element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 09:46:17 -108.420816 7.971207 BFGS: 1 09:46:17 -110.780482 3.704215 BFGS: 2 09:46:17 -111.653270 1.642088 BFGS: 3 09:46:17 -111.989462 1.532241 BFGS: 4 09:46:17 -112.264138 2.054973 BFGS: 5 09:46:17 -112.561253 2.334910 BFGS: 6 09:46:17 -112.858235 2.452666 BFGS: 7 09:46:17 -113.156408 2.458580 BFGS: 8 09:46:17 -113.446916 2.297537 BFGS: 9 09:46:17 -113.516699 5.020158 BFGS: 10 09:46:17 -113.893882 2.123344 BFGS: 11 09:46:17 -114.131932 1.593188 BFGS: 12 09:46:17 -114.285818 1.115649 BFGS: 13 09:46:17 -114.391710 1.003568 BFGS: 14 09:46:17 -114.462190 0.915475 BFGS: 15 09:46:17 -114.512706 0.838548 BFGS: 16 09:46:17 -114.552419 0.770927 BFGS: 17 09:46:17 -114.587098 0.711649 BFGS: 18 09:46:17 -114.618648 0.661383 BFGS: 19 09:46:17 -114.649191 0.598763 BFGS: 20 09:46:17 -114.678335 0.540739 BFGS: 21 09:46:17 -114.706133 0.480052 BFGS: 22 09:46:17 -114.731637 0.422334 BFGS: 23 09:46:17 -114.754714 0.362779 BFGS: 24 09:46:17 -114.775029 0.304813 BFGS: 25 09:46:17 -114.792973 0.284719 BFGS: 26 09:46:17 -114.809362 0.300602 BFGS: 27 09:46:17 -114.826691 0.339834 BFGS: 28 09:46:17 -114.845900 0.392494 BFGS: 29 09:46:17 -114.865342 0.567407 BFGS: 30 09:46:17 -114.886299 0.694610 BFGS: 31 09:46:17 -114.924528 0.657101 BFGS: 32 09:46:17 -114.951842 0.613148 BFGS: 33 09:46:17 -114.975570 0.576793 BFGS: 34 09:46:17 -114.998527 0.545582 BFGS: 35 09:46:17 -115.021397 0.512553 BFGS: 36 09:46:17 -115.044577 0.491636 BFGS: 37 09:46:17 -115.068093 0.576825 BFGS: 38 09:46:17 -115.091845 0.666340 BFGS: 39 09:46:17 -115.115645 0.759240 BFGS: 40 09:46:17 -115.139281 0.911523 BFGS: 41 09:46:17 -115.162565 1.059471 BFGS: 42 09:46:17 -115.185390 1.200208 BFGS: 43 09:46:17 -115.207758 1.332305 BFGS: 44 09:46:17 -115.229801 1.454479 BFGS: 45 09:46:17 -115.251751 1.565900 BFGS: 46 09:46:17 -115.273901 1.665842 BFGS: 47 09:46:17 -115.296536 1.754297 BFGS: 48 09:46:17 -115.319907 1.831083 BFGS: 49 09:46:17 -115.344181 1.897071 BFGS: 50 09:46:17 -115.369471 1.952153 BFGS: 51 09:46:17 -115.395796 1.997978 BFGS: 52 09:46:17 -115.423166 2.033714 BFGS: 53 09:46:17 -115.451490 2.062289 BFGS: 54 09:46:17 -115.480743 2.080671 BFGS: 55 09:46:17 -115.510742 2.095192 BFGS: 56 09:46:17 -115.541501 2.096870 BFGS: 57 09:46:17 -115.572701 2.101398 BFGS: 58 09:46:17 -115.604475 2.086184 BFGS: 59 09:46:17 -115.636410 2.080260 BFGS: 60 09:46:17 -115.668504 2.106536 BFGS: 61 09:46:17 -115.701356 2.101042 BFGS: 62 09:46:17 -115.719879 1.937940 BFGS: 63 09:46:17 -115.780875 2.290493 BFGS: 64 09:46:17 -115.872815 2.487410 BFGS: 65 09:46:17 -115.946118 2.570976 BFGS: 66 09:46:17 -116.007058 2.585739 BFGS: 67 09:46:17 -116.061044 2.583366 BFGS: 68 09:46:17 -116.111716 2.562761 BFGS: 69 09:46:17 -116.159934 2.534291 BFGS: 70 09:46:17 -116.206418 2.497657 BFGS: 71 09:46:17 -116.251361 2.456599 BFGS: 72 09:46:17 -116.294955 2.411673 BFGS: 73 09:46:17 -116.337265 2.364565 BFGS: 74 09:46:17 -116.378359 2.315831 BFGS: 75 09:46:17 -116.418273 2.266278 BFGS: 76 09:46:17 -116.457047 2.216283 BFGS: 77 09:46:17 -116.494709 2.166249 BFGS: 78 09:46:17 -116.531293 2.116405 BFGS: 79 09:46:17 -116.566826 2.066964 BFGS: 80 09:46:17 -116.601339 2.018060 BFGS: 81 09:46:17 -116.634863 1.969815 BFGS: 82 09:46:17 -116.667426 1.922311 BFGS: 83 09:46:17 -116.699059 1.875621 BFGS: 84 09:46:17 -116.729808 1.830330 BFGS: 85 09:46:17 -116.759731 1.785760 BFGS: 86 09:46:17 -116.788834 1.742090 BFGS: 87 09:46:17 -116.817144 1.699321 BFGS: 88 09:46:17 -116.844690 1.657523 BFGS: 89 09:46:17 -116.871499 1.616721 BFGS: 90 09:46:17 -116.897602 1.576943 BFGS: 91 09:46:17 -116.923026 1.538203 BFGS: 92 09:46:17 -116.947797 1.500513 BFGS: 93 09:46:17 -116.971942 1.463883 BFGS: 94 09:46:17 -116.995486 1.428317 BFGS: 95 09:46:17 -117.018452 1.393826 BFGS: 96 09:46:17 -117.040865 1.360414 BFGS: 97 09:46:17 -117.062746 1.328094 BFGS: 98 09:46:17 -117.084116 1.296876 BFGS: 99 09:46:17 -117.104997 1.266778 BFGS: 100 09:46:17 -117.125410 1.237823 BFGS: 101 09:46:17 -117.145377 1.210038 BFGS: 102 09:46:17 -117.164921 1.183462 BFGS: 103 09:46:17 -117.184068 1.158138 BFGS: 104 09:46:17 -117.202849 1.134117 BFGS: 105 09:46:17 -117.221300 1.111450 BFGS: 106 09:46:17 -117.239468 1.090171 BFGS: 107 09:46:17 -117.257417 1.070250 BFGS: 108 09:46:18 -117.275246 1.051417 BFGS: 109 09:46:18 -117.293003 1.030841 BFGS: 110 09:46:18 -117.310757 1.008150 BFGS: 111 09:46:18 -117.328599 0.982916 BFGS: 112 09:46:18 -117.346608 0.955622 BFGS: 113 09:46:18 -117.364871 0.926862 BFGS: 114 09:46:18 -117.383458 0.897730 BFGS: 115 09:46:18 -117.402427 0.869336 BFGS: 116 09:46:18 -117.421813 0.842723 BFGS: 117 09:46:18 -117.441624 0.818468 BFGS: 118 09:46:18 -117.461802 0.796336 BFGS: 119 09:46:18 -117.482066 0.777299 BFGS: 120 09:46:18 -117.501607 0.768814 BFGS: 121 09:46:18 -117.520887 0.715957 BFGS: 122 09:46:18 -117.539894 0.626627 BFGS: 123 09:46:18 -117.558954 0.519389 BFGS: 124 09:46:18 -117.577786 0.425275 BFGS: 125 09:46:18 -117.596475 0.358970 BFGS: 126 09:46:18 -117.614888 0.352082 BFGS: 127 09:46:18 -117.633131 0.346075 BFGS: 128 09:46:18 -117.651116 0.340547 BFGS: 129 09:46:18 -117.668910 0.335373 BFGS: 130 09:46:18 -117.686434 0.330343 BFGS: 131 09:46:18 -117.703736 0.325432 BFGS: 132 09:46:18 -117.720751 0.320531 BFGS: 133 09:46:18 -117.737532 0.315670 BFGS: 134 09:46:18 -117.754029 0.323997 BFGS: 135 09:46:18 -117.770307 0.333174 BFGS: 136 09:46:18 -117.786326 0.342066 BFGS: 137 09:46:18 -117.802162 0.350537 BFGS: 138 09:46:18 -117.817773 0.358805 BFGS: 139 09:46:18 -117.833245 0.366695 BFGS: 140 09:46:18 -117.848523 0.374454 BFGS: 141 09:46:18 -117.863706 0.381838 BFGS: 142 09:46:18 -117.878706 0.389159 BFGS: 143 09:46:18 -117.893659 0.396049 BFGS: 144 09:46:18 -117.908412 0.402964 BFGS: 