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 10:51:07 651.702791 469.328997 BFGS: 1 10:51:08 485.612667 357.022564 BFGS: 2 10:51:08 406.570813 304.473531 BFGS: 3 10:51:08 358.988427 272.860453 BFGS: 4 10:51:08 322.959899 248.827398 BFGS: 5 10:51:09 293.313987 228.925648 BFGS: 6 10:51:09 267.878907 211.718230 BFGS: 7 10:51:09 245.524226 196.464953 BFGS: 8 10:51:10 225.579674 182.732724 BFGS: 9 10:51:10 207.609834 170.244315 BFGS: 10 10:51:11 191.311251 158.809751 BFGS: 11 10:51:11 176.460026 148.291427 BFGS: 12 10:51:11 162.882915 138.584249 BFGS: 13 10:51:11 150.440202 129.604814 BFGS: 14 10:51:12 139.015560 121.284226 BFGS: 15 10:51:12 128.509343 113.563834 BFGS: 16 10:51:12 118.834218 106.392153 BFGS: 17 10:51:13 109.912468 99.723144 BFGS: 18 10:51:13 101.674062 93.515080 BFGS: 19 10:51:13 94.055418 87.729392 BFGS: 20 10:51:14 86.998436 82.330501 BFGS: 21 10:51:14 80.450042 77.285214 BFGS: 22 10:51:14 74.361841 72.562675 BFGS: 23 10:51:14 68.689797 68.134515 BFGS: 24 10:51:15 63.394042 63.974265 BFGS: 25 10:51:15 58.438678 60.057909 BFGS: 26 10:51:15 53.791593 56.363540 BFGS: 27 10:51:16 49.424248 52.871275 BFGS: 28 10:51:16 45.311429 49.563695 BFGS: 29 10:51:16 41.431001 46.425176 BFGS: 30 10:51:16 37.763614 43.442051 BFGS: 31 10:51:17 34.292409 40.602698 BFGS: 32 10:51:17 31.002739 37.896788 BFGS: 33 10:51:17 27.881881 35.315639 BFGS: 34 10:51:18 24.918796 32.851730 BFGS: 35 10:51:18 22.103918 30.498590 BFGS: 36 10:51:18 19.428988 28.250576 BFGS: 37 10:51:18 16.886940 26.102712 BFGS: 38 10:51:19 14.471848 24.050519 BFGS: 39 10:51:19 12.178897 22.089936 BFGS: 40 10:51:19 10.004414 20.217203 BFGS: 41 10:51:20 7.945914 18.428864 BFGS: 42 10:51:20 6.080848 16.791524 BFGS: 43 10:51:20 4.412160 15.308522 BFGS: 44 10:51:20 2.916234 13.959943 BFGS: 45 10:51:21 1.573334 12.729061 BFGS: 46 10:51:21 0.366912 11.601886 BFGS: 47 10:51:21 -0.717005 10.566709 BFGS: 48 10:51:22 -1.690305 9.613777 BFGS: 49 10:51:22 -2.563244 8.734857 BFGS: 50 10:51:22 -3.344747 7.922957 BFGS: 51 10:51:22 -4.042711 7.172079 BFGS: 52 10:51:23 -4.664227 6.476973 BFGS: 53 10:51:23 -5.215759 5.832978 BFGS: 54 10:51:23 -5.703306 5.235882 BFGS: 55 10:51:23 -6.132533 4.681814 BFGS: 56 10:51:24 -6.508921 4.167181 BFGS: 57 10:51:24 -6.837853 3.773760 BFGS: 58 10:51:24 -7.124866 3.452815 BFGS: 59 10:51:25 -7.375752 3.159641 BFGS: 60 10:51:25 -7.596825 2.890648 BFGS: 61 10:51:25 -7.795150 2.642105 BFGS: 62 10:51:26 -7.978737 2.409999 BFGS: 63 10:51:26 -8.156517 2.189859 BFGS: 64 10:51:26 -8.337943 1.976523 BFGS: 65 10:51:27 -8.532014 1.763849 BFGS: 66 10:51:27 -8.735029 1.556345 BFGS: 67 10:51:27 -8.916478 1.380870 BFGS: 68 10:51:27 -9.085458 1.222321 BFGS: 69 10:51:28 -9.245053 1.072521 BFGS: 70 10:51:28 -9.395829 0.926736 BFGS: 71 10:51:28 -9.537201 0.829468 BFGS: 