element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 15:51:18 -135.301050 10.4688 BFGS: 1 15:51:18 -148.036983 7.8873 BFGS: 2 15:51:18 -150.937500 8.8468 BFGS: 3 15:51:18 -152.217037 4.0146 BFGS: 4 15:51:18 -153.192274 4.7117 BFGS: 5 15:51:18 -154.004532 3.8315 BFGS: 6 15:51:18 -156.459044 18.4776 BFGS: 7 15:51:18 -159.221097 27.2166 BFGS: 8 15:51:18 -166.387641 13.5295 BFGS: 9 15:51:18 -167.079532 7.9407 BFGS: 10 15:51:18 -167.735654 8.2040 BFGS: 11 15:51:18 -168.417176 8.5347 BFGS: 12 15:51:18 -169.399500 8.9145 BFGS: 13 15:51:18 -171.015670 7.1857 BFGS: 14 15:51:18 -173.039729 9.6230 BFGS: 15 15:51:18 -175.079197 11.2776 BFGS: 16 15:51:18 -176.578460 10.0125 BFGS: 17 15:51:18 -177.385150 6.5890 BFGS: 18 15:51:18 -178.005163 3.7847 BFGS: 19 15:51:18 -178.715856 3.0709 BFGS: 20 15:51:18 -179.158900 2.7040 BFGS: 21 15:51:18 -179.449478 2.4819 BFGS: 22 15:51:18 -179.656446 2.4950 BFGS: 23 15:51:19 -179.820972 2.5984 BFGS: 24 15:51:19 -179.965683 2.6847 BFGS: 25 15:51:19 -180.102125 2.7538 BFGS: 26 15:51:19 -180.235899 2.8099 BFGS: 27 15:51:19 -180.369632 2.8559 BFGS: 28 15:51:19 -180.504515 3.0941 BFGS: 29 15:51:19 -180.641042 3.3106 BFGS: 30 15:51:19 -180.779370 3.4994 BFGS: 31 15:51:19 -180.919493 3.6656 BFGS: 32 15:51:19 -181.061328 3.8128 BFGS: 33 15:51:19 -181.204755 3.9437 BFGS: 34 15:51:19 -181.349644 4.0607 BFGS: 35 15:51:19 -181.495859 4.1654 BFGS: 36 15:51:19 -181.643271 4.2593 BFGS: 37 15:51:19 -181.791753 4.3434 BFGS: 38 15:51:19 -181.941185 4.4189 BFGS: 39 15:51:19 -182.091455 4.4864 BFGS: 40 15:51:19 -182.242453 4.5467 BFGS: 41 15:51:19 -182.394079 4.6004 BFGS: 42 15:51:19 -182.546236 4.6480 BFGS: 43 15:51:19 -182.698833 4.6899 BFGS: 44 15:51:19 -182.851783 4.7266 BFGS: 45 15:51:19 -183.005002 4.7584 BFGS: 46 15:51:19 -183.158413 4.7857 BFGS: 47 15:51:19 -183.311939 4.8087 BFGS: 48 15:51:19 -183.465509 4.8277 BFGS: 49 15:51:19 -183.619055 4.8431 BFGS: 50 15:51:19 -183.772511 4.8549 BFGS: 51 15:51:19 -183.925816 4.8635 BFGS: 52 15:51:19 -184.078910 4.8690 BFGS: 53 15:51:19 -184.231737 4.8716 BFGS: 54 15:51:19 -184.384244 4.8714 BFGS: 55 15:51:19 -184.536379 4.8687 BFGS: 56 15:51:19 -184.688095 4.8636 BFGS: 57 15:51:19 -184.839346 4.8563 BFGS: 58 15:51:19 -184.990088 4.8468 BFGS: 59 15:51:19 -185.140281 4.8353 BFGS: 60 15:51:19 -185.289887 4.8219 BFGS: 61 15:51:19 -185.438869 4.8067 BFGS: 62 15:51:19 -185.587193 4.7899 BFGS: 63 15:51:19 -185.734827 4.7715 BFGS: 64 15:51:19 -185.881741 4.7516 BFGS: 65 15:51:19 -186.027908 4.7304 BFGS: 66 15:51:19 -186.173301 4.7078 BFGS: 67 15:51:19 -186.317896 4.6840 BFGS: 68 15:51:19 -186.461671 4.6591 BFGS: 69 15:51:19 -186.604605 4.6331 BFGS: 70 15:51:19 -186.746679 4.6061 BFGS: 71 15:51:19 -186.887875 4.5781 BFGS: 72 15:51:19 -187.028177 4.5493 BFGS: 73 15:51:19 -187.167571 4.5196 BFGS: 74 15:51:19 -187.306042 4.4892 BFGS: 75 15:51:19 -187.443580 4.4580 BFGS: 76 15:51:19 -187.580172 4.4262 BFGS: 77 15:51:19 -187.715810 4.3938 BFGS: 78 15:51:19 -187.850484 4.3608 BFGS: 79 15:51:19 -187.984188 4.3272 BFGS: 80 15:51:19 -188.116919 4.2931 BFGS: 81 15:51:19 -188.249420 4.2538 BFGS: 82 15:51:19 -188.387644 4.2133 BFGS: 83 15:51:20 -188.560990 4.1615 BFGS: 84 15:51:20 -188.833789 4.1185 BFGS: 85 15:51:20 -189.375040 5.3649 BFGS: 86 15:51:20 -190.793170 9.8178 BFGS: 87 15:51:20 -194.771307 18.7249 BFGS: 88 15:51:20 -198.918083 15.3673 BFGS: 89 15:51:20 -200.888512 13.3291 BFGS: 90 15:51:20 -203.160808 11.7499 BFGS: 91 15:51:20 -204.695633 8.2583 BFGS: 92 15:51:20 -205.956075 6.0566 BFGS: 93 15:51:20 -206.612917 2.5268 BFGS: 94 15:51:20 -206.721361 6.0120 BFGS: 95 15:51:20 -206.826586 5.0438 BFGS: 96 15:51:20 -207.012854 2.4950 BFGS: 97 15:51:20 -207.161779 1.9069 BFGS: 98 15:51:20 -207.281635 1.7547 BFGS: 99 15:51:20 -207.375167 2.4109 BFGS: 100 15:51:20 -207.444064 2.3623 BFGS: 101 15:51:20 -207.521079 2.1976 BFGS: 102 15:51:20 -207.607701 2.1017 BFGS: 103 15:51:20 -207.705027 2.1050 BFGS: 104 15:51:20 -207.810788 2.1597 BFGS: 105 15:51:20 -207.923045 2.2326 BFGS: 106 15:51:20 -208.040290 2.3074 BFGS: 107 15:51:20 -208.161454 2.3771 BFGS: 108 15:51:20 -208.284919 2.4543 BFGS: 109 15:51:20 -208.410175 2.5553 BFGS: 110 15:51:20 -208.536719 2.6399 BFGS: 111 15:51:20 -208.664373 2.7113 BFGS: 112 15:51:20 -208.792971 2.7718 BFGS: 113 15:51:20 -208.922364 2.8230 BFGS: 114 15:51:21 -209.052429 2.8662 BFGS: 115 15:51:21 -209.183059 2.9024 BFGS: 116 15:51:21 -209.314168 2.9326 BFGS: 117 15:51:21 -209.445680 2.9572 BFGS: 118 15:51:21 -209.577535 2.9769 BFGS: 119 15:51:21 -209.709684 2.9922 BFGS: 120 15:51:21 -209.842089 3.0035 BFGS: 121 15:51:21 -209.974726 3.0110 BFGS: 122 15:51:21 -210.107584 3.0151 BFGS: 123 15:51:21 -210.240666 3.0161 BFGS: 124 15:51:21 -210.373990 3.0142 BFGS: 125 15:51:21 -210.507592 3.0096 BFGS: 126 15:51:21 -210.641523 3.0028 BFGS: 127 15:51:21 -210.775850 2.9940 BFGS: 128 15:51:21 -210.910651 2.9838 BFGS: 129 15:51:21 -211.046016 2.9728 BFGS: 130 15:51:22 -211.182036 2.9619 BFGS: 131 15:51:22 -211.318792 2.9520 BFGS: 132 15:51:22 -211.456329 2.9447 BFGS: 133 15:51:22 -211.594611 2.9418 BFGS: 134 15:51:22 -211.733646 2.9459 BFGS: 135 15:51:22 -211.871630 2.9481 BFGS: 136 15:51:22 -212.004725 2.9348 BFGS: 137 15:51:22 -212.135365 2.9161 BFGS: 138 15:51:22 -212.264469 2.8957 BFGS: 139 15:51:22 -212.392429 2.8751 BFGS: 140 15:51:22 -212.519426 2.8548 BFGS: 141 15:51:22 -212.645550 2.8352 BFGS: 142 15:51:22 -212.770851 2.8162 BFGS: 143 15:51:22 -212.895361 2.7978 BFGS: 144 15:51:22 -213.019103 2.7800 BFGS: 145 15:51:23 -213.142095 2.7627 BFGS: 146 15:51:23 -213.264353 2.7459 BFGS: 147 15:51:23 -213.385889 2.7295 BFGS: 148 15:51:23 -213.506716 2.7134 BFGS: 149 15:51:23 -213.626843 2.6978 BFGS: 150 15:51:23 -213.746281 2.6824 BFGS: 151 15:51:23 -213.865038 2.6674 BFGS: 152 15:51:23 -213.983122 2.6526 BFGS: 153 15:51:23 -214.100540 2.6380 BFGS: 154 15:51:23 -214.217299 2.6237 BFGS: 155 15:51:23 -214.333406 2.6095 BFGS: 156 15:51:23 -214.336775 5.7178 BFGS: 157 15:51:23 -214.665534 3.1592 BFGS: 158 15:51:23 -214.830575 3.3933 BFGS: 159 15:51:23 -214.964651 3.0308 BFGS: 160 15:51:23 -215.062651 3.5727 BFGS: 161 15:51:23 -215.151230 2.2221 BFGS: 162 15:51:24 -215.182061 1.5834 BFGS: 163 15:51:24 -215.190701 1.4957 BFGS: 164 15:51:24 -215.199905 1.5255 BFGS: 165 15:51:24 -215.207055 1.5304 BFGS: 166 15:51:24 -215.241986 1.5345 BFGS: 167 15:51:24 -213.621521 19.0153 BFGS: 168 15:51:24 -215.257337 1.6522 BFGS: 169 15:51:24 -215.266648 1.6628 BFGS: 170 15:51:24 -215.292860 1.7075 BFGS: 171 15:51:24 -215.301071 2.1167 BFGS: 172 15:51:24 -215.305481 1.7156 BFGS: 173 15:51:24 -215.301336 2.7602 BFGS: 174 15:51:24 -215.308914 2.0462 BFGS: 175 15:51:24 -215.309236 2.0464 BFGS: 176 15:51:24 -215.344011 2.0521 BFGS: 177 15:51:25 -215.402349 2.0525 BFGS: 178 15:51:25 -215.516228 2.0371 BFGS: 179 15:51:25 -215.632164 2.0138 BFGS: 180 15:51:25 -215.753353 1.9881 BFGS: 181 15:51:25 -215.878861 1.9608 BFGS: 182 15:51:25 -216.008011 1.9665 BFGS: 183 15:51:25 -216.141816 2.0689 BFGS: 184 15:51:25 -216.299232 2.1020 BFGS: 185 15:51:25 -216.500034 2.0687 BFGS: 186 15:51:25 -216.757739 2.6086 BFGS: 187 15:51:25 -217.094133 3.4181 BFGS: 188 15:51:25 -217.546570 4.5755 BFGS: 189 15:51:25 -218.180523 6.2006 BFGS: 190 15:51:25 -219.117291 8.4657 BFGS: 191 15:51:26 -220.576104 11.5509 BFGS: 192 15:51:26 -222.886624 15.3351 BFGS: 193 15:51:26 -226.213274 18.2964 BFGS: 194 15:51:26 -229.536388 15.9598 BFGS: 195 15:51:26 -230.985466 