element(s): ['N'] AFLOW prototype label: A_cI8_199_a Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8018', '0.66473467'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.16473467 0.16473467 0.16473467]] spacegroup = 199 cell = [[3.8018, 0, 0], [0, 3.8018, 0], [0, 0, 3.8018]] ========================================= Step Time Energy fmax BFGS: 0 16:32:10 862.539226 170.366349 BFGS: 1 16:32:10 783.589751 159.290778 BFGS: 2 16:32:10 725.690125 158.034506 BFGS: 3 16:32:10 673.309685 156.743759 BFGS: 4 16:32:10 621.087084 153.961913 BFGS: 5 16:32:10 567.116324 149.444632 BFGS: 6 16:32:10 510.397047 142.604913 BFGS: 7 16:32:10 450.500247 132.559311 BFGS: 8 16:32:10 388.144504 118.224376 BFGS: 9 16:32:10 331.229376 100.555418 BFGS: 10 16:32:10 283.963493 83.691988 BFGS: 11 16:32:10 245.559616 77.443965 BFGS: 12 16:32:10 215.183079 72.026134 BFGS: 13 16:32:10 194.272283 67.725239 BFGS: 14 16:32:10 180.682747 64.420456 BFGS: 15 16:32:10 170.824671 61.656071 BFGS: 16 16:32:11 163.052007 59.218871 BFGS: 17 16:32:11 156.557000 57.002220 BFGS: 18 16:32:11 150.905200 54.947559 BFGS: 19 16:32:11 145.844082 53.019897 BFGS: 20 16:32:11 141.217087 51.196712 BFGS: 21 16:32:11 136.921963 49.462836 BFGS: 22 16:32:11 132.888930 47.807507 BFGS: 23 16:32:11 129.068552 46.222431 BFGS: 24 16:32:11 125.424774 44.701506 BFGS: 25 16:32:11 121.930576 45.431462 BFGS: 26 16:32:11 118.565278 46.951646 BFGS: 27 16:32:11 115.312658 48.229022 BFGS: 28 16:32:11 112.159853 49.291354 BFGS: 29 16:32:11 109.096489 50.161696 BFGS: 30 16:32:11 106.114033 50.859872 BFGS: 31 16:32:11 103.205432 51.403010 BFGS: 32 16:32:11 100.364768 51.805863 BFGS: 33 16:32:11 97.587015 52.081551 BFGS: 34 16:32:11 94.867873 52.241482 BFGS: 35 16:32:11 92.203635 52.295904 BFGS: 36 16:32:11 89.591121 52.253930 BFGS: 37 16:32:11 87.027431 52.123719 BFGS: 38 16:32:11 84.510137 51.912708 BFGS: 39 16:32:11 82.037067 51.627703 BFGS: 40 16:32:11 79.606307 51.274944 BFGS: 41 16:32:11 77.216176 50.860174 BFGS: 42 16:32:11 74.865200 50.388794 BFGS: 43 16:32:11 72.552099 49.865801 BFGS: 44 16:32:11 70.275766 49.295913 BFGS: 45 16:32:12 68.035262 48.683606 BFGS: 46 16:32:12 65.829802 48.033063 BFGS: 47 16:32:12 63.658773 47.348350 BFGS: 48 16:32:12 61.521625 46.633218 BFGS: 49 16:32:12 59.418018 45.891321 BFGS: 50 16:32:12 57.347706 45.126128 BFGS: 51 16:32:12 55.310557 44.340920 BFGS: 52 16:32:12 53.306548 43.538831 BFGS: 53 16:32:12 51.335746 42.722843 BFGS: 54 16:32:12 49.398310 41.895761 BFGS: 55 16:32:12 47.494470 41.060231 BFGS: 56 16:32:12 45.624520 40.218774 BFGS: 57 16:32:12 43.788807 39.373682 BFGS: 58 16:32:12 41.987713 38.527206 BFGS: 59 16:32:12 40.221653 37.681329 BFGS: 60 16:32:12 38.491052 36.837925 BFGS: 61 16:32:12 36.796340 35.998724 BFGS: 62 16:32:12 35.137936 35.165283 