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_JeongLee_2020_PdC__MO_068985622065_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 09:46:41 -108.420816 7.971206 BFGS: 1 09:46:41 -110.780482 3.704214 BFGS: 2 09:46:41 -111.653270 1.642087 BFGS: 3 09:46:41 -111.989463 1.532239 BFGS: 4 09:46:41 -112.264139 2.054975 BFGS: 5 09:46:41 -112.561254 2.334913 BFGS: 6 09:46:41 -112.858235 2.452668 BFGS: 7 09:46:41 -113.156409 2.458585 BFGS: 8 09:46:41 -113.446916 2.297540 BFGS: 9 09:46:41 -113.516698 5.020166 BFGS: 10 09:46:42 -113.893882 2.123339 BFGS: 11 09:46:42 -114.131932 1.593175 BFGS: 12 09:46:42 -114.285818 1.115649 BFGS: 13 09:46:42 -114.391710 1.003567 BFGS: 14 09:46:42 -114.462190 0.915475 BFGS: 15 09:46:42 -114.512706 0.838548 BFGS: 16 09:46:42 -114.552419 0.770927 BFGS: 17 09:46:42 -114.587098 0.711648 BFGS: 18 09:46:42 -114.618648 0.661382 BFGS: 19 09:46:42 -114.649191 0.598763 BFGS: 20 09:46:42 -114.678335 0.540739 BFGS: 21 09:46:42 -114.706133 0.480052 BFGS: 22 09:46:42 -114.731637 0.422335 BFGS: 23 09:46:42 -114.754714 0.362780 BFGS: 24 09:46:42 -114.775029 0.304813 BFGS: 25 09:46:42 -114.792973 0.284721 BFGS: 26 09:46:42 -114.809362 0.300600 BFGS: 27 09:46:42 -114.826691 0.339837 BFGS: 28 09:46:42 -114.845900 0.392494 BFGS: 29 09:46:43 -114.865342 0.567404 BFGS: 30 09:46:43 -114.886299 0.694605 BFGS: 31 09:46:43 -114.924528 0.657097 BFGS: 32 09:46:43 -114.951842 0.613145 BFGS: 33 09:46:43 -114.975570 0.576791 BFGS: 34 09:46:43 -114.998527 0.545581 BFGS: 35 09:46:43 -115.021397 0.512556 BFGS: 36 09:46:43 -115.044576 0.491636 BFGS: 37 09:46:43 -115.068093 0.576826 BFGS: 38 09:46:43 -115.091844 0.666341 BFGS: 39 09:46:43 -115.115644 0.759244 BFGS: 40 09:46:43 -115.139280 0.911576 BFGS: 41 09:46:43 -115.162564 1.059532 BFGS: 42 09:46:43 -115.185387 1.200283 BFGS: 43 09:46:43 -115.207754 1.332395 BFGS: 44 09:46:43 -115.229796 1.454580 BFGS: 45 09:46:43 -115.251745 1.566011 BFGS: 46 09:46:43 -115.273893 1.665965 BFGS: 47 09:46:43 -115.296527 1.754416 BFGS: 48 09:46:43 -115.319897 1.831231 BFGS: 49 09:46:44 -115.344171 1.897183 BFGS: 50 09:46:44 -115.369459 1.952321 BFGS: 51 09:46:44 -115.395785 1.998067 BFGS: 52 09:46:44 -115.423152 2.033928 BFGS: 53 09:46:44 -115.451479 2.062302 BFGS: 54 09:46:44 -115.480727 2.081000 BFGS: 55 09:46:44 -115.510734 2.095008 BFGS: 56 09:46:44 -115.541486 2.097512 BFGS: 57 09:46:44 -115.572712 2.100944 BFGS: 58 09:46:44 -115.604501 2.086765 BFGS: 59 09:46:44 -115.636457 2.081182 BFGS: 60 09:46:44 -115.668570 2.106813 BFGS: 61 09:46:44 -115.701405 2.102696 BFGS: 62 09:46:44 -115.719877 1.938227 BFGS: 63 09:46:44 -115.780833 2.293014 BFGS: 64 09:46:44 -115.872658 2.482271 BFGS: 65 09:46:44 -115.945805 2.569209 BFGS: 66 09:46:44 -116.006903 2.582419 BFGS: 67 09:46:44 -116.060856 2.581022 BFGS: 68 09:46:44 -116.111566 2.559984 BFGS: 69 09:46:44 -116.159776 2.531857 BFGS: 70 