7.9321 BFGS: 196 15:51:26 -231.794740 4.4381 BFGS: 197 15:51:26 -232.370162 7.6107 BFGS: 198 15:51:26 -232.905439 6.5459 BFGS: 199 15:51:26 -233.360650 5.3417 BFGS: 200 15:51:26 -233.724097 4.0568 BFGS: 201 15:51:26 -233.989908 2.8143 BFGS: 202 15:51:27 -234.159862 1.5851 BFGS: 203 15:51:27 -234.235367 0.4002 BFGS: 204 15:51:27 -234.239967 0.0300 BFGS: 205 15:51:27 -234.239997 0.0063 BFGS: 206 15:51:27 -234.240000 0.0010 BFGS: 207 15:51:27 -234.240000 0.0001 BFGS: 208 15:51:27 -234.240000 0.0000 BFGS: 209 15:51:27 -234.240000 0.0000 BFGS: 210 15:51:28 -234.240000 0.0000 Minimization converged after 210 steps. Maximum force component: 2.510140243809171e-10 eV/Angstrom Maximum stress component: 7.287931453591023e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.19819672e-32 1.92107849e-32 3.89276946e-02] [1.00000000e+00 0.00000000e+00 4.61072305e-01] [6.66666667e-01 3.33333333e-01 3.72261028e-01] [6.66666667e-01 3.33333333e-01 7.94405639e-01] [3.33333333e-01 6.66666667e-01 7.05594361e-01] [3.33333333e-01 6.66666667e-01 1.27738972e-01] [0.00000000e+00 1.01119085e-16 9.61072305e-01] [3.88342398e-17 1.01119085e-16 5.38927695e-01] [6.66666667e-01 3.33333333e-01 2.94405639e-01] [6.66666667e-01 3.33333333e-01 8.72261028e-01] [3.33333333e-01 6.66666667e-01 6.27738972e-01] [3.33333333e-01 6.66666667e-01 2.05594361e-01] [9.60690823e-01 7.16944970e-01 2.77373543e-01] [2.83055030e-01 2.43745853e-01 2.77373543e-01] [7.56254147e-01 3.93091770e-02 2.77373543e-01] [7.16944970e-01 9.60690823e-01 2.22626457e-01] [2.43745853e-01 2.83055030e-01 2.22626457e-01] [3.93091770e-02 7.56254147e-01 2.22626457e-01] [6.27357490e-01 5.02783031e-02 6.10706877e-01] [9.49721697e-01 5.77079187e-01 6.10706877e-01] [4.22920813e-01 3.72642510e-01 6.10706877e-01] [3.83611636e-01 2.94024156e-01 5.55959790e-01] [9.10412520e-01 6.16388364e-01 5.55959790e-01] [7.05975844e-01 8.95874801e-02 5.55959790e-01] [2.94024156e-01 3.83611636e-01 9.44040210e-01] [6.16388364e-01 9.10412520e-01 9.44040210e-01] [8.95874801e-02 7.05975844e-01 9.44040210e-01] [5.02783031e-02 6.27357490e-01 8.89293123e-01] [5.77079187e-01 9.49721697e-01 8.89293123e-01] [3.72642510e-01 4.22920813e-01 8.89293123e-01] [3.93091770e-02 2.83055030e-01 7.22626457e-01] [7.16944970e-01 7.56254147e-01 7.22626457e-01] [2.43745853e-01 9.60690823e-01 7.22626457e-01] [2.83055030e-01 3.93091770e-02 7.77373543e-01] [7.56254147e-01 7.16944970e-01 7.77373543e-01] [9.60690823e-01 2.43745853e-01 7.77373543e-01] [7.05975844e-01 6.16388364e-01 5.59597902e-02] [3.83611636e-01 8.95874801e-02 5.59597902e-02] [9.10412520e-01 2.94024156e-01 5.59597902e-02] [9.49721697e-01 3.72642510e-01 1.10706877e-01] [4.22920813e-01 5.02783031e-02 1.10706877e-01] [6.27357490e-01 5.77079187e-01 1.10706877e-01] [3.72642510e-01 9.49721697e-01 3.89293123e-01] [5.02783031e-02 4.22920813e-01 3.89293123e-01] [5.77079187e-01 6.27357490e-01 3.89293123e-01] [6.16388364e-01 7.05975844e-01 4.44040210e-01] [8.95874801e-02 3.83611636e-01 4.44040210e-01] [2.94024156e-01 9.10412520e-01 4.44040210e-01]] cellpar = Cell([[11.487069994829298, -2.2092671299381674e-17, 1.1939566198660153e-32], [-5.743534997414649, 9.948094430572155, -2.0132412007623268e-32], [2.0422439979314056e-32, 5.994771205407844e-31, 14.128758578108352]]) forces = [[-3.62828682e-43 -1.06504166e-41 -2.51014024e-10] [-1.01076607e-42 1.06504166e-41 2.51014024e-10] [-3.62828682e-43 -1.06504166e-41 -2.51014024e-10] [-1.12523230e-42 1.06504166e-41 2.51014024e-10] [-3.62828682e-43 -1.06504166e-41 -2.51014024e-10] [ 7.06227370e-43 1.06504166e-41 2.51014024e-10] [ 3.62828682e-43 1.06504166e-41 2.51014024e-10] [ 1.01076607e-42 -1.06504166e-41 -2.51014024e-10] [ 3.62828682e-43 1.06504166e-41 