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_002 ==== 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 16:58:10 -108.420816 7.9712 BFGS: 1 16:58:10 -110.780482 3.7042 BFGS: 2 16:58:10 -111.653270 1.6421 BFGS: 3 16:58:10 -111.989463 1.5322 BFGS: 4 16:58:10 -112.264139 2.0550 BFGS: 5 16:58:10 -112.561254 2.3349 BFGS: 6 16:58:10 -112.858235 2.4527 BFGS: 7 16:58:10 -113.156409 2.4586 BFGS: 8 16:58:10 -113.446916 2.2975 BFGS: 9 16:58:10 -113.516698 5.0202 BFGS: 10 16:58:10 -113.893882 2.1233 BFGS: 11 16:58:10 -114.131932 1.5932 BFGS: 12 16:58:10 -114.285818 1.1156 BFGS: 13 16:58:10 -114.391710 1.0036 BFGS: 14 16:58:10 -114.462190 0.9155 BFGS: 15 16:58:10 -114.512706 0.8385 BFGS: 16 16:58:10 -114.552419 0.7709 BFGS: 17 16:58:10 -114.587098 0.7116 BFGS: 18 16:58:10 -114.618648 0.6614 BFGS: 19 16:58:10 -114.649191 0.5988 BFGS: 20 16:58:10 -114.678335 0.5407 BFGS: 21 16:58:10 -114.706133 0.4801 BFGS: 22 16:58:10 -114.731637 0.4223 BFGS: 23 16:58:10 -114.754714 0.3628 BFGS: 24 16:58:10 -114.775029 0.3048 BFGS: 25 16:58:10 -114.792973 0.2847 BFGS: 26 16:58:10 -114.809362 0.3006 BFGS: 27 16:58:10 -114.826691 0.3398 BFGS: 28 16:58:10 -114.845900 0.3925 BFGS: 29 16:58:10 -114.865342 0.5674 BFGS: 30 16:58:10 -114.886299 0.6946 BFGS: 31 16:58:10 -114.924528 0.6571 BFGS: 32 16:58:10 -114.951842 0.6131 BFGS: 33 16:58:10 -114.975570 0.5768 BFGS: 34 16:58:10 -114.998527 0.5456 BFGS: 35 16:58:10 -115.021397 0.5126 BFGS: 36 16:58:10 -115.044576 0.4916 BFGS: 37 16:58:10 -115.068093 0.5768 BFGS: 38 16:58:10 -115.091844 0.6663 BFGS: 39 16:58:10 -115.115644 0.7592 BFGS: 40 16:58:10 -115.139280 0.9116 BFGS: 41 16:58:10 -115.162564 1.0595 BFGS: 42 16:58:10 -115.185387 1.2003 BFGS: 43 16:58:10 -115.207754 1.3324 BFGS: 44 16:58:10 -115.229796 1.4546 BFGS: 45 16:58:10 -115.251745 1.5660 BFGS: 46 16:58:10 -115.273893 1.6660 BFGS: 47 16:58:10 -115.296527 1.7544 BFGS: 48 16:58:10 -115.319897 1.8312 BFGS: 49 16:58:10 -115.344171 1.8972 BFGS: 50 16:58:10 -115.369459 1.9523 BFGS: 51 16:58:10 -115.395785 1.9981 BFGS: 52 16:58:10 -115.423152 2.0339 BFGS: 53 16:58:10 -115.451479 2.0623 BFGS: 54 16:58:10 -115.480727 2.0810 BFGS: 55 16:58:10 -115.510734 2.0950 BFGS: 56 16:58:10 -115.541486 2.0975 BFGS: 57 16:58:10 -115.572712 2.1009 BFGS: 58 16:58:10 -115.604501 2.0868 BFGS: 59 16:58:10 -115.636457 2.0812 BFGS: 60 16:58:10 -115.668570 2.1068 BFGS: 61 16:58:10 -115.701405 2.1027 BFGS: 62 16:58:11 -115.719877 1.9382 BFGS: 63 16:58:11 -115.780833 2.2930 BFGS: 64 16:58:11 -115.872658 2.4823 BFGS: 65 16:58:11 -115.945805 2.5692 BFGS: 66 16:58:11 -116.006903 2.5824 BFGS: 67 16:58:11 -116.060856 2.5810 BFGS: 68 16:58:11 -116.111566 2.5600 BFGS: 69 16:58:11 -116.159776 2.5319 BFGS: 70 16:58:11 -116.206272 2.4951 BFGS: 71 16:58:11 -116.251212 2.4542 BFGS: 72 16:58:11 -116.294812 2.4092 BFGS: 73 16:58:11 -116.337121 2.3622 BFGS: 74 16:58:11 -116.378217 2.3134 BFGS: 75 16:58:11 -116.418131 2.2639 BFGS: 76 16:58:11 -116.456906 2.2140 BFGS: 77 16:58:11 -116.494569 2.1640 BFGS: 78 16:58:11 -116.531153 2.1141 BFGS: 79 16:58:11 -116.566688 2.0647 BFGS: 80 16:58:11 -116.601203 2.0159 BFGS: 81 16:58:11 -116.634728 1.9677 BFGS: 82 16:58:11 -116.667292 1.9202 BFGS: 83 16:58:11 -116.698927 1.8735 BFGS: 84 16:58:11 -116.729662 1.8278 BFGS: 85 16:58:11 -116.759556 1.7838 BFGS: 86 16:58:11 -116.788665 1.7398 BFGS: 87 16:58:11 -116.816963 1.6974 BFGS: 88 16:58:11 -116.844511 1.6555 BFGS: 89 16:58:11 -116.871316 1.6148 BFGS: 90 16:58:11 -116.897419 1.5750 BFGS: 91 16:58:11 -116.922841 1.5364 BFGS: 92 16:58:11 -116.947613 1.4987 BFGS: 93 16:58:11 -116.971758 1.4621 BFGS: 94 16:58:11 -116.995303 1.4266 BFGS: 95 16:58:11 -117.018270 1.3921 BFGS: 96 16:58:11 -117.040685 1.3587 BFGS: 97 16:58:11 -117.062567 1.3264 BFGS: 98 16:58:11 -117.083940 1.2952 BFGS: 99 16:58:11 -117.104823 1.2651 BFGS: 100 16:58:11 -117.125239 1.2362 BFGS: 101 16:58:11 -117.145209 1.2084 BFGS: 102 16:58:11 -117.164755 1.1818 BFGS: 103 16:58:11 -117.183905 1.1565 BFGS: 104 16:58:11 -117.202688 1.1325 BFGS: 105 16:58:11 -117.221141 1.1098 BFGS: 106 16:58:11 -117.239310 1.0885 BFGS: 107 16:58:11 -117.257258 1.0686 BFGS: 108 16:58:11 -117.275081 1.0498 BFGS: 109 16:58:11 -117.292809 1.0293 BFGS: 110 16:58:11 -117.310516 1.0067 BFGS: 111 16:58:11 -117.328301 0.9814 BFGS: 112 16:58:11 -117.346256 0.9540 BFGS: 113 16:58:11 -117.364472 0.9251 BFGS: 114 16:58:11 -117.383026 0.8960 BFGS: 115 16:58:11 -117.401977 0.8677 BFGS: 116 16:58:11 -117.421365 0.8413 BFGS: 117 16:58:11 -117.441204 0.8172 BFGS: 118 16:58:11 -117.461435 0.7947 BFGS: 119 16:58:11 -117.481721 0.7752 BFGS: 120 16:58:11 -117.500926 0.7742 BFGS: 121 16:58:11 -117.520411 0.6955 BFGS: 122 16:58:11 -117.539544 0.5956 BFGS: 123 16:58:11 -117.559197 0.4710 BFGS: 124 16:58:11 -117.578172 0.3843 BFGS: 125 16:58:11 -117.597316 0.3594 BFGS: 126 16:58:11 -117.615761 0.3529 BFGS: 127 16:58:11 -117.634328 0.3474 BFGS: 128 16:58:11 -117.652254 0.3418 BFGS: 129 16:58:11 -117.670222 0.3367 BFGS: 130 16:58:11 -117.687601 0.3314 BFGS: 131 16:58:11 -117.704932 0.3264 BFGS: 132 16:58:11 -117.721738 0.3211 BFGS: 133 16:58:11 -117.738449 0.3160 BFGS: 134 16:58:11 -117.754709 0.3189 BFGS: 135 16:58:11 -117.770871 0.3277 BFGS: 136 16:58:11 -117.786655 0.3366 BFGS: 137 16:58:11 -117.802370 0.3448 BFGS: 138 16:58:11 -117.817764 0.3532 BFGS: 139 16:58:11 -117.833130 0.3609 BFGS: 140 16:58:11 -117.848212 0.3688 BFGS: 141 16:58:11 -117.863310 0.3761 BFGS: 142 16:58:11 -117.878137 0.3836 BFGS: 143 16:58:11 -117.893022 0.3905 BFGS: 144 16:58:11 -117.907628 0.3975 BFGS: 145 16:58:11 -117.922329 0.4040 BFGS: 146 16:58:11 -117.936726 0.4106 BFGS: 147 16:58:11 -117.951240 0.4165 BFGS: 148 16:58:11 -117.965426 0.4226 BFGS: 149 16:58:11 -117.979721 0.4279 BFGS: 150 16:58:11 -117.993681 0.4333 BFGS: 151 16:58:11 -118.007715 0.4379 BFGS: 152 16:58:11 -118.021414 0.4425 BFGS: 153 16:58:11 -118.035141 0.4464 BFGS: 154 16:58:11 -118.048533 0.4501 BFGS: 155 16:58:11 -118.061912 0.4532 BFGS: 156 