09:46:45 -116.206272 2.495088 BFGS: 71 09:46:45 -116.251212 2.454163 BFGS: 72 09:46:45 -116.294812 2.409208 BFGS: 73 09:46:45 -116.337121 2.362169 BFGS: 74 09:46:45 -116.378217 2.313443 BFGS: 75 09:46:45 -116.418131 2.263933 BFGS: 76 09:46:45 -116.456906 2.213960 BFGS: 77 09:46:45 -116.494569 2.163963 BFGS: 78 09:46:45 -116.531153 2.114148 BFGS: 79 09:46:45 -116.566688 2.064742 BFGS: 80 09:46:45 -116.601203 2.015871 BFGS: 81 09:46:45 -116.634728 1.967658 BFGS: 82 09:46:45 -116.667292 1.920185 BFGS: 83 09:46:45 -116.698927 1.873525 BFGS: 84 09:46:45 -116.729662 1.827758 BFGS: 85 09:46:45 -116.759556 1.783763 BFGS: 86 09:46:45 -116.788665 1.739832 BFGS: 87 09:46:45 -116.816963 1.697385 BFGS: 88 09:46:45 -116.844511 1.655479 BFGS: 89 09:46:45 -116.871316 1.614838 BFGS: 90 09:46:45 -116.897419 1.575030 BFGS: 91 09:46:45 -116.922841 1.536373 BFGS: 92 09:46:45 -116.947613 1.498687 BFGS: 93 09:46:45 -116.971758 1.462104 BFGS: 94 09:46:46 -116.995303 1.426554 BFGS: 95 09:46:46 -117.018270 1.392093 BFGS: 96 09:46:46 -117.040685 1.358698 BFGS: 97 09:46:46 -117.062567 1.326399 BFGS: 98 09:46:46 -117.083940 1.295195 BFGS: 99 09:46:46 -117.104823 1.265112 BFGS: 100 09:46:46 -117.125239 1.236166 BFGS: 101 09:46:46 -117.145209 1.208389 BFGS: 102 09:46:46 -117.164755 1.181816 BFGS: 103 09:46:46 -117.183905 1.156492 BFGS: 104 09:46:46 -117.202688 1.132468 BFGS: 105 09:46:46 -117.221141 1.109794 BFGS: 106 09:46:46 -117.239310 1.088505 BFGS: 107 09:46:46 -117.257258 1.068577 BFGS: 108 09:46:47 -117.275081 1.049758 BFGS: 109 09:46:47 -117.292809 1.029304 BFGS: 110 09:46:47 -117.310516 1.006651 BFGS: 111 09:46:47 -117.328301 0.981392 BFGS: 112 09:46:47 -117.346256 0.953992 BFGS: 113 09:46:47 -117.364472 0.925122 BFGS: 114 09:46:47 -117.383026 0.895968 BFGS: 115 09:46:47 -117.401977 0.867698 BFGS: 116 09:46:47 -117.421365 0.841325 BFGS: 117 09:46:47 -117.441204 0.817160 BFGS: 118 09:46:47 -117.461435 0.794662 BFGS: 119 09:46:47 -117.481721 0.775198 BFGS: 120 09:46:47 -117.500926 0.774210 BFGS: 121 09:46:47 -117.520411 0.695537 BFGS: 122 09:46:47 -117.539544 0.595595 BFGS: 123 09:46:47 -117.559197 0.470952 BFGS: 124 09:46:47 -117.578172 0.384269 BFGS: 125 09:46:47 -117.597316 0.359420 BFGS: 126 09:46:47 -117.615761 0.352859 BFGS: 127 09:46:47 -117.634328 0.347392 BFGS: 128 09:46:47 -117.652254 0.341781 BFGS: 129 09:46:47 -117.670222 0.336739 BFGS: 130 09:46:47 -117.687601 0.331405 BFGS: 131 09:46:47 -117.704932 0.326376 BFGS: 132 09:46:48 -117.721738 0.321096 BFGS: 133 09:46:48 -117.738449 0.316021 BFGS: 134 09:46:48 -117.754709 0.318872 BFGS: 135 09:46:48 -117.770871 0.327712 BFGS: 136 09:46:48 -117.786655 0.336593 BFGS: 137 09:46:48 -117.802370 0.344843 BFGS: 138 09:46:48 -117.817764 0.353160 BFGS: 139 09:46:48 -117.833130 0.360925 BFGS: 140 09:46:48 -117.848212 0.368788 BFGS: 141 09:46:48 -117.863310 0.376124 BFGS: 142 09:46:48 -117.878137 0.383585 BFGS: 143 09:46:48 -117.893022 0.390494 BFGS: 144 09:46:48 -117.907628 0.397549 BFGS: 145 09:46:48 -117.922329 0.403997 BFGS: 146 09:46:48 -117.936726 0.410592 BFGS: 147 09:46:48 -117.951240 0.416524 BFGS: 148 09:46:48 -117.965426 0.422561 BFGS: 149 09:46:48 -117.979721 0.427909 BFGS: 150 09:46:48 -117.993681 0.433272 BFGS: 151 09:46:48 -118.007715 0.437945 BFGS: 152 09:46:48 -118.021414 0.442525 BFGS: 153 09:46:48 -118.035141 0.446421 BFGS: 154 09:46:48 -118.048533 0.450129 BFGS: 155 09:46:48 -118.061912 0.453150 BFGS: 156 09:46:48 -118.074948 0.455917 BFGS: 157 09:46:48 -118.087940 0.457984 BFGS: 158 09:46:48 -118.100573 0.459760 BFGS: 159 09:46:48 -118.113146 0.460815 BFGS: 160 09:46:48 -118.125337 0.461570 BFGS: 161 09:46:48 -118.137463 0.461577 BFGS: 162 09:46:48 -118.149181 0.461299 BFGS: 163 09:46:48 -118.160838 0.460241 BFGS: 164 09:46:48 -118.172059 0.458925 BFGS: 165 09:46:49 -118.183222 0.456804 BFGS: 166 09:46:49 -118.193935 0.454450 BFGS: 167 09:46:49 -118.204580 0.451286 BFGS: 168 09:46:49 -118.214780 0.447889 BFGS: 169 09:46:49 -118.224883 0.443708 BFGS: 170 09:46:49 -118.234563 0.439271 BFGS: 171 09:46:49 -118.244111 0.434093 BFGS: 172 09:46:49 -118.253263 0.428630 BFGS: 173 09:46:49 -118.262249 0.422472 BFGS: 174 09:46:49 -118.270860 0.416010 BFGS: 175 09:46:49 -118.279281 0.408889 BFGS: 176 09:46:49 -118.287341 0.401457 BFGS: 177 09:46:49 -118.295195 0.393395 BFGS: 178 09:46:49 -118.302697 0.385026 BFGS: 179 09:46:49 -118.309982 0.376046 BFGS: 180 09:46:49 -118.316921 0.366775 BFGS: 181 09:46:49 -118.323637 0.356905 BFGS: 182 09:46:49 -118.330011 0.346766 BFGS: 183 09:46:50 -118.336158 0.336034 BFGS: 184 09:46:50 -118.341967 0.325061 BFGS: 185 09:46:50 -118.347546 0.313497 BFGS: 186 09:46:50 -118.352791 0.301724 BFGS: 187 09:46:50 -118.357804 0.289357 BFGS: 188 09:46:50 -118.362488 0.276810 BFGS: 189 09:46:50 -118.366938 0.263670 BFGS: 190 09:46:50 -118.371066 0.250371 BFGS: 191 09:46:50 -118.374956 0.236483 BFGS: 192 09:46:51 -118.378533 0.222444 BFGS: 193 09:46:51 -118.381866 0.207824 BFGS: 194 09:46:51 -118.384897 0.193048 BFGS: 195 09:46:51 -118.387679 0.177698 BFGS: 196 09:46:51 -118.390168 0.162175 BFGS: 197 09:46:51 -118.392406 0.146071 BFGS: 198 09:46:51 -118.394359 0.129761 BFGS: 199 09:46:51 -118.396059 0.112834 BFGS: 200 09:46:51 -118.397482 0.095642 BFGS: 201 09:46:51 -118.398651 0.077725 BFGS: 202 09:46:51 -118.399551 0.059410 BFGS: 203 09:46:51 -118.400200 0.056518 BFGS: 204 09:46:51 -118.400595 0.064541 BFGS: 205 09:46:51 -118.400762 0.060462 BFGS: 206 09:46:51 -118.400860 0.065249 BFGS: 207 09:46:51 -118.401127 0.055398 BFGS: 208 09:46:51 -118.401374 0.039348 BFGS: 209 09:46:51 -118.401454 0.024976 BFGS: 210 09:46:51 -118.401469 0.021082 BFGS: 211 09:46:51 -118.401480 0.018683 BFGS: 212 09:46:51 -118.401509 0.013596 BFGS: 213 09:46:51 -118.401556 0.009688 BFGS: 