2.51014024e-10] [ 1.12523230e-42 -1.06504166e-41 -2.51014024e-10] [ 3.62828682e-43 1.06504166e-41 2.51014024e-10] [-7.06227370e-43 -1.06504166e-41 -2.51014024e-10] [-1.44771051e-10 -8.35836051e-11 1.65330268e-10] [ 1.44771051e-10 -8.35836051e-11 1.65330268e-10] [ 3.07396164e-26 1.67167210e-10 1.65330268e-10] [-3.07396164e-26 -1.67167210e-10 -1.65330268e-10] [-1.44771051e-10 8.35836051e-11 -1.65330268e-10] [ 1.44771051e-10 8.35836051e-11 -1.65330268e-10] [-1.44771051e-10 -8.35836051e-11 1.65330268e-10] [ 1.44771051e-10 -8.35836051e-11 1.65330268e-10] [ 1.21812539e-26 1.67167210e-10 1.65330268e-10] [-1.21812539e-26 -1.67167210e-10 -1.65330268e-10] [-1.44771051e-10 8.35836051e-11 -1.65330268e-10] [ 1.44771051e-10 8.35836051e-11 -1.65330268e-10] [-1.44771051e-10 -8.35836051e-11 1.65330268e-10] [ 1.44771051e-10 -8.35836051e-11 1.65330268e-10] [-3.78601681e-26 1.67167210e-10 1.65330268e-10] [ 3.78601681e-26 -1.67167210e-10 -1.65330268e-10] [-1.44771051e-10 8.35836051e-11 -1.65330268e-10] [ 1.44771051e-10 8.35836051e-11 -1.65330268e-10] [ 1.44771051e-10 8.35836051e-11 -1.65330268e-10] [-1.44771051e-10 8.35836051e-11 -1.65330268e-10] [ 6.37710854e-27 -1.67167210e-10 -1.65330268e-10] [-6.37710854e-27 1.67167210e-10 1.65330268e-10] [ 1.44771051e-10 -8.35836051e-11 1.65330268e-10] [-1.44771051e-10 -8.35836051e-11 1.65330268e-10] [ 1.44771051e-10 8.35836051e-11 -1.65330268e-10] [-1.44771051e-10 8.35836051e-11 -1.65330268e-10] [-5.65890106e-26 -1.67167210e-10 -1.65330268e-10] [ 5.65890106e-26 1.67167210e-10 1.65330268e-10] [ 1.44771051e-10 -8.35836051e-11 1.65330268e-10] [-1.44771051e-10 -8.35836051e-11 1.65330268e-10] [ 1.44771051e-10 8.35836051e-11 -1.65330268e-10] [-1.44771051e-10 8.35836051e-11 -1.65330268e-10] [ 7.43443122e-28 -1.67167210e-10 -1.65330268e-10] [-7.43443122e-28 1.67167210e-10 1.65330268e-10] [ 1.44771051e-10 -8.35836051e-11 1.65330268e-10] [-1.44771051e-10 -8.35836051e-11 1.65330268e-10]] stress = [-7.28793145e-13 -7.28793145e-13 -3.99630346e-13 -6.57485671e-45 -1.13235305e-44 3.37083476e-29] energy per atom = -4.879999999999996 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 15:51:31 -106.378186 7.3532 BFGS: 1 15:51:32 -112.404051 11.5812 BFGS: 2 15:51:32 -113.217004 5.8581 BFGS: 3 15:51:32 -114.700362 5.6228 BFGS: 4 15:51:32 -115.738240 5.5129 BFGS: 5 15:51:32 -116.594635 5.4107 BFGS: 6 15:51:32 -117.401883 5.3377 BFGS: 7 15:51:32 -118.183510 5.2746 BFGS: 8 15:51:33 -118.952711 5.2189 BFGS: 9 15:51:33 -119.714065 5.1679 BFGS: 10 15:51:33 -120.470034 5.1204 BFGS: 11 15:51:33 -121.221906 5.0756 BFGS: 12 15:51:33 -121.970431 5.0328 BFGS: 13 15:51:33 -122.716063 4.9916 BFGS: 14 15:51:33 -123.472125 4.8265 BFGS: 15 15:51:33 -124.227483 4.9986 BFGS: 16 15:51:33 -124.931403 5.1942 BFGS: 17 15:51:34 -125.630169 5.3980 BFGS: 18 15:51:34 -126.328314 5.6286 BFGS: 19 15:51:34 -127.027554 5.8964 BFGS: 20 15:51:34 -127.728699 6.2056 BFGS: 21 15:51:34 -128.432415 6.9376 BFGS: 22 15:51:34 -129.139324 7.9991 BFGS: 23 15:51:34 -129.849960 9.1681 BFGS: 24 15:51:34 -130.564698 10.4384 BFGS: 25 15:51:34 -131.283869 11.8015 BFGS: 26 15:51:34 -132.017000 13.2873 BFGS: 27 15:51:34 -132.850771 14.9626 BFGS: 28 15:51:34 -133.728901 18.1189 BFGS: 29 15:51:34 -134.562775 21.0277 BFGS: 30 15:51:35 -135.364832 23.5309 BFGS: 31 15:51:35 -136.187427 26.1599 BFGS: 32 15:51:35 -137.296949 32.3488 BFGS: 33 15:51:35 -139.540220 30.1808 BFGS: 34 15:51:35 -142.288558 30.0741 BFGS: 35 15:51:35 -144.281914 29.8777 BFGS: 36 15:51:35 -145.568816 30.8766 BFGS: 37 15:51:35 -146.625012 26.0393 BFGS: 38 15:51:35 -147.376145 22.6777 BFGS: 39 15:51:35 -148.143076 18.9170 BFGS: 40 15:51:35 -149.392999 15.6976 BFGS: 41 15:51:35 -152.259015 14.8728 BFGS: 42 15:51:35 -158.494841 