BFGS: 63 16:32:12 33.516241 34.339041 BFGS: 64 16:32:12 31.931632 33.521308 BFGS: 65 16:32:12 30.384437 32.713145 BFGS: 66 16:32:12 28.874909 31.915646 BFGS: 67 16:32:12 27.403295 31.129669 BFGS: 68 16:32:12 25.969757 30.356002 BFGS: 69 16:32:12 24.574393 29.595312 BFGS: 70 16:32:12 23.217228 28.848141 BFGS: 71 16:32:12 21.898214 28.114968 BFGS: 72 16:32:12 20.617229 27.396153 BFGS: 73 16:32:12 19.374075 26.691974 BFGS: 74 16:32:12 18.168482 26.002664 BFGS: 75 16:32:13 17.000106 25.328332 BFGS: 76 16:32:13 15.868534 24.669054 BFGS: 77 16:32:13 14.773286 24.024840 BFGS: 78 16:32:13 13.713821 23.395685 BFGS: 79 16:32:13 12.689539 22.781424 BFGS: 80 16:32:13 11.699789 22.181953 BFGS: 81 16:32:13 10.743872 21.597091 BFGS: 82 16:32:13 9.821050 21.026593 BFGS: 83 16:32:13 8.930548 20.470225 BFGS: 84 16:32:13 8.071563 19.927709 BFGS: 85 16:32:13 7.243270 19.398715 BFGS: 86 16:32:13 6.444827 18.882923 BFGS: 87 16:32:13 5.675381 18.379976 BFGS: 88 16:32:13 4.934075 17.889493 BFGS: 89 16:32:13 4.220049 17.411118 BFGS: 90 16:32:13 3.532454 16.944409 BFGS: 91 16:32:13 2.870445 16.488996 BFGS: 92 16:32:13 2.233196 16.044446 BFGS: 93 16:32:13 1.619897 15.610365 BFGS: 94 16:32:13 1.029761 15.186319 BFGS: 95 16:32:13 0.462023 14.771894 BFGS: 96 16:32:13 -0.084052 14.366685 BFGS: 97 16:32:13 -0.609171 13.970286 BFGS: 98 16:32:13 -1.114012 13.582291 BFGS: 99 16:32:13 -1.599189 13.202321 BFGS: 100 16:32:13 -2.065378 12.830000 BFGS: 101 16:32:13 -2.513123 12.464965 BFGS: 102 16:32:13 -2.942971 12.106869 BFGS: 103 16:32:13 -3.355436 11.755386 BFGS: 104 16:32:14 -3.751000 11.410198 BFGS: 105 16:32:14 -4.130116 11.071016 BFGS: 106 16:32:14 -4.493206 10.737562 BFGS: 107 16:32:14 -4.840665 10.409582 BFGS: 108 16:32:14 -5.172860 10.086839 BFGS: 109 16:32:14 -5.490134 9.769116 BFGS: 110 16:32:14 -5.792808 9.456222 BFGS: 111 16:32:14 -6.081178 9.147968 BFGS: 112 16:32:14 -6.355526 8.844202 BFGS: 113 16:32:14 -6.616111 8.544778 BFGS: 114 16:32:14 -6.863180 8.249568 BFGS: 115 16:32:14 -7.096965 7.958464 BFGS: 116 16:32:14 -7.317685 7.671362 BFGS: 117 16:32:14 -7.525548 7.388183 BFGS: 118 16:32:14 -7.720754 7.108849 BFGS: 119 16:32:14 -7.903495 6.833303 BFGS: 120 16:32:14 -8.073956 6.561484 BFGS: 121 16:32:14 -8.232317 6.293346 BFGS: 122 16:32:14 -8.378752 6.028848 BFGS: 123 16:32:14 -8.513433 5.767951 BFGS: 124 16:32:14 -8.636531 5.510633 BFGS: 125 16:32:14 -8.748213 5.256851 BFGS: 126 16:32:14 -8.848644 5.006581 BFGS: 127 16:32:14 -8.937993 4.759808 BFGS: 128 16:32:14 -9.016428 4.516489 BFGS: 129 16:32:14 -9.084119 4.276605 BFGS: 130 16:32:14 -9.141241 4.040125 BFGS: 131 16:32:14 -9.187982 3.807010 BFGS: 132 16:32:14 -9.224546 3.577220 BFGS: 133 16:32:14 -9.251175 3.350689 BFGS: 134 16:32:15 -9.268207 3.127302 BFGS: 135 16:32:15 -9.276307 2.906780 BFGS: 136 