS: 94 10:18:28 -290.793849 9.466343 BFGS: 95 10:18:28 -292.059445 9.446127 BFGS: 96 10:18:28 -293.314529 9.424493 BFGS: 97 10:18:28 -294.558513 9.401931 BFGS: 98 10:18:28 -295.775960 9.381319 BFGS: 99 10:18:28 -296.976767 9.363978 BFGS: 100 10:18:28 -298.183303 9.344009 BFGS: 101 10:18:28 -299.385906 9.320512 BFGS: 102 10:18:28 -300.562516 9.291417 BFGS: 103 10:18:28 -301.900612 9.255744 BFGS: 104 10:18:28 -303.136943 9.223683 BFGS: 105 10:18:28 -304.383794 9.185332 BFGS: 106 10:18:28 -305.605000 9.147282 BFGS: 107 10:18:28 -306.827208 9.105328 BFGS: 108 10:18:28 -308.034783 9.061051 BFGS: 109 10:18:28 -309.235948 9.013653 BFGS: 110 10:18:28 -310.422762 8.962670 BFGS: 111 10:18:28 -311.600732 8.908571 BFGS: 112 10:18:28 -312.761125 8.849613 BFGS: 113 10:18:28 -313.912865 8.787829 BFGS: 114 10:18:28 -315.041721 8.719503 BFGS: 115 10:18:28 -316.163842 8.648797 BFGS: 116 10:18:28 -317.259491 8.570646 BFGS: 117 10:18:28 -318.346504 8.489113 BFGS: 118 10:18:28 -319.407801 8.400770 BFGS: 119 10:18:28 -320.458457 8.307287 BFGS: 120 10:18:28 -321.482923 8.207317 BFGS: 121 10:18:28 -322.498356 8.100501 BFGS: 122 10:18:28 -323.479057 7.986780 BFGS: 123 10:18:28 -324.453030 7.863687 BFGS: 124 10:18:28 -325.377806 7.732107 BFGS: 125 10:18:28 -326.295549 7.591086 BFGS: 126 10:18:28 -327.153053 7.440989 BFGS: 127 10:18:28 -327.990698 7.282674 BFGS: 128 10:18:28 -328.768263 7.113270 BFGS: 129 10:18:28 -329.508212 6.939777 BFGS: 130 10:18:28 -330.201625 6.755503 BFGS: 131 10:18:28 -330.852797 6.570002 BFGS: 132 10:18:28 -331.476495 6.379295 BFGS: 133 10:18:28 -332.075256 6.286459 BFGS: 134 10:18:28 -332.657205 6.394032 BFGS: 135 10:18:28 -333.237067 6.659241 BFGS: 136 10:18:28 -333.822007 6.780098 BFGS: 137 10:18:28 -334.396286 6.827362 BFGS: 138 10:18:28 -334.951436 7.099328 BFGS: 139 10:18:28 -335.501504 6.894919 BFGS: 140 10:18:28 -336.065965 7.010567 BFGS: 141 10:18:28 -336.651538 6.534703 BFGS: 142 10:18:28 -337.265494 6.281939 BFGS: 143 10:18:28 -337.920208 5.707392 BFGS: 144 10:18:28 -338.577343 5.701862 BFGS: 145 10:18:28 -339.271991 6.024421 BFGS: 146 10:18:28 -339.933685 5.927673 BFGS: 147 10:18:28 -340.558302 6.285029 BFGS: 148 10:18:28 -341.082580 6.043897 BFGS: 149 10:18:28 -341.571718 6.441041 BFGS: 150 10:18:28 -341.995007 6.321852 BFGS: 151 10:18:28 -342.394953 6.566531 BFGS: 152 10:18:29 -342.773440 6.387095 BFGS: 153 10:18:29 -343.163171 6.308005 BFGS: 154 10:18:29 -343.555136 5.574897 BFGS: 155 10:18:29 -343.910703 5.447111 BFGS: 156 10:18:29 -344.221442 5.327577 BFGS: 157 10:18:29 -344.493557 4.245377 BFGS: 158 10:18:29 -344.688023 3.777088 BFGS: 159 10:18:29 -344.859321 4.140337 BFGS: 160 10:18:29 -344.970944 2.805901 BFGS: 161 10:18:29 -345.104196 3.274777 BFGS: 162 10:18:29 -345.214293 3.719559 BFGS: 163 10:18:29 -345.309099 3.554903 BFGS: 164 10:18:29 -345.422200 2.976159 BFGS: 165 10:18:29 -345.501248 2.027471 