214 09:46:51 -118.401609 0.006647 BFGS: 215 09:46:51 -118.401636 0.006420 BFGS: 216 09:46:51 -118.401641 0.002975 BFGS: 217 09:46:51 -118.401642 0.003165 BFGS: 218 09:46:51 -118.401642 0.002929 BFGS: 219 09:46:51 -118.401643 0.001749 BFGS: 220 09:46:52 -118.401644 0.000733 BFGS: 221 09:46:52 -118.401644 0.000312 BFGS: 222 09:46:52 -118.401644 0.000144 BFGS: 223 09:46:52 -118.401644 0.000094 BFGS: 224 09:46:52 -118.401644 0.000057 BFGS: 225 09:46:52 -118.401644 0.000028 BFGS: 226 09:46:52 -118.401644 0.000012 BFGS: 227 09:46:52 -118.401644 0.000004 BFGS: 228 09:46:52 -118.401644 0.000000 BFGS: 229 09:46:52 -118.401644 0.000000 BFGS: 230 09:46:52 -118.401644 0.000000 BFGS: 231 09:46:52 -118.401644 0.000000 BFGS: 232 09:46:52 -118.401644 0.000000 Minimization converged after 232 steps. Maximum force component: 4.837062026960548e-09 eV/Angstrom Maximum stress component: 5.122451116148916e-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 7.54573715e-02] [7.50000000e-01 7.50000000e-01 5.75457372e-01] [2.50000000e-01 7.50000000e-01 9.24542628e-01] [2.50000000e-01 2.50000000e-01 4.24542628e-01] [2.50000000e-01 2.50000000e-01 7.58046069e-01] [2.50000000e-01 7.50000000e-01 2.58046069e-01] [7.50000000e-01 7.50000000e-01 2.41953931e-01] [7.50000000e-01 2.50000000e-01 7.41953931e-01] [5.00339708e-01 2.50000000e-01 9.16708571e-01] [9.99660292e-01 7.50000000e-01 4.16708571e-01] [4.99660292e-01 7.50000000e-01 8.32914290e-02] [3.39707537e-04 2.50000000e-01 5.83291429e-01] [4.99660292e-01 2.50000000e-01 5.83291429e-01] [3.39707516e-04 7.50000000e-01 8.32914290e-02] [5.00339708e-01 7.50000000e-01 4.16708571e-01] [9.99660292e-01 2.50000000e-01 9.16708571e-01]] cellpar = Cell([[14.744096524808477, 2.8624742922924973e-35, 0.0], [-7.185277681621414e-36, 2.4545953292409197, 0.0], [0.0, 0.0, 4.254617749762036]]) forces = [[ 4.18392943e-11 -3.87266859e-30 -1.39194559e-12] [-4.18392943e-11 -5.80900288e-30 -1.39194559e-12] [-4.18392943e-11 3.87266859e-30 1.39194559e-12] [ 4.18392943e-11 5.80900288e-30 1.39194559e-12] [ 1.19400776e-09 2.31809153e-45 7.68280557e-10] [-1.19400776e-09 3.87266859e-30 7.68280557e-10] [-1.19400776e-09 -2.31809153e-45 -7.68280557e-10] [ 1.19400776e-09 -3.87266859e-30 -7.68280557e-10] [-4.83706203e-09 -5.80900288e-30 3.09328409e-09] [ 4.83706203e-09 1.93633429e-30 3.09328409e-09] [ 4.83706203e-09 1.93633429e-30 -3.09328409e-09] [-4.83706203e-09 -1.93633429e-30 -3.09328409e-09] [ 2.20243911e-09 -1.93633429e-30 8.53527304e-10] [-2.20243911e-09 5.80900288e-30 8.53527304e-10] [-2.20243911e-09 5.80900288e-30 -8.53527304e-10] [ 2.20243911e-09 -1.93633429e-30 -8.53527304e-10]] stress = [ 3.32700255e-12 -5.12245112e-11 -3.97228972e-11 0.00000000e+00 0.00000000e+00 -1.70291274e-34] energy per atom = -7.400102731326381 =============================================== 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.