16:32:15 -9.278130 2.853641 BFGS: 137 16:32:15 -9.281584 2.742061 BFGS: 138 16:32:15 -9.285092 2.678569 BFGS: 139 16:32:15 -9.299709 2.521884 BFGS: 140 16:32:15 -9.333159 2.326577 BFGS: 141 16:32:15 -9.427059 2.048864 BFGS: 142 16:32:15 -9.713923 1.657012 BFGS: 143 16:32:15 -10.367980 1.253710 BFGS: 144 16:32:15 -10.858221 1.414574 BFGS: 145 16:32:15 -11.219036 1.475353 BFGS: 146 16:32:15 -11.518945 1.492644 BFGS: 147 16:32:15 -11.782150 1.486870 BFGS: 148 16:32:15 -12.021304 1.467964 BFGS: 149 16:32:15 -12.244021 1.441263 BFGS: 150 16:32:15 -12.455109 1.409743 BFGS: 151 16:32:15 -12.657645 1.375073 BFGS: 152 16:32:15 -12.853571 1.338178 BFGS: 153 16:32:15 -13.044061 1.299556 BFGS: 154 16:32:15 -13.229756 1.259452 BFGS: 155 16:32:15 -13.410918 1.217968 BFGS: 156 16:32:15 -13.587531 1.175129 BFGS: 157 16:32:15 -13.759383 1.130916 BFGS: 158 16:32:15 -13.926124 1.085302 BFGS: 159 16:32:15 -14.087313 1.038256 BFGS: 160 16:32:15 -14.242463 0.989764 BFGS: 161 16:32:15 -14.391074 0.939826 BFGS: 162 16:32:15 -14.532656 0.888461 BFGS: 163 16:32:15 -14.666752 0.835709 BFGS: 164 16:32:16 -14.792945 0.781626 BFGS: 165 16:32:16 -14.910865 0.726284 BFGS: 166 16:32:16 -15.020192 0.669765 BFGS: 167 16:32:16 -15.120653 0.612163 BFGS: 168 16:32:16 -15.212018 0.553579 BFGS: 169 16:32:16 -15.294098 0.494122 BFGS: 170 16:32:16 -15.366741 0.433900 BFGS: 171 16:32:16 -15.429826 0.373025 BFGS: 172 16:32:16 -15.483263 0.311610 BFGS: 173 16:32:16 -15.526990 0.249769 BFGS: 174 16:32:16 -15.560970 0.187611 BFGS: 175 16:32:16 -15.585191 0.125242 BFGS: 176 16:32:16 -15.599667 0.062768 BFGS: 177 16:32:16 -15.604451 0.011024 BFGS: 178 16:32:16 -15.604457 0.007551 BFGS: 179 16:32:16 -15.604462 0.000001 BFGS: 180 16:32:16 -15.604462 0.000000 Minimization converged after 180 steps. Maximum force component: 2.533274301471332e-10 eV/Angstrom Maximum stress component: 5.103744083382113e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.25 0.25 0.25] [0.25 0.75 0.75] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.75 0.75 0.75] [0.75 0.25 0.25] [0.25 0.25 0.75] [0.25 0.75 0.25]] cellpar = Cell([6.284305902367277, 6.284305902367277, 6.284305902367277]) forces = [[-2.5332743e-10 -2.5332743e-10 -2.5332743e-10] [ 2.5332743e-10 2.5332743e-10 -2.5332743e-10] [ 2.5332743e-10 -2.5332743e-10 2.5332743e-10] [-2.5332743e-10 2.5332743e-10 2.5332743e-10] [-2.5332743e-10 -2.5332743e-10 -2.5332743e-10] [ 2.5332743e-10 2.5332743e-10 -2.5332743e-10] [ 2.5332743e-10 -2.5332743e-10 2.5332743e-10] [-2.5332743e-10 2.5332743e-10 2.5332743e-10]] stress = [-5.10374408e-12 -5.10374408e-12 -5.10374408e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.950557784984513 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI8_199_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.