element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 14:23:35 651.702791 469.3290 BFGS: 1 14:23:35 485.612667 357.0226 BFGS: 2 14:23:35 406.570813 304.4735 BFGS: 3 14:23:35 358.988427 272.8605 BFGS: 4 14:23:35 322.959899 248.8274 BFGS: 5 14:23:35 293.313987 228.9256 BFGS: 6 14:23:35 267.878907 211.7182 BFGS: 7 14:23:35 245.524226 196.4650 BFGS: 8 14:23:35 225.579674 182.7327 BFGS: 9 14:23:35 207.609834 170.2443 BFGS: 10 14:23:35 191.311251 158.8098 BFGS: 11 14:23:35 176.460026 148.2914 BFGS: 12 14:23:35 162.882915 138.5842 BFGS: 13 14:23:35 150.440202 129.6048 BFGS: 14 14:23:35 139.015560 121.2842 BFGS: 15 14:23:35 128.509343 113.5638 BFGS: 16 14:23:35 118.834218 106.3922 BFGS: 17 14:23:35 109.912468 99.7231 BFGS: 18 14:23:35 101.674062 93.5151 BFGS: 19 14:23:35 94.055418 87.7294 BFGS: 20 14:23:35 86.998436 82.3305 BFGS: 21 14:23:35 80.450042 77.2852 BFGS: 22 14:23:35 74.361841 72.5627 BFGS: 23 14:23:35 68.689797 68.1345 BFGS: 24 14:23:36 63.394042 63.9743 BFGS: 25 14:23:36 58.438678 60.0579 BFGS: 26 14:23:36 53.791593 56.3635 BFGS: 27 14:23:36 49.424248 52.8713 BFGS: 28 14:23:36 45.311429 49.5637 BFGS: 29 14:23:36 41.431001 46.4252 BFGS: 30 14:23:36 37.763614 43.4421 BFGS: 31 14:23:36 34.292409 40.6027 BFGS: 32 14:23:36 31.002739 37.8968 BFGS: 33 14:23:36 27.881881 35.3156 BFGS: 34 14:23:36 24.918796 32.8517 BFGS: 35 14:23:36 22.103918 30.4986 BFGS: 36 14:23:36 19.428988 28.2506 BFGS: 37 14:23:36 16.886940 26.1027 BFGS: 38 14:23:36 14.471848 24.0505 BFGS: 39 14:23:36 12.178897 22.0899 BFGS: 40 14:23:36 10.004414 20.2172 BFGS: 41 14:23:36 7.945914 18.4289 BFGS: 42 14:23:36 6.080848 16.7915 BFGS: 43 14:23:36 4.412160 15.3085 BFGS: 44 14:23:36 2.916234 13.9599 BFGS: 45 14:23:36 1.573334 12.7291 BFGS: 46 14:23:36 0.366912 11.6019 BFGS: 47 14:23:36 -0.717005 10.5667 BFGS: 48 14:23:36 -1.690305 9.6138 BFGS: 49 14:23:36 -2.563244 8.7349 BFGS: 50 14:23:36 -3.344747 7.9230 BFGS: 51 14:23:36 -4.042711 7.1721 BFGS: 52 14:23:36 -4.664227 6.4770 BFGS: 53 14:23:36 -5.215759 5.8330 BFGS: 54 14:23:37 -5.703306 5.2359 BFGS: 55 14:23:37 -6.132533 4.6818 BFGS: 56 14:23:37 -6.508921 4.1672 BFGS: 57 14:23:37 -6.837853 3.7738 BFGS: 58 14:23:37 -7.124866 3.4528 BFGS: 59 14:23:37 -7.375752 3.1596 BFGS: 60 14:23:37 -7.596825 2.8906 BFGS: 61 14:23:37 -7.795150 2.6421 BFGS: 62 14:23:37 -7.978737 2.4100 BFGS: 63 14:23:37 -8.156517 2.1899 BFGS: 64 14:23:37 -8.337943 1.9765 BFGS: 65 14:23:37 -8.532014 1.7638 BFGS: 66 14:23:37 -8.735029 1.5563 BFGS: 67 14:23:37 -8.916478 1.3809 BFGS: 68 14:23:37 -9.085458 1.2223 BFGS: 69 14:23:37 -9.245053 1.0725 BFGS: 70 14:23:37 -9.395829 0.9267 BFGS: 71 14:23:37 -9.537201 0.8295 BFGS: 72 14:23:37 -9.668036 0.7700 BFGS: 73 14:23:37 -9.786944 0.7015 BFGS: 74 14:23:37 -9.892430 0.6240 BFGS: 75 14:23:37 -9.982966 0.5373 BFGS: 76 14:23:37 -10.057022 0.4407 BFGS: 77 14:23:37 -10.113083 0.3326 BFGS: 78 14:23:37 -10.149728 0.3148 BFGS: 79 14:23:37 -10.165750 0.3650 BFGS: 80 14:23:37 -10.173318 0.3464 BFGS: 81 14:23:37 -10.190637 0.1973 BFGS: 82 14:23:37 -10.195426 0.0320 BFGS: 83 14:23:37 -10.195714 0.0378 BFGS: 84 14:23:37 -10.195777 0.0339 BFGS: 85 14:23:38 -10.195792 0.0334 BFGS: 86 14:23:38 -10.196016 0.0286 BFGS: 87 14:23:38 -10.196458 0.0377 