16:58:11 -118.074948 0.4559 BFGS: 157 16:58:11 -118.087940 0.4580 BFGS: 158 16:58:11 -118.100573 0.4598 BFGS: 159 16:58:11 -118.113146 0.4608 BFGS: 160 16:58:11 -118.125337 0.4616 BFGS: 161 16:58:11 -118.137463 0.4616 BFGS: 162 16:58:11 -118.149181 0.4613 BFGS: 163 16:58:11 -118.160838 0.4602 BFGS: 164 16:58:11 -118.172059 0.4589 BFGS: 165 16:58:11 -118.183222 0.4568 BFGS: 166 16:58:11 -118.193935 0.4544 BFGS: 167 16:58:11 -118.204580 0.4513 BFGS: 168 16:58:11 -118.214780 0.4479 BFGS: 169 16:58:11 -118.224883 0.4437 BFGS: 170 16:58:11 -118.234563 0.4393 BFGS: 171 16:58:11 -118.244111 0.4341 BFGS: 172 16:58:11 -118.253263 0.4286 BFGS: 173 16:58:11 -118.262249 0.4225 BFGS: 174 16:58:11 -118.270860 0.4160 BFGS: 175 16:58:11 -118.279281 0.4089 BFGS: 176 16:58:11 -118.287341 0.4015 BFGS: 177 16:58:11 -118.295195 0.3934 BFGS: 178 16:58:11 -118.302697 0.3850 BFGS: 179 16:58:11 -118.309982 0.3760 BFGS: 180 16:58:11 -118.316921 0.3668 BFGS: 181 16:58:11 -118.323637 0.3569 BFGS: 182 16:58:11 -118.330011 0.3468 BFGS: 183 16:58:11 -118.336158 0.3360 BFGS: 184 16:58:11 -118.341967 0.3251 BFGS: 185 16:58:11 -118.347546 0.3135 BFGS: 186 16:58:11 -118.352791 0.3017 BFGS: 187 16:58:11 -118.357804 0.2894 BFGS: 188 16:58:11 -118.362488 0.2768 BFGS: 189 16:58:11 -118.366938 0.2637 BFGS: 190 16:58:11 -118.371066 0.2504 BFGS: 191 16:58:11 -118.374956 0.2365 BFGS: 192 16:58:11 -118.378533 0.2224 BFGS: 193 16:58:11 -118.381866 0.2078 BFGS: 194 16:58:11 -118.384897 0.1930 BFGS: 195 16:58:11 -118.387679 0.1777 BFGS: 196 16:58:11 -118.390168 0.1622 BFGS: 197 16:58:11 -118.392406 0.1461 BFGS: 198 16:58:11 -118.394359 0.1298 BFGS: 199 16:58:11 -118.396059 0.1128 BFGS: 200 16:58:11 -118.397482 0.0956 BFGS: 201 16:58:11 -118.398651 0.0777 BFGS: 202 16:58:11 -118.399551 0.0594 BFGS: 203 16:58:11 -118.400200 0.0565 BFGS: 204 16:58:11 -118.400595 0.0645 BFGS: 205 16:58:11 -118.400762 0.0605 BFGS: 206 16:58:11 -118.400860 0.0652 BFGS: 207 16:58:11 -118.401127 0.0554 BFGS: 208 16:58:11 -118.401374 0.0393 BFGS: 209 16:58:11 -118.401454 0.0250 BFGS: 210 16:58:11 -118.401469 0.0211 BFGS: 211 16:58:11 -118.401480 0.0187 BFGS: 212 16:58:11 -118.401509 0.0136 BFGS: 213 16:58:11 -118.401556 0.0097 BFGS: 214 16:58:11 -118.401609 0.0066 BFGS: 215 16:58:11 -118.401636 0.0064 BFGS: 216 16:58:11 -118.401641 0.0030 BFGS: 217 16:58:11 -118.401642 0.0032 BFGS: 218 16:58:11 -118.401642 0.0029 BFGS: 219 16:58:11 -118.401643 0.0017 BFGS: 220 16:58:11 -118.401644 0.0007 BFGS: 221 16:58:11 -118.401644 0.0003 BFGS: 222 16:58:11 -118.401644 0.0001 BFGS: 223 16:58:11 -118.401644 0.0001 BFGS: 224 16:58:11 -118.401644 0.0001 BFGS: 225 16:58:11 -118.401644 0.0000 BFGS: 226 16:58:11 -118.401644 0.0000 BFGS: 227 16:58:11 -118.401644 0.0000 BFGS: 228 16:58:11 -118.401644 0.0000 BFGS: 229 16:58:11 -118.401644 0.0000 BFGS: 230 16:58:11 -118.401644 0.0000 BFGS: 231 16:58:11 -118.401644 0.0000 BFGS: 232 16:58:11 -118.401644 0.0000 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.