145 09:46:18 -117.923176 0.409307 BFGS: 146 09:46:18 -117.937679 0.415821 BFGS: 147 09:46:18 -117.952277 0.421511 BFGS: 148 09:46:18 -117.966504 0.427597 BFGS: 149 09:46:18 -117.980920 0.432558 BFGS: 150 09:46:18 -117.994870 0.438053 BFGS: 151 09:46:18 -118.009012 0.442352 BFGS: 152 09:46:18 -118.022709 0.446992 BFGS: 153 09:46:18 -118.036492 0.450630 BFGS: 154 09:46:18 -118.049906 0.454292 BFGS: 155 09:46:18 -118.063298 0.457138 BFGS: 156 09:46:18 -118.076369 0.459790 BFGS: 157 09:46:18 -118.089347 0.461721 BFGS: 158 09:46:18 -118.102020 0.463341 BFGS: 159 09:46:18 -118.114559 0.464278 BFGS: 160 09:46:18 -118.126793 0.464846 BFGS: 161 09:46:18 -118.138870 0.464739 BFGS: 162 09:46:18 -118.150632 0.464248 BFGS: 163 09:46:18 -118.162228 0.463069 BFGS: 164 09:46:18 -118.173490 0.461523 BFGS: 165 09:46:18 -118.184592 0.459256 BFGS: 166 09:46:18 -118.195329 0.456675 BFGS: 167 09:46:18 -118.205930 0.453308 BFGS: 168 09:46:18 -118.216118 0.449731 BFGS: 169 09:46:18 -118.226213 0.445259 BFGS: 170 09:46:18 -118.235834 0.440727 BFGS: 171 09:46:18 -118.245404 0.435182 BFGS: 172 09:46:18 -118.254468 0.429687 BFGS: 173 09:46:18 -118.263473 0.423171 BFGS: 174 09:46:18 -118.272005 0.416653 BFGS: 175 09:46:18 -118.280416 0.409243 BFGS: 176 09:46:18 -118.288417 0.401695 BFGS: 177 09:46:18 -118.296236 0.393403 BFGS: 178 09:46:18 -118.303693 0.384869 BFGS: 179 09:46:18 -118.310929 0.375696 BFGS: 180 09:46:18 -118.317831 0.366228 BFGS: 181 09:46:18 -118.324490 0.356188 BFGS: 182 09:46:18 -118.330830 0.345832 BFGS: 183 09:46:18 -118.336918 0.334947 BFGS: 184 09:46:18 -118.342695 0.323746 BFGS: 185 09:46:18 -118.348213 0.312043 BFGS: 186 09:46:18 -118.353427 0.300034 BFGS: 187 09:46:18 -118.358381 0.287541 BFGS: 188 09:46:18 -118.363034 0.274761 BFGS: 189 09:46:18 -118.367428 0.261502 BFGS: 190 09:46:18 -118.371524 0.247982 BFGS: 191 09:46:18 -118.375363 0.233978 BFGS: 192 09:46:18 -118.378906 0.219746 BFGS: 193 09:46:18 -118.382195 0.205005 BFGS: 194 09:46:18 -118.385189 0.190080 BFGS: 195 09:46:18 -118.387934 0.174597 BFGS: 196 09:46:18 -118.390385 0.158986 BFGS: 197 09:46:18 -118.392592 0.142733 BFGS: 198 09:46:18 -118.394507 0.126416 BFGS: 199 09:46:18 -118.396181 0.109329 BFGS: 200 09:46:18 -118.397568 0.092219 BFGS: 201 09:46:18 -118.398714 0.074156 BFGS: 202 09:46:18 -118.399585 0.057347 BFGS: 203 09:46:18 -118.400214 0.056601 BFGS: 204 09:46:18 -118.400587 0.066973 BFGS: 205 09:46:18 -118.400742 0.060738 BFGS: 206 09:46:18 -118.400843 0.065083 BFGS: 207 09:46:18 -118.401134 0.056316 BFGS: 208 09:46:18 -118.401369 0.040030 BFGS: 209 09:46:18 -118.401444 0.026209 BFGS: 210 09:46:18 -118.401459 0.021885 BFGS: 211 09:46:18 -118.401471 0.019056 BFGS: 212 09:46:18 -118.401502 0.013242 BFGS: 213 09:46:18 -118.401553 0.010029 BFGS: 214 09:46:18 -118.401608 0.006987 BFGS: 215 09:46:18 -118.401635 0.006626 BFGS: 216 09:46:18 -118.401640 0.003368 