21.6086 BFGS: 43 15:51:35 -162.557278 10.0516 BFGS: 44 15:51:35 -163.271965 12.6756 BFGS: 45 15:51:35 -163.454024 7.9715 BFGS: 46 15:51:35 -163.532831 7.9318 BFGS: 47 15:51:35 -163.954608 7.3823 BFGS: 48 15:51:36 -164.440219 7.0032 BFGS: 49 15:51:36 -164.812239 7.6728 BFGS: 50 15:51:36 -165.148257 8.0300 BFGS: 51 15:51:36 -165.502939 8.3407 BFGS: 52 15:51:36 -165.840878 10.4975 BFGS: 53 15:51:36 -166.180855 12.9916 BFGS: 54 15:51:36 -166.549280 15.7130 BFGS: 55 15:51:36 -166.966618 18.4970 BFGS: 56 15:51:36 -167.442663 21.1900 BFGS: 57 15:51:36 -167.973886 23.6093 BFGS: 58 15:51:36 -168.542385 25.5683 BFGS: 59 15:51:36 -169.118845 26.9242 BFGS: 60 15:51:36 -169.681979 27.6533 BFGS: 61 15:51:36 -170.223748 27.7972 BFGS: 62 15:51:36 -170.569996 25.2798 BFGS: 63 15:51:36 -171.316194 25.7103 BFGS: 64 15:51:36 -172.577158 25.2905 BFGS: 65 15:51:37 -174.037929 24.2949 BFGS: 66 15:51:37 -175.524171 21.2992 BFGS: 67 15:51:37 -176.995129 14.5945 BFGS: 68 15:51:37 -177.692043 8.6227 BFGS: 69 15:51:37 -178.066229 4.8245 BFGS: 70 15:51:37 -178.508072 8.6766 BFGS: 71 15:51:37 -178.879013 7.8456 BFGS: 72 15:51:37 -179.198352 8.0365 BFGS: 73 15:51:37 -179.483097 7.9912 BFGS: 74 15:51:37 -179.737100 7.8376 BFGS: 75 15:51:37 -179.957432 7.5806 BFGS: 76 15:51:37 -180.134249 7.2278 BFGS: 77 15:51:37 -180.248906 6.7670 BFGS: 78 15:51:37 -180.278579 6.4547 BFGS: 79 15:51:37 -180.296364 6.3003 BFGS: 80 15:51:37 -180.314915 6.2241 BFGS: 81 15:51:37 -180.329151 6.2400 BFGS: 82 15:51:38 -180.358453 6.3317 BFGS: 83 15:51:38 -180.426959 6.4846 BFGS: 84 15:51:38 -180.490827 6.5570 BFGS: 85 15:51:38 -180.554948 6.5938 BFGS: 86 15:51:38 -180.620159 6.6145 BFGS: 87 15:51:38 -180.686284 6.6264 BFGS: 88 15:51:38 -180.753095 6.6330 BFGS: 89 15:51:38 -180.820406 6.6365 BFGS: 90 15:51:38 -180.888071 6.6379 BFGS: 91 15:51:38 -180.955971 6.6380 BFGS: 92 15:51:38 -181.024009 6.6374 BFGS: 93 15:51:38 -181.092103 6.6364 BFGS: 94 15:51:38 -181.160184 6.6352 BFGS: 95 15:51:38 -181.228194 6.6339 BFGS: 96 15:51:38 -181.296081 6.6326 BFGS: 97 15:51:38 -181.363803 6.6314 BFGS: 98 15:51:38 -181.431322 6.6302 BFGS: 99 15:51:38 -181.498609 6.6292 BFGS: 100 15:51:39 -181.565638 6.6283 BFGS: 101 15:51:39 -181.632386 6.6275 BFGS: 102 15:51:39 -181.698836 6.6268 BFGS: 103 15:51:39 -181.764974 6.6262 BFGS: 104 15:51:39 -181.830788 6.6256 BFGS: 105 15:51:39 -181.896268 6.6252 BFGS: 106 15:51:39 -181.961408 6.6248 BFGS: 107 15:51:39 -182.026201 6.6245 BFGS: 108 15:51:39 -182.090644 6.6243 BFGS: 109 15:51:39 -182.154734 6.6241 BFGS: 110 15:51:39 -182.218469 6.6240 BFGS: 111 15:51:39 -182.281848 6.6239 BFGS: 112 15:51:39 -182.344871 6.6239 BFGS: 113 15:51:39 -182.407538 6.6240 BFGS: 114 15:51:39 -182.469850 6.6240 BFGS: 115 15:51:39 -182.531809 6.6242 BFGS: 116 15:51:39 -182.593414 6.6243 BFGS: 117 15:51:40 -182.654670 6.6245 BFGS: 118 15:51:40 -182.715577 6.6248 BFGS: 119 15:51:40 -182.776138 6.6251 BFGS: 120 15:51:40 -182.836355 6.6254 BFGS: 121 15:51:40 -182.896231 6.6257 BFGS: 122 15:51:40 -182.955768 6.6261 BFGS: 123 15:51:40 -183.014970 6.6266 BFGS: 124 15:51:40 -183.073838 6.6270 BFGS: 125 15:51:40 -183.132376 6.6275 BFGS: 126 15:51:40 -183.190586 6.6280 BFGS: 127 15:51:40 -183.248472 6.6285 BFGS: 128 15:51:40 -183.306037 6.6291 BFGS: 129 15:51:40 -183.363282 6.6297 BFGS: 130 15:51:40 -183.420212 6.6304 BFGS: 131 15:51:40 -183.476829 6.6310 BFGS: 132 15:51:40 -183.533136 6.6317 BFGS: 133 15:51:40 -183.589136 6.6324 BFGS: 134 15:51:41 -183.644833 6.6331 BFGS: 135 15:51:41 -183.700228 6.6339 BFGS: 136 15:51:41 -183.755325 6.6346 BFGS: 137 15:51:41 -183.810126 6.6354 BFGS: 138 15:51:41 -183.864636 6.6362 BFGS: 139 15:51:41 -183.918856 6.6371 BFGS: 140 15:51:41 -183.972790 6.6379 