BFGS: 166 10:18:29 -345.559679 2.399688 BFGS: 167 10:18:29 -345.632622 1.969582 BFGS: 168 10:18:29 -345.744905 2.265571 BFGS: 169 10:18:29 -345.868581 2.547910 BFGS: 170 10:18:29 -346.023981 2.544001 BFGS: 171 10:18:29 -346.222141 2.663581 BFGS: 172 10:18:29 -346.414023 2.914332 BFGS: 173 10:18:29 -346.630080 2.967204 BFGS: 174 10:18:29 -346.887019 2.651714 BFGS: 175 10:18:29 -347.207194 5.753993 BFGS: 176 10:18:29 -347.527188 4.334719 BFGS: 177 10:18:29 -347.599031 4.016736 BFGS: 178 10:18:29 -347.854273 3.495846 BFGS: 179 10:18:29 -348.052526 4.384930 BFGS: 180 10:18:29 -348.276785 2.313108 BFGS: 181 10:18:29 -348.432128 3.011488 BFGS: 182 10:18:29 -348.552757 2.710921 BFGS: 183 10:18:29 -348.677874 1.717753 BFGS: 184 10:18:29 -348.762716 1.736203 BFGS: 185 10:18:29 -348.835996 1.322814 BFGS: 186 10:18:29 -348.898043 0.896794 BFGS: 187 10:18:29 -348.938450 0.836541 BFGS: 188 10:18:29 -348.966664 0.794181 BFGS: 189 10:18:29 -348.986728 0.931556 BFGS: 190 10:18:29 -349.000089 1.025544 BFGS: 191 10:18:29 -349.012289 0.937595 BFGS: 192 10:18:29 -349.022650 0.813255 BFGS: 193 10:18:29 -349.032043 0.736362 BFGS: 194 10:18:29 -349.039400 0.766816 BFGS: 195 10:18:29 -349.044221 0.740770 BFGS: 196 10:18:29 -349.047972 0.709746 BFGS: 197 10:18:29 -349.052379 0.642512 BFGS: 198 10:18:29 -349.056829 0.534591 BFGS: 199 10:18:29 -349.060403 0.541528 BFGS: 200 10:18:29 -349.062814 0.475050 BFGS: 201 10:18:29 -349.064668 0.444524 BFGS: 202 10:18:29 -349.066133 0.381777 BFGS: 203 10:18:29 -349.067433 0.366034 BFGS: 204 10:18:29 -349.068411 0.397366 BFGS: 205 10:18:29 -349.069484 0.458257 BFGS: 206 10:18:29 -349.070423 0.508613 BFGS: 207 10:18:29 -349.071609 0.525211 BFGS: 208 10:18:29 -349.072721 0.519114 BFGS: 209 10:18:29 -349.074321 0.461789 BFGS: 210 10:18:29 -349.076289 0.391896 BFGS: 211 10:18:29 -349.079063 0.344248 BFGS: 212 10:18:29 -349.082127 0.334542 BFGS: 213 10:18:29 -349.085426 0.365087 BFGS: 214 10:18:29 -349.088939 0.444568 BFGS: 215 10:18:29 -349.092671 0.447713 BFGS: 216 10:18:29 -349.096120 0.430561 BFGS: 217 10:18:29 -349.098899 0.417304 BFGS: 218 10:18:29 -349.101091 0.423065 BFGS: 219 10:18:29 -349.102963 0.443763 BFGS: 220 10:18:29 -349.105062 0.468692 BFGS: 221 10:18:29 -349.107930 0.521059 BFGS: 222 10:18:29 -349.118413 0.981198 BFGS: 223 10:18:29 -349.167184 1.660901 BFGS: 224 10:18:29 -349.305218 2.435861 BFGS: 225 10:18:29 -349.527888 2.483146 BFGS: 226 10:18:29 -349.774958 3.001076 BFGS: 227 10:18:29 -349.994885 3.378392 BFGS: 228 10:18:29 -350.171749 3.490194 BFGS: 229 10:18:29 -350.309366 2.920738 BFGS: 230 10:18:29 -350.383389 3.255880 BFGS: 231 10:18:29 -350.453372 3.023777 BFGS: 232 10:18:29 -350.519322 2.912522 BFGS: 233 10:18:29 -350.600433 2.956021 BFGS: 234 10:18:29 -350.671179 2.947308 BFGS: 235 10:18:29 -350.741027 2.787061 BFGS: 236 10:18:29 -350.791381 2.522832 BFGS: 237 10:18:30 -350.836852 2.273633 BFGS: 238 10:18:30 -350.888792 1.523614 BFGS: 239 10:18:30 -350.909646 1.420977 BFGS: 240 10:18:30 -350.945988 1.412132 BFGS: 241 10:18:30 -350.986973 1.554250 BFGS: 242 10:18:30 -351.038352 1.916739 BFGS: 243 10:18:30 -351.071136 2.517393 BFGS: 244 10:18:30 -351.143998 3.187109 BFGS: 245 10:18:30 -351.216161 3.754687 BFGS: 246 10:18:30 -351.291696 4.155258 BFGS: 247 10:18:30 -351.375416 4.301939 BFGS: 248 10:18:30 -351.474963 4.154339 BFGS: 249 10:18:30 -351.607961 3.881918 BFGS: 250 10:18:30 -351.692750 3.648641 BFGS: 251 10:18:30 -351.861430 3.133458 BFGS: 252 10:18:30 -351.990362 3.057594 BFGS: 253 10:18:30 -352.249681 2.919316 BFGS: 254 10:18:30 -352.425374 2.738927 BFGS: 255 10:18:30 -352.613503 2.820574 BFGS: 256 10:18:30 -352.735150 1.901411 BFGS: 257 10:18:30 -352.834448 2.304446 BFGS: 258 10:18:30 -352.943872 2.579189 BFGS: 259 10:18:30 -353.069183 2.306537 BFGS: 260 10:18:30 -353.171919 2.456925 BFGS: 261 10:18:30 -353.271406 3.028075 BFGS: 262 10:18:30 -353.372483 3.291173 BFGS: 263 10:18:30 -353.478409 3.442787 BFGS: 264 10:18:30 -353.599470 3.798263 BFGS: 265 10:18:30 -353.716507 4.235764 BFGS: 266 10:18:30 -353.857621 4.464780 BFGS: 267 10:18:30 -353.994148 4.748551 BFGS: 268 10:18:30 -354.153373 4.741083 BFGS: 269 10:18:30 -354.285420 4.263348 BFGS: 270 10:18:30 -354.515692 4.914677 BFGS: 271 10:18:30 -354.770254 5.426065 BFGS: 272 10:18:30 -355.131450 4.985105 BFGS: 273 10:18:30 -355.348500 4.498946 BFGS: 274 10:18:30 -355.471349 3.505253 BFGS: 275 10:18:30 -355.619742 1.705105 BFGS: 276 10:18:30 -355.698101 1.157762 BFGS: 277 10:18:30 -355.754085 0.994814 BFGS: 278 10:18:30 -355.785631 0.765302 BFGS: 279 10:18:30 -355.793655 0.734594 BFGS: 280 10:18:30 -355.803128 0.635121 BFGS: 281 10:18:30 -355.808868 0.645286 BFGS: 282 10:18:30 -355.816308 0.571025 BFGS: 283 10:18:30 -355.821056 0.521514 BFGS: 284 10:18:30 -355.824643 0.528455 BFGS: 285 10:18:30 -355.826364 0.481575 BFGS: 286 10:18:30 -355.827551 0.413329 BFGS: 287 10:18:30 -355.828403 0.357196 BFGS: 288 10:18:30 -355.829124 0.379285 BFGS: 289 10:18:30 -355.829649 0.375443 BFGS: 290 10:18:30 -355.830065 0.360144 BFGS: 291 10:18:30 -355.830383 0.354373 BFGS: 292 10:18:30 -355.830627 0.368420 BFGS: 293 10:18:30 -355.830808 0.387297 BFGS: 294 10:18:30 -355.830960 0.396644 BFGS: 295 10:18:30 -355.831100 0.399203 BFGS: 296 10:18:30 -355.831233 0.396547 BFGS: 297 10:18:30 -355.831351 0.391735 BFGS: 298 10:18:30 -355.831450 0.387400 BFGS: 299 10:18:30 -355.831529 0.385326 BFGS: 300 10:18:30 -355.831590 0.387460 BFGS: 301 10:18:30 -355.831633 0.392748 BFGS: 302 10:18:30 -355.831664 0.395825 BFGS: 303 10:18:30 -355.831686 0.397263 BFGS: 304 10:18:30 -355.831705 0.398742 BFGS: 305 10:18:30 -355.831718 0.399988 BFGS: 306 10:18:30 -355.831730 0.401555 BFGS: 307 10:18:30 -355.831736 0.402233 BFGS: 308 10:18:30 -355.831743 0.402333 BFGS: 309 