72 10:51:29 -9.668036 0.770027 BFGS: 73 10:51:29 -9.786944 0.701516 BFGS: 74 10:51:29 -9.892430 0.624019 BFGS: 75 10:51:29 -9.982966 0.537310 BFGS: 76 10:51:30 -10.057022 0.440693 BFGS: 77 10:51:30 -10.113083 0.332595 BFGS: 78 10:51:30 -10.149728 0.314832 BFGS: 79 10:51:30 -10.165750 0.364973 BFGS: 80 10:51:31 -10.173318 0.346402 BFGS: 81 10:51:31 -10.190637 0.197304 BFGS: 82 10:51:31 -10.195426 0.031993 BFGS: 83 10:51:31 -10.195714 0.037815 BFGS: 84 10:51:32 -10.195777 0.033919 BFGS: 85 10:51:32 -10.195792 0.033363 BFGS: 86 10:51:32 -10.196016 0.028575 BFGS: 87 10:51:32 -10.196458 0.037730 BFGS: 88 10:51:33 -10.197891 0.080142 BFGS: 89 10:51:33 -10.199911 0.129625 BFGS: 90 10:51:33 -10.202581 0.185032 BFGS: 91 10:51:33 -10.205975 0.250029 BFGS: 92 10:51:34 -10.210074 0.327154 BFGS: 93 10:51:34 -10.214857 0.418535 BFGS: 94 10:51:34 -10.220227 0.526474 BFGS: 95 10:51:35 -10.231507 0.649959 BFGS: 96 10:51:35 -10.258584 0.790742 BFGS: 97 10:51:35 -10.311243 0.952968 BFGS: 98 10:51:35 -10.396985 1.132399 BFGS: 99 10:51:36 -10.525201 1.332211 BFGS: 100 10:51:36 -10.705266 1.554661 BFGS: 101 10:51:36 -10.945960 1.800288 BFGS: 102 10:51:36 -11.254787 2.067404 BFGS: 103 10:51:37 -11.637306 2.351944 BFGS: 104 10:51:37 -12.096532 2.647652 BFGS: 105 10:51:37 -12.632459 2.946550 BFGS: 106 10:51:37 -13.241746 3.239591 BFGS: 107 10:51:38 -13.917613 3.517463 BFGS: 108 10:51:38 -14.650035 3.771423 BFGS: 109 10:51:38 -15.426276 3.994076 BFGS: 110 10:51:38 -16.231754 4.179986 BFGS: 111 10:51:39 -17.051189 4.326026 BFGS: 112 10:51:39 -17.869698 4.431136 BFGS: 113 10:51:39 -18.673332 4.496009 BFGS: 114 10:51:39 -19.456071 4.523882 BFGS: 115 10:51:40 -20.213750 4.517505 BFGS: 116 10:51:40 -20.942041 4.478983 BFGS: 117 10:51:40 -21.637578 4.410083 BFGS: 118 10:51:41 -22.297901 4.312187 BFGS: 119 10:51:41 -22.921238 4.186290 BFGS: 120 10:51:41 -23.506314 4.032994 BFGS: 121 10:51:41 -24.052238 3.852572 BFGS: 122 10:51:42 -24.558440 3.645013 BFGS: 123 10:51:42 -25.024690 3.410146 BFGS: 124 10:51:42 -25.451084 3.147559 BFGS: 125 10:51:43 -25.838187 2.856897 BFGS: 126 10:51:43 -26.187170 2.537842 BFGS: 127 10:51:43 -26.499992 2.263589 BFGS: 128 10:51:43 -26.779694 2.311340 BFGS: 129 10:51:44 -27.030682 2.316954 BFGS: 130 10:51:44 -27.259173 2.266171 BFGS: 131 10:51:44 -27.473578 2.135694 BFGS: 132 10:51:44 -27.684752 1.882751 BFGS: 133 10:51:45 -27.906141 1.404091 BFGS: 134 10:51:45 -28.106463 0.758312 BFGS: 135 10:51:45 -28.211532 0.548514 BFGS: 136 10:51:46 -28.262579 0.126429 BFGS: 137 10:51:46 -28.265185 0.012599 BFGS: 138 10:51:46 -28.265223 0.001218 BFGS: 139 10:51:46 -28.265224 0.000088 BFGS: 140 10:51:47 -28.265224 0.000009 BFGS: 141 10:51:47 -28.265224 0.000001 BFGS: 142 10:51:47 -28.265224 0.000000 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.