BFGS: 141 15:51:41 -184.026440 6.6388 BFGS: 142 15:51:41 -184.079809 6.6396 BFGS: 143 15:51:41 -184.132901 6.6405 BFGS: 144 15:51:41 -184.185718 6.6415 BFGS: 145 15:51:41 -184.238262 6.6424 BFGS: 146 15:51:41 -184.290538 6.6433 BFGS: 147 15:51:41 -184.342547 6.6443 BFGS: 148 15:51:42 -184.394292 6.6452 BFGS: 149 15:51:42 -184.445776 6.6462 BFGS: 150 15:51:42 -184.497002 6.6472 BFGS: 151 15:51:42 -184.547973 6.6481 BFGS: 152 15:51:42 -184.598691 6.6491 BFGS: 153 15:51:42 -184.649160 6.6501 BFGS: 154 15:51:42 -184.699381 6.6511 BFGS: 155 15:51:42 -184.749358 6.6521 BFGS: 156 15:51:42 -184.799093 6.6532 BFGS: 157 15:51:42 -184.848589 6.6542 BFGS: 158 15:51:42 -184.897849 6.6552 BFGS: 159 15:51:42 -184.946875 6.6562 BFGS: 160 15:51:42 -184.995669 6.6572 BFGS: 161 15:51:42 -185.044236 6.6582 BFGS: 162 15:51:42 -185.092576 6.6592 BFGS: 163 15:51:43 -185.140693 6.6603 BFGS: 164 15:51:43 -185.188590 6.6613 BFGS: 165 15:51:43 -185.236268 6.6623 BFGS: 166 15:51:43 -185.283731 6.6633 BFGS: 167 15:51:43 -185.330980 6.6643 BFGS: 168 15:51:43 -185.378020 6.6652 BFGS: 169 15:51:43 -185.424851 6.6662 BFGS: 170 15:51:43 -185.471476 6.6672 BFGS: 171 15:51:43 -185.517898 6.6681 BFGS: 172 15:51:43 -185.564120 6.6691 BFGS: 173 15:51:43 -185.610144 6.6700 BFGS: 174 15:51:43 -185.655972 6.6709 BFGS: 175 15:51:43 -185.701606 6.6719 BFGS: 176 15:51:43 -185.747050 6.6728 BFGS: 177 15:51:43 -185.792304 6.6736 BFGS: 178 15:51:43 -185.837373 6.6745 BFGS: 179 15:51:43 -185.882259 6.6753 BFGS: 180 15:51:44 -185.926964 6.6760 BFGS: 181 15:51:44 -185.971494 6.6764 BFGS: 182 15:51:44 -186.015853 6.6765 BFGS: 183 15:51:44 -186.060047 6.6761 BFGS: 184 15:51:44 -186.104083 6.6751 BFGS: 185 15:51:44 -186.147969 6.6735 BFGS: 186 15:51:44 -186.191715 6.6710 BFGS: 187 15:51:44 -186.235343 6.6683 BFGS: 188 15:51:44 -186.279104 6.6603 BFGS: 189 15:51:44 -186.324129 6.6805 BFGS: 190 15:51:44 -186.372342 6.7392 BFGS: 191 15:51:44 -186.426385 6.8458 BFGS: 192 15:51:44 -186.489576 6.9692 BFGS: 193 15:51:44 -186.566656 7.1197 BFGS: 194 15:51:44 -186.665070 7.2553 BFGS: 195 15:51:44 -186.798201 7.4768 BFGS: 196 15:51:44 -186.991609 7.7179 BFGS: 197 15:51:45 -187.297396 8.4379 BFGS: 198 15:51:45 -187.833165 10.2024 BFGS: 199 15:51:45 -188.867908 14.2532 BFGS: 200 15:51:45 -190.995083 20.4510 BFGS: 201 15:51:45 -194.545159 27.6137 BFGS: 202 15:51:45 -196.669569 27.0498 BFGS: 203 15:51:45 -197.867075 36.7619 BFGS: 204 15:51:45 -199.278858 33.8561 BFGS: 205 15:51:45 -200.467234 28.8374 BFGS: 206 15:51:45 -201.393273 23.7000 BFGS: 207 15:51:45 -202.071072 19.5135 BFGS: 208 15:51:45 -202.591221 16.1129 BFGS: 209 15:51:45 -202.960683 13.4980 BFGS: 210 15:51:45 -203.247254 11.1001 BFGS: 211 15:51:45 -203.421091 9.3882 BFGS: 212 15:51:45 -203.535594 7.8069 BFGS: 213 15:51:45 -203.580575 6.9196 BFGS: 214 15:51:46 -203.591294 7.0663 BFGS: 215 15:51:46 -203.604744 7.7274 BFGS: 216 15:51:46 -203.614967 8.5431 BFGS: 217 15:51:46 -203.625327 9.2798 BFGS: 218 15:51:46 -203.646513 10.2817 BFGS: 219 15:51:46 -203.698986 11.7664 BFGS: 220 15:51:46 -203.832609 13.9086 BFGS: 221 15:51:46 -203.959958 14.9330 BFGS: 222 15:51:46 -204.091858 15.5418 BFGS: 223 15:51:46 -204.227370 15.9386 BFGS: 224 15:51:46 -204.365111 16.2053 BFGS: 225 15:51:46 -204.503930 16.3766 BFGS: 226 15:51:46 -204.642910 16.3656 BFGS: 227 15:51:46 -204.783833 16.2411 BFGS: 228 15:51:46 -204.929871 16.0770 BFGS: 229 15:51:46 -205.081710 15.8666 BFGS: 230 15:51:46 -205.239928 15.6027 BFGS: 231 15:51:47 -205.404870 15.2912 BFGS: 232 15:51:47 -205.576421 14.9009 BFGS: 233 15:51:47 -205.755140 14.4227 BFGS: 234 15:51:47 -205.941898 13.8481 BFGS: 235 15:51:47 -206.138076 13.1676 BFGS: 236 15:51:47 -206.345794 12.3695 BFGS: 237 15:51:47 -206.568226 11.4411 BFGS: 238 15:51:47 -206.810025 10.3687 BFGS: 239 15:51:47 -207.077895 9.1390 BFGS: 240 15:51:47 -207.381121 7.7998 BFGS: 241 15:51:47 -207.726562 6.3286 BFGS: 242 15:51:47 -207.917340 7.7853 BFGS: 243 15:51:47 -208.402304 7.6384 BFGS: 244 15:51:47 -209.056096 5.6301 BFGS: 245 15:51:47 -209.517041 3.7447 BFGS: 246 15:51:47 -209.883287 3.1283 BFGS: 247 15:51:47 -210.196486 2.9142 BFGS: 248 15:51:48 -210.480546 2.9372 BFGS: 249 15:51:48 -210.742504 3.0562 BFGS: 250 15:51:48 -210.989992 3.1321 BFGS: 251 15:51:48 -211.226964 3.1736 BFGS: 252 15:51:48 -211.455961 3.1899 BFGS: 253 15:51:48 -211.678718 3.1879 BFGS: 254 15:51:48 -211.896468 3.1724 BFGS: 255 15:51:48 -212.110117 3.1471 BFGS: 256 15:51:48 -212.320351 3.1147 BFGS: 257 15:51:48 -212.527699 3.0774 BFGS: 258 15:51:48 -212.732579 3.0368 BFGS: 259 15:51:48 -212.935324 2.9941 BFGS: 260 15:51:48 -213.136203 2.9503 BFGS: 261 15:51:48 -213.335434 2.9059 BFGS: 262 15:51:48 -213.533194 2.9403 BFGS: 263 15:51:49 -213.729629 3.0255 BFGS: 264 15:51:49 -213.924857 3.1071 BFGS: 265 15:51:49 -214.118974 3.1824 BFGS: 266 15:51:49 -214.312059 3.2519 BFGS: 267 15:51:49 -214.504175 3.3160 BFGS: 268 15:51:49 -214.695371 3.3752 BFGS: 269 15:51:49 -214.885687 3.4297 BFGS: 270 15:51:49 -215.075150 3.4799 BFGS: 271 15:51:49 -215.263784 3.5259 BFGS: 272 15:51:49 -215.451602 3.5681 BFGS: 273 15:51:49 -215.638614 3.6066 BFGS: 274 15:51:49 -215.824822 3.6416 BFGS: 275 15:51:49 -216.010769 3.6756 BFGS: 276 15:51:50 -216.203603 3.7321 BFGS: 277 15:51:50 -216.434614 3.7847 BFGS: 278 15:51:50 -216.759069 3.8538 BFGS: 279 15:51:50 -217.262974 4.1008 BFGS: 280 15:51:50 -218.085073 5.7491 BFGS: 281 15:51:50 -219.451193 8.2014 BFGS: 282 15:51:50 -221.701851 11.4797 BFGS: 283 15:51:50 -225.192830 14.8419 BFGS: 284 15:51:50 -229.587650 14.9547 BFGS: 285 15:51:50 -232.319375 4.7861 BFGS: 286 15:51:50 -232.647224 6.8728 BFGS: 287 15:51:50 -232.927314 7.8301 BFGS: 288 15:51:50 -233.204116 6.7471 BFGS: 289 15:51:50 -233.466039 5.5741 BFGS: 290 15:51:50 -233.696494 4.2736 BFGS: 291 15:51:51 -233.885760 3.1378 BFGS: 292 15:51:51 -234.041157 2.7961 BFGS: 293 15:51:51 -234.156807 2.2318 BFGS: 294 15:51:51 -234.224241 1.2931 BFGS: 295 15:51:51 -234.236829 0.4621 BFGS: 296 15:51:51 -234.237802 0.2846 BFGS: 297 15:51:51 -234.238803 0.1347 BFGS: 298 15:51:51 -234.239171 0.1090 BFGS: 299 15:51:51 -234.239888 0.0405 BFGS: 300 15:51:51 -234.239986 0.0207 BFGS: 301 15:51:51 -234.240000 0.0032 BFGS: 302 15:51:51 -234.240000 0.0002 BFGS: 303 15:51:51 -234.240000 0.0000 BFGS: 304 15:51:51 -234.240000 0.0000 BFGS: 305 15:51:52 -234.240000 0.0000 Minimization converged after 305 steps. Maximum force component: 1.2125260795414769e-09 eV/Angstrom Maximum stress component: 4.694594614936055e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[4.32995099e-18 8.65990197e-18 9.66238352e-01] [4.04180308e-17 9.58354518e-17 5.33761648e-01] [6.66666667e-01 3.33333333e-01 2.99571685e-01] [6.66666667e-01 3.33333333e-01 8.67094981e-01] [3.33333333e-01 6.66666667e-01 6.32905019e-01] [3.33333333e-01 6.66666667e-01 2.00428315e-01] [1.79897864e-16 3.04826159e-16 3.37616481e-02] [1.43809785e-16 2.17650610e-16 4.66238352e-01] [6.66666667e-01 3.33333333e-01 3.67094981e-01] [6.66666667e-01 3.33333333e-01 7.99571685e-01] [3.33333333e-01 6.66666667e-01 7.00428315e-01] [3.33333333e-01 6.66666667e-01 1.32905019e-01] [7.49329566e-01 9.59774651e-01 7.25273847e-01] [4.02253491e-02 7.89554915e-01 7.25273847e-01] [2.10445085e-01 2.50670434e-01 7.25273847e-01] [9.59774651e-01 7.49329566e-01 7.74726153e-01] [7.89554915e-01 4.02253491e-02 7.74726153e-01] [2.50670434e-01 2.10445085e-01 7.74726153e-01] [4.15996233e-01 2.93107984e-01 