10:18:30 -355.831747 0.401442 BFGS: 310 10:18:30 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-355.854759 0.557328 BFGS: 636 10:18:34 -355.854777 0.556042 BFGS: 637 10:18:34 -355.854795 0.554747 BFGS: 638 10:18:34 -355.854812 0.553442 BFGS: 639 10:18:34 -355.854829 0.552128 BFGS: 640 10:18:34 -355.854845 0.550804 BFGS: 641 10:18:34 -355.854861 0.549472 BFGS: 642 10:18:34 -355.854876 0.548130 BFGS: 643 10:18:34 -355.854890 0.546780 BFGS: 644 10:18:34 -355.854904 0.545422 BFGS: 645 10:18:34 -355.854918 0.544055 BFGS: 646 10:18:34 -355.854930 0.542680 BFGS: 647 10:18:34 -355.854943 0.541298 BFGS: 648 10:18:34 -355.854954 0.539908 BFGS: 649 10:18:34 -355.854965 0.538512 BFGS: 650 10:18:34 -355.854976 0.537108 BFGS: 651 10:18:34 -355.854986 0.535699 BFGS: 652 10:18:34 -355.854995 0.534283 BFGS: 653 10:18:35 -355.855004 0.532862 BFGS: 654 10:18:35 -355.855012 0.531436 BFGS: 655 10:18:35 -355.855020 0.530005 BFGS: 656 10:18:35 -355.855027 0.528570 BFGS: 657 10:18:35 -355.855034 0.527131 BFGS: 658 10:18:35 -355.855039 0.525690 BFGS: 659 10:18:35 -355.855045 0.524247 BFGS: 660 10:18:35 -355.855050 0.522804 BFGS: 661 10:18:35 -355.855054 0.521360 BFGS: 662 10:18:35 -355.855057 0.519918 BFGS: 663 10:18:35 -355.855060 0.518479 BFGS: 664 10:18:35 -355.855063 0.517047 BFGS: 665 10:18:35 -355.855065 0.515623 BFGS: 666 10:18:35 -355.855066 0.514212 BFGS: 667 10:18:35 -355.855067 0.513327 BFGS: 668 10:18:35 -355.855067 0.512621 BFGS: 669 10:18:35 -355.855067 0.512439 BFGS: 670 10:18:35 -355.855067 0.511838 BFGS: 671 10:18:35 -355.855068 0.511522 BFGS: 672 10:18:35 -355.855068 0.510804 BFGS: 673 10:18:35 -355.855069 0.510137 BFGS: 674 10:18:35 -355.855071 0.509571 BFGS: 675 10:18:35 -355.855073 0.509436 BFGS: 676 10:18:35 -355.855077 0.509659 BFGS: 677 10:18:35 -355.855083 0.510085 BFGS: 678 10:18:35 -355.855093 0.510436 BFGS: 679 10:18:35 -355.855106 0.510649 BFGS: 680 10:18:35 -355.855125 0.510669 BFGS: 681 10:18:35 -355.855150 0.510484 BFGS: 682 10:18:35 -355.855181 0.510081 BFGS: 683 10:18:35 -355.855219 0.509459 BFGS: 684 10:18:35 -355.855264 0.508612 BFGS: 685 10:18:35 -355.855316 0.507540 BFGS: 686 10:18:35 -355.855375 0.506241 BFGS: 687 10:18:35 -355.855441 0.504714 BFGS: 688 10:18:35 -355.855514 0.502955 BFGS: 689 10:18:35 -355.855594 0.500964 BFGS: 690 10:18:35 -355.855682 0.498738 BFGS: 691 10:18:35 -355.855778 0.496273 BFGS: 692 10:18:35 -355.855880 0.493568 BFGS: 693 10:18:35 -355.855991 0.490619 BFGS: 694 10:18:35 -355.856108 0.487422 BFGS: 695 10:18:35 -355.856234 0.483974 BFGS: 696 10:18:35 -355.856367 0.480268 BFGS: 697 10:18:35 -355.856508 0.476302 BFGS: 698 10:18:35 -355.856656 0.472067 BFGS: 699 10:18:35 -355.856812 0.467559 BFGS: 700 10:18:35 -355.856976 0.462770 BFGS: 701 10:18:35 -355.857148 0.457693 BFGS: 702 10:18:35 -355.857328 0.452319 BFGS: 703 10:18:35 -355.857515 0.446639 BFGS: 704 10:18:35 -355.857711 