BFGS: 217 09:46:18 -118.401641 0.003627 BFGS: 218 09:46:18 -118.401642 0.003336 BFGS: 219 09:46:18 -118.401643 0.002021 BFGS: 220 09:46:18 -118.401644 0.000947 BFGS: 221 09:46:18 -118.401644 0.000412 BFGS: 222 09:46:18 -118.401644 0.000193 BFGS: 223 09:46:18 -118.401644 0.000119 BFGS: 224 09:46:18 -118.401644 0.000069 BFGS: 225 09:46:18 -118.401644 0.000033 BFGS: 226 09:46:18 -118.401644 0.000013 BFGS: 227 09:46:18 -118.401644 0.000004 BFGS: 228 09:46:18 -118.401644 0.000000 BFGS: 229 09:46:18 -118.401644 0.000000 BFGS: 230 09:46:18 -118.401644 0.000000 BFGS: 231 09:46:18 -118.401644 0.000000 BFGS: 232 09:46:19 -118.401644 0.000000 BFGS: 233 09:46:19 -118.401644 0.000000 Minimization converged after 233 steps. Maximum force component: 4.942208680497328e-09 eV/Angstrom Maximum stress component: 7.328100762374072e-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'] basis = [[7.50000000e-01 2.50000000e-01 7.54573783e-02] [7.50000000e-01 7.50000000e-01 5.75457378e-01] [2.50000000e-01 7.50000000e-01 9.24542622e-01] [2.50000000e-01 2.50000000e-01 4.24542622e-01] [2.50000000e-01 2.50000000e-01 7.58046068e-01] [2.50000000e-01 7.50000000e-01 2.58046068e-01] [7.50000000e-01 7.50000000e-01 2.41953932e-01] [7.50000000e-01 2.50000000e-01 7.41953932e-01] [5.00339708e-01 2.50000000e-01 9.16708574e-01] [9.99660292e-01 7.50000000e-01 4.16708574e-01] [4.99660292e-01 7.50000000e-01 8.32914263e-02] [3.39707623e-04 2.50000000e-01 5.83291426e-01] [4.99660292e-01 2.50000000e-01 5.83291426e-01] [3.39707602e-04 7.50000000e-01 8.32914263e-02] [5.00339708e-01 7.50000000e-01 4.16708574e-01] [9.99660292e-01 2.50000000e-01 9.16708574e-01]] cellpar = Cell([[14.744096432342914, -5.539962407607537e-35, 0.0], [-2.3868228298398816e-36, 2.4545952986523667, 0.0], [0.0, 0.0, 4.254617835089578]]) forces = [[-2.58595728e-10 -9.68167135e-31 -5.86259758e-10] [ 2.58595728e-10 9.68167135e-31 -5.86259758e-10] [ 2.58595728e-10 9.68167135e-31 5.86259758e-10] [-2.58595728e-10 9.71650328e-46 5.86259758e-10] [ 1.39401351e-09 -1.93633427e-30 2.29740863e-10] [-1.39401351e-09 3.87266854e-30 2.29740863e-10] [-1.39401351e-09 -1.93633427e-30 -2.29740863e-10] [ 1.39401351e-09 -2.90450140e-30 -2.29740863e-10] [-4.94220868e-09 9.68167135e-31 1.99245428e-09] [ 4.94220868e-09 -1.85699072e-44 1.99245428e-09] [ 4.94220868e-09 9.68167135e-31 -1.99245428e-09] [-4.94220868e-09 1.85699072e-44 -1.99245428e-09] [ 2.33351425e-09 -1.93633427e-30 2.43695537e-09] [-2.33351425e-09 1.93633427e-30 2.43695537e-09] [-2.33351425e-09 1.93633427e-30 -2.43695537e-09] [ 2.33351425e-09 -1.93633427e-30 -2.43695537e-09]] stress = [ 4.00634531e-12 -7.32810076e-11 -6.40675485e-11 0.00000000e+00 0.00000000e+00 -8.51456387e-35] energy per atom = -7.40010273114867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP16_62_4c, while relaxed is A_oC16_63_2cf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.