BFGS: 88 14:23:38 -10.197891 0.0801 BFGS: 89 14:23:38 -10.199911 0.1296 BFGS: 90 14:23:38 -10.202581 0.1850 BFGS: 91 14:23:38 -10.205975 0.2500 BFGS: 92 14:23:38 -10.210074 0.3272 BFGS: 93 14:23:38 -10.214857 0.4185 BFGS: 94 14:23:38 -10.220227 0.5265 BFGS: 95 14:23:38 -10.231507 0.6500 BFGS: 96 14:23:38 -10.258584 0.7907 BFGS: 97 14:23:38 -10.311243 0.9530 BFGS: 98 14:23:38 -10.396985 1.1324 BFGS: 99 14:23:38 -10.525201 1.3322 BFGS: 100 14:23:38 -10.705266 1.5547 BFGS: 101 14:23:38 -10.945960 1.8003 BFGS: 102 14:23:38 -11.254787 2.0674 BFGS: 103 14:23:38 -11.637306 2.3519 BFGS: 104 14:23:38 -12.096532 2.6477 BFGS: 105 14:23:38 -12.632459 2.9466 BFGS: 106 14:23:38 -13.241746 3.2396 BFGS: 107 14:23:38 -13.917613 3.5175 BFGS: 108 14:23:38 -14.650035 3.7714 BFGS: 109 14:23:38 -15.426276 3.9941 BFGS: 110 14:23:38 -16.231754 4.1800 BFGS: 111 14:23:38 -17.051189 4.3260 BFGS: 112 14:23:38 -17.869698 4.4311 BFGS: 113 14:23:38 -18.673332 4.4960 BFGS: 114 14:23:38 -19.456071 4.5239 BFGS: 115 14:23:39 -20.213750 4.5175 BFGS: 116 14:23:39 -20.942041 4.4790 BFGS: 117 14:23:39 -21.637578 4.4101 BFGS: 118 14:23:39 -22.297901 4.3122 BFGS: 119 14:23:39 -22.921238 4.1863 BFGS: 120 14:23:39 -23.506314 4.0330 BFGS: 121 14:23:39 -24.052238 3.8526 BFGS: 122 14:23:39 -24.558440 3.6450 BFGS: 123 14:23:39 -25.024690 3.4101 BFGS: 124 14:23:39 -25.451084 3.1476 BFGS: 125 14:23:39 -25.838187 2.8569 BFGS: 126 14:23:39 -26.187170 2.5378 BFGS: 127 14:23:39 -26.499992 2.2636 BFGS: 128 14:23:39 -26.779694 2.3113 BFGS: 129 14:23:39 -27.030682 2.3170 BFGS: 130 14:23:39 -27.259173 2.2662 BFGS: 131 14:23:39 -27.473578 2.1357 BFGS: 132 14:23:39 -27.684752 1.8828 BFGS: 133 14:23:39 -27.906141 1.4041 BFGS: 134 14:23:39 -28.106463 0.7583 BFGS: 135 14:23:39 -28.211532 0.5485 BFGS: 136 14:23:39 -28.262579 0.1264 BFGS: 137 14:23:39 -28.265185 0.0126 BFGS: 138 14:23:39 -28.265223 0.0012 BFGS: 139 14:23:39 -28.265224 0.0001 BFGS: 140 14:23:39 -28.265224 0.0000 BFGS: 141 14:23:39 -28.265224 0.0000 BFGS: 142 14:23:39 -28.265224 0.0000 Minimization converged after 142 steps. Maximum force component: 4.6664270708626455e-09 eV/Angstrom Maximum stress component: 2.84602311217418e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.4004529 0.4004529 0.4004529] [0.0995471 0.5995471 0.9004529] [0.5995471 0.9004529 0.0995471] [0.9004529 0.0995471 0.5995471] [0.0995471 0.0995471 0.0995471] [0.4004529 0.9004529 0.5995471] [0.9004529 0.5995471 0.4004529] [0.5995471 0.4004529 0.9004529]] cellpar = Cell([5.650270239770281, 5.650270239770281, 5.650270239770281]) forces = [[ 4.66642707e-09 4.66642707e-09 4.66642707e-09] [-4.66642707e-09 -4.66642707e-09 4.66642707e-09] [-4.66642707e-09 4.66642707e-09 -4.66642707e-09] [ 4.66642707e-09 -4.66642707e-09 -4.66642707e-09] [ 4.40916266e-09 4.40916266e-09 4.40916266e-09] [-4.40916266e-09 -4.40916266e-09 4.40916266e-09] [-4.40916266e-09 4.40916266e-09 -4.40916266e-09] [ 4.40916266e-09 -4.40916266e-09 -4.40916266e-09]] stress = [2.84602311e-10 2.84602311e-10 2.84602311e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.533152958382341 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cP8_198_2a, while relaxed is A_cP8_205_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.