0.440643 BFGS: 705 10:18:35 -355.857914 0.434324 BFGS: 706 10:18:35 -355.858125 0.427668 BFGS: 707 10:18:35 -355.858344 0.420664 BFGS: 708 10:18:35 -355.858571 0.413301 BFGS: 709 10:18:35 -355.858805 0.405563 BFGS: 710 10:18:35 -355.859047 0.397435 BFGS: 711 10:18:35 -355.859297 0.388903 BFGS: 712 10:18:35 -355.859553 0.379949 BFGS: 713 10:18:35 -355.859817 0.370558 BFGS: 714 10:18:35 -355.860087 0.360705 BFGS: 715 10:18:35 -355.860364 0.350368 BFGS: 716 10:18:35 -355.860647 0.339523 BFGS: 717 10:18:35 -355.860935 0.328144 BFGS: 718 10:18:35 -355.861229 0.316195 BFGS: 719 10:18:35 -355.861527 0.303649 BFGS: 720 10:18:35 -355.861829 0.290458 BFGS: 721 10:18:35 -355.862134 0.276577 BFGS: 722 10:18:35 -355.862441 0.261951 BFGS: 723 10:18:35 -355.862749 0.246514 BFGS: 724 10:18:35 -355.863057 0.230186 BFGS: 725 10:18:35 -355.863364 0.212864 BFGS: 726 10:18:35 -355.863667 0.194428 BFGS: 727 10:18:35 -355.863964 0.174699 BFGS: 728 10:18:35 -355.864254 0.153442 BFGS: 729 10:18:35 -355.864533 0.130305 BFGS: 730 10:18:35 -355.864795 0.104736 BFGS: 731 10:18:35 -355.865035 0.075720 BFGS: 732 10:18:35 -355.865240 0.057140 BFGS: 733 10:18:35 -355.865375 0.046929 BFGS: 734 10:18:35 -355.865388 0.048872 BFGS: 735 10:18:35 -355.865409 0.050998 BFGS: 736 10:18:35 -355.865425 0.052080 BFGS: 737 10:18:35 -355.865440 0.052672 BFGS: 738 10:18:36 -355.865453 0.052978 BFGS: 739 10:18:36 -355.865466 0.053096 BFGS: 740 10:18:36 -355.865478 0.053085 BFGS: 741 10:18:36 -355.865488 0.052979 BFGS: 742 10:18:36 -355.865497 0.052803 BFGS: 743 10:18:36 -355.865506 0.054299 BFGS: 744 10:18:36 -355.865513 0.057131 BFGS: 745 10:18:36 -355.865520 0.059971 BFGS: 746 10:18:36 -355.865525 0.062862 BFGS: 747 10:18:36 -355.865530 0.065876 BFGS: 748 10:18:36 -355.865534 0.069534 BFGS: 749 10:18:36 -355.865537 0.073092 BFGS: 750 10:18:36 -355.865539 0.077494 BFGS: 751 10:18:36 -355.865540 0.082289 BFGS: 752 10:18:36 -355.865540 0.083248 BFGS: 753 10:18:36 -355.865544 0.091783 BFGS: 754 10:18:36 -355.865549 0.098268 BFGS: 755 10:18:36 -355.865568 0.113148 BFGS: 756 10:18:36 -355.865599 0.124671 BFGS: 757 10:18:36 -355.865646 0.131499 BFGS: 758 10:18:36 -355.865713 0.132806 BFGS: 759 10:18:36 -355.865803 0.126845 BFGS: 760 10:18:36 -355.865920 0.109457 BFGS: 761 10:18:36 -355.866059 0.072871 BFGS: 762 10:18:36 -355.866105 0.035122 BFGS: 763 10:18:36 -355.866115 0.013821 BFGS: 764 10:18:36 -355.866119 0.001304 BFGS: 765 10:18:36 -355.866119 0.000481 BFGS: 766 10:18:36 -355.866119 0.000160 BFGS: 767 10:18:36 -355.866119 0.000049 BFGS: 768 10:18:36 -355.866119 0.000019 BFGS: 769 10:18:36 -355.866119 0.000010 BFGS: 770 10:18:36 -355.866119 0.000002 BFGS: 771 10:18:36 -355.866119 0.000001 BFGS: 772 10:18:36 -355.866119 0.000000 BFGS: 773 10:18:36 -355.866119 0.000000 BFGS: 774 10:18:36 -355.866119 0.000000 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