5.86071808e-02] [7.06892016e-01 1.22888249e-01 5.86071808e-02] [8.77111751e-01 5.84003767e-01 5.86071808e-02] [6.26441318e-01 8.26628994e-02 1.08059486e-01] [4.56221582e-01 3.73558682e-01 1.08059486e-01] [9.17337101e-01 5.43778418e-01 1.08059486e-01] [8.26628994e-02 6.26441318e-01 3.91940514e-01] [3.73558682e-01 4.56221582e-01 3.91940514e-01] [5.43778418e-01 9.17337101e-01 3.91940514e-01] [2.93107984e-01 4.15996233e-01 4.41392819e-01] [1.22888249e-01 7.06892016e-01 4.41392819e-01] [5.84003767e-01 8.77111751e-01 4.41392819e-01] [2.50670434e-01 4.02253491e-02 2.74726153e-01] [9.59774651e-01 2.10445085e-01 2.74726153e-01] [7.89554915e-01 7.49329566e-01 2.74726153e-01] [4.02253491e-02 2.50670434e-01 2.25273847e-01] [2.10445085e-01 9.59774651e-01 2.25273847e-01] [7.49329566e-01 7.89554915e-01 2.25273847e-01] [9.17337101e-01 3.73558682e-01 6.08059486e-01] [6.26441318e-01 5.43778418e-01 6.08059486e-01] [4.56221582e-01 8.26628994e-02 6.08059486e-01] [7.06892016e-01 5.84003767e-01 5.58607181e-01] [8.77111751e-01 2.93107984e-01 5.58607181e-01] [4.15996233e-01 1.22888249e-01 5.58607181e-01] [5.84003767e-01 7.06892016e-01 9.41392819e-01] [2.93107984e-01 8.77111751e-01 9.41392819e-01] [1.22888249e-01 4.15996233e-01 9.41392819e-01] [3.73558682e-01 9.17337101e-01 8.91940514e-01] [5.43778418e-01 6.26441318e-01 8.91940514e-01] [8.26628994e-02 4.56221582e-01 8.91940514e-01]] cellpar = Cell([[10.750216958367393, -8.275345462455877e-17, -2.1190091708139883e-16], [-5.375108479183695, 9.30996098214044, -3.804843416068838e-16], [6.747839470617678e-16, 1.1531074312245066e-15, 16.290673898859453]]) forces = [[ 5.02246340e-26 8.58265804e-26 1.21252608e-09] [-5.02246340e-26 -8.58265804e-26 -1.21252608e-09] [ 5.02246340e-26 8.58265804e-26 1.21252608e-09] [-5.02246340e-26 -8.58265804e-26 -1.21252608e-09] [ 5.02246340e-26 8.58265804e-26 1.21252608e-09] [-5.02246340e-26 -8.58265804e-26 -1.21252608e-09] [-5.02246340e-26 -8.58265804e-26 -1.21252608e-09] [ 5.02246340e-26 8.58265804e-26 1.21252608e-09] [-5.02246340e-26 -8.58265804e-26 -1.21252608e-09] [ 5.02246340e-26 8.58265804e-26 1.21252608e-09] [-5.02246340e-26 -8.58265804e-26 -1.21252608e-09] [ 5.02246340e-26 8.58265804e-26 1.21252608e-09] [-4.61502406e-27 -2.23393112e-11 -2.40279401e-11] [ 1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 4.61502406e-27 2.23393112e-11 2.40279401e-11] [ 1.93464110e-11 -1.11696556e-11 2.40279401e-11] [-8.95700211e-27 -2.23393112e-11 -2.40279401e-11] [ 1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 8.95700211e-27 2.23393112e-11 2.40279401e-11] [ 1.93464110e-11 -1.11696556e-11 2.40279401e-11] [-2.99943693e-27 -2.23393112e-11 -2.40279401e-11] [ 1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 2.99943693e-27 2.23393112e-11 2.40279401e-11] [ 1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 6.78601309e-27 2.23393112e-11 2.40279401e-11] [-1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-6.78601309e-27 -2.23393112e-11 -2.40279401e-11] [-1.93464110e-11 1.11696556e-11 -2.40279401e-11] [ 6.78601309e-27 2.23393112e-11 2.40279401e-11] [-1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-6.78601309e-27 -2.23393112e-11 -2.40279401e-11] [-1.93464110e-11 1.11696556e-11 -2.40279401e-11] [ 2.99943693e-27 2.23393112e-11 2.40279401e-11] [-1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 1.93464110e-11 -1.11696556e-11 2.40279401e-11] [ 1.93464110e-11 1.11696556e-11 -2.40279401e-11] [-2.99943693e-27 -2.23393112e-11 -2.40279401e-11] [-1.93464110e-11 1.11696556e-11 -2.40279401e-11]] stress = [-9.23604043e-14 -9.23604043e-14 4.69459461e-12 -1.31775549e-27 -4.47356210e-28 2.90834794e-30] energy per atom = -4.879999999999998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1