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 18:48:02 -135.301050 10.468828 BFGS: 1 18:48:02 -148.036983 7.887310 BFGS: 2 18:48:02 -150.937500 8.846847 BFGS: 3 18:48:02 -152.217037 4.014621 BFGS: 4 18:48:02 -153.192274 4.711747 BFGS: 5 18:48:02 -154.004532 3.831470 BFGS: 6 18:48:02 -156.459044 18.477618 BFGS: 7 18:48:02 -159.221097 27.216551 BFGS: 8 18:48:02 -166.387641 13.529471 BFGS: 9 18:48:02 -167.079532 7.940708 BFGS: 10 18:48:02 -167.735654 8.204005 BFGS: 11 18:48:02 -168.417176 8.534683 BFGS: 12 18:48:02 -169.399500 8.914484 BFGS: 13 18:48:02 -171.015670 7.185701 BFGS: 14 18:48:02 -173.039729 9.623027 BFGS: 15 18:48:02 -175.079197 11.277611 BFGS: 16 18:48:02 -176.578460 10.012509 BFGS: 17 18:48:02 -177.385150 6.588999 BFGS: 18 18:48:02 -178.005163 3.784721 BFGS: 19 18:48:02 -178.715856 3.070900 BFGS: 20 18:48:02 -179.158900 2.704019 BFGS: 21 18:48:02 -179.449478 2.481865 BFGS: 22 18:48:02 -179.656446 2.494965 BFGS: 23 18:48:02 -179.820972 2.598430 BFGS: 24 18:48:02 -179.965683 2.684688 BFGS: 25 18:48:02 -180.102125 2.753776 BFGS: 26 18:48:02 -180.235899 2.809945 BFGS: 27 18:48:02 -180.369632 2.855910 BFGS: 28 18:48:02 -180.504515 3.094141 BFGS: 29 18:48:03 -180.641042 3.310558 BFGS: 30 18:48:03 -180.779370 3.499416 BFGS: 31 18:48:03 -180.919493 3.665589 BFGS: 32 18:48:03 -181.061328 3.812752 BFGS: 33 18:48:03 -181.204755 3.943722 BFGS: 34 18:48:03 -181.349644 4.060690 BFGS: 35 18:48:03 -181.495859 4.165402 BFGS: 36 18:48:03 -181.643271 4.259265 BFGS: 37 18:48:03 -181.791753 4.343437 BFGS: 38 18:48:03 -181.941185 4.418880 BFGS: 39 18:48:03 -182.091455 4.486409 BFGS: 40 18:48:03 -182.242453 4.546713 BFGS: 41 18:48:03 -182.394079 4.600392 BFGS: 42 18:48:03 -182.546236 4.647964 BFGS: 43 18:48:03 -182.698833 4.689890 BFGS: 44 18:48:03 -182.851783 4.726578 BFGS: 45 18:48:03 -183.005002 4.758392 BFGS: 46 18:48:03 -183.158413 4.785661 BFGS: 47 18:48:03 -183.311939 4.808686 BFGS: 48 18:48:03 -183.465509 4.827739 BFGS: 49 18:48:03 -183.619055 4.843070 BFGS: 50 18:48:03 -183.772511 4.854911 BFGS: 51 18:48:03 -183.925816 4.863475 BFGS: 52 18:48:03 -184.078910 4.868961 BFGS: 53 18:48:03 -184.231737 4.871553 BFGS: 54 18:48:03 -184.384244 4.871423 BFGS: 55 18:48:03 -184.536379 4.868735 BFGS: 56 18:48:03 -184.688095 4.863638 BFGS: 57 18:48:03 -184.839346 4.856275 BFGS: 58 18:48:03 -184.990088 4.846781 BFGS: 59 18:48:03 -185.140281 4.835280 BFGS: 60 18:48:03 -185.289887 4.821892 BFGS: 61 18:48:03 -185.438869 4.806729 BFGS: 62 18:48:03 -185.587193 4.789897 BFGS: 63 18:48:03 -185.734827 4.771495 BFGS: 64 18:48:03 -185.881741 4.751618 BFGS: 65 18:48:03 -186.027908 4.730356 BFGS: 66 18:48:03 -186.173301 4.707794 BFGS: 67 18:48:03 -186.317896 4.684010 BFGS: 68 18:48:03 -186.461671 4.659081 BFGS: 69 18:48:03 -186.604605 4.633078 BFGS: 70 18:48:03 -186.746679 4.606068 BFGS: 71 18:48:03 -186.887875 4.578116 BFGS: 72 18:48:03 -187.028177 4.549282 BFGS: 73 18:48:03 -187.167571 4.519623 BFGS: 74 18:48:03 -187.306042 4.489194 BFGS: 75 18:48:03 -187.443580 4.458047 BFGS: 76 18:48:03 -187.580172 4.426229 BFGS: 77 18:48:03 -187.715810 4.393788 BFGS: 78 18:48:04 -187.850484 4.360767 BFGS: 79 18:48:04 -187.984188 4.327206 BFGS: 80 18:48:04 -188.116919 4.293100 BFGS: 81 18:48:04 -188.249420 4.253766 BFGS: 82 18:48:04 -188.387644 4.213320 BFGS: 83 18:48:04 -188.560990 4.161518 BFGS: 84 18:48:04 -188.833789 4.118471 BFGS: 85 18:48:04 -189.375040 5.364853 BFGS: 86 18:48:04 -190.793170 9.817778 BFGS: 87 18:48:04 -194.771307 18.724855 BFGS: 88 18:48:04 -198.918083 15.367292 BFGS: 89 18:48:04 -200.888512 13.329084 BFGS: 90 18:48:04 -203.160808 11.749883 BFGS: 91 18:48:04 -204.695633 8.258318 BFGS: 92 18:48:04 -205.956075 6.056556 BFGS: 93 18:48:04 -206.612917 2.526768 BFGS: 94 18:48:04 -206.721361 6.012047 BFGS: 95 18:48:04 -206.826586 5.043755 BFGS: 96 18:48:04 -207.012854 2.494963 BFGS: 97 18:48:04 -207.161779 1.906931 BFGS: 98 18:48:04 -207.281635 1.754735 BFGS: 99 18:48:04 -207.375167 2.410901 BFGS: 100 18:48:04 -207.444064 2.362286 BFGS: 101 18:48:04 -207.521079 2.197607 BFGS: 102 18:48:04 -207.607701 2.101650 BFGS: 103 18:48:04 -207.705027 2.105045 BFGS: 104 18:48:04 -207.810788 2.159683 BFGS: 105 18:48:04 -207.923045 2.232610 BFGS: 106 18:48:04 -208.040290 2.307413 BFGS: 107 18:48:04 -208.161454 2.377067 BFGS: 108 18:48:04 -208.284919 2.454287 BFGS: 109 18:48:04 -208.410175 2.555321 BFGS: 110 18:48:04 -208.536719 2.639902 BFGS: 111 18:48:04 -208.664373 2.711299 BFGS: 112 18:48:04 -208.792971 2.771766 BFGS: 113 18:48:05 -208.922364 2.822967 BFGS: 114 18:48:05 -209.052429 2.866187 BFGS: 115 18:48:05 -209.183059 2.902442 BFGS: 116 18:48:05 -209.314168 2.932555 BFGS: 117 18:48:05 -209.445680 2.957199 BFGS: 118 18:48:05 -209.577535 2.976933 BFGS: 119 18:48:05 -209.709684 2.992225 BFGS: 120 18:48:05 -209.842089 3.003470 BFGS: 121 18:48:05 -209.974726 3.011003 BFGS: 122 18:48:05 -210.107584 3.015119 BFGS: 123 18:48:05 -210.240666 3.016085 BFGS: 124 18:48:05 -210.373990 3.014160 BFGS: 125 18:48:05 -210.507592 3.009616 BFGS: 126 18:48:05 -210.641523 3.002768 BFGS: 127 18:48:05 -210.775850 2.994005 BFGS: 128 18:48:05 -210.910651 2.983819 BFGS: 129 18:48:05 -211.046016 2.972835 BFGS: 130 18:48:05 -211.182036 2.961869 BFGS: 131 18:48:05 -211.318792 2.952000 BFGS: 132 18:48:05 -211.456329 2.944679 BFGS: 133 18:48:05 -211.594611 2.941829 BFGS: 134 18:48:05 -211.733646 2.945932 BFGS: 135 18:48:05 -211.871630 2.948073 BFGS: 136 18:48:05 -212.004725 2.934789 BFGS: 137 18:48:05 -212.135365 2.916071 BFGS: 138 18:48:05 -212.264469 2.895662 BFGS: 139 18:48:05 -212.392429 2.875058 BFGS: 140 18:48:05 -212.519426 2.854839 BFGS: 141 18:48:05 -212.645550 2.835208 BFGS: 142 18:48:06 -212.770851 2.816208 BFGS: 143 18:48:06 -212.895361 2.797818 BFGS: 144 18:48:06 -213.019103 2.779998 BFGS: 145 18:48:06 -213.142095 2.762697 BFGS: 146 18:48:06 -213.264353 2.745867 BFGS: 147 18:48:06 -213.385889 2.729464 BFGS: 148 18:48:06 -213.506716 2.713447 BFGS: 149 18:48:06 -213.626843 2.697779 BFGS: 150 18:48:06 -213.746281 2.682429 BFGS: 151 18:48:06 -213.865038 2.667367 BFGS: 152 18:48:06 -213.983122 2.652567 BFGS: 153 18:48:06 -214.100540 2.638006 BFGS: 154 18:48:06 -214.217299 2.623664 BFGS: 155 18:48:06 -214.333406 2.609523 BFGS: 156 18:48:06 -214.336775 5.717761 BFGS: 157 18:48:06 -214.665534 3.159205 BFGS: 158 18:48:06 -214.830575 3.393262 BFGS: 159 18:48:06 -214.964651 3.030850 BFGS: 160 18:48:06 -215.062651 3.572737 BFGS: 161 18:48:06 -215.151230 2.222065 BFGS: 162 18:48:06 -215.182061 1.583404 BFGS: 163 18:48:07 -215.190701 1.495703 BFGS: 164 18:48:07 -215.199905 1.525537 BFGS: 165 18:48:07 -215.207055 1.530409 BFGS: 166 18:48:07 -215.241986 1.534474 BFGS: 167 18:48:07 -213.621521 19.015343 BFGS: 168 18:48:07 -215.257337 1.652183 BFGS: 169 18:48:07 -215.266648 1.662769 BFGS: 170 18:48:07 -215.292860 1.707482 BFGS: 171 18:48:07 -215.301071 2.116734 BFGS: 172 18:48:07 -215.305481 1.715567 BFGS: 173 18:48:07 -215.301336 2.760150 BFGS: 174 18:48:07 -215.308914 2.046196 BFGS: 175 18:48:07 -215.309236 2.046429 BFGS: 176 18:48:07 -215.344011 2.052105 BFGS: 177 18:48:07 -215.402349 2.052454 BFGS: 178 18:48:07 -215.516228 2.037054 BFGS: 179 18:48:07 -215.632164 2.013801 BFGS: 180 18:48:07 -215.753353 1.988096 BFGS: 181 18:48:07 -215.878861 1.960781 BFGS: 182 18:48:07 -216.008011 1.966521 BFGS: 183 18:48:07 -216.141816 2.068915 BFGS: 184 18:48:07 -216.299232 2.101963 BFGS: 185 18:48:07 -216.500034 2.068671 BFGS: 186 18:48:07 -216.757739 2.608599 BFGS: 187 18:48:07 -217.094133 3.418128 BFGS: 188 18:48:07 -217.546570 4.575528 BFGS: 189 18:48:07 -218.180523 6.200585 BFGS: 190 18:48:07 -219.117291 8.465694 BFGS: 191 18:48:07 -220.576104 11.550949 BFGS: 192 18:48:07 -222.886624 15.335105 BFGS: 193 18:48:07 -226.213274 18.296374 BFGS: 194 18:48:07 -229.536388 15.959834 BFGS: 195 18:48:07 -230.985466 7.932117 BFGS: 196 18:48:07 -231.794740 4.438106 BFGS: 197 18:48:07 -232.370162 7.610654 BFGS: 198 18:48:07 -232.905439 6.545941 BFGS: 199 18:48:07 -233.360650 5.341739 BFGS: 200 18:48:07 -233.724097 4.056833 BFGS: 201 18:48:07 -233.989908 2.814326 BFGS: 202 18:48:07 -234.159862 1.585132 BFGS: 203 18:48:07 -234.235367 0.400166 BFGS: 204 18:48:07 -234.239967 0.030032 BFGS: 205 18:48:07 -234.239997 0.006350 BFGS: 206 18:48:07 -234.240000 0.000981 BFGS: 207 18:48:07 -234.240000 0.000076 BFGS: 208 18:48:07 -234.240000 0.000002 BFGS: 209 18:48:07 -234.240000 0.000000 BFGS: 210 18:48:07 -234.240000 0.000000 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 18:48:09 -106.378186 7.353207 BFGS: 1 18:48:09 -112.404051 11.581154 BFGS: 2 18:48:09 -113.217004 5.858075 BFGS: 3 18:48:09 -114.700362 5.622773 BFGS: 4 18:48:09 -115.738240 5.512933 BFGS: 5 18:48:09 -116.594635 5.410738 BFGS: 6 18:48:09 -117.401883 5.337672 BFGS: 7 18:48:09 -118.183510 5.274572 BFGS: 8 18:48:09 -118.952711 5.218864 BFGS: 9 18:48:09 -119.714065 5.167917 BFGS: 10 18:48:09 -120.470034 5.120446 BFGS: 11 18:48:09 -121.221906 5.075583 BFGS: 12 18:48:09 -121.970431 5.032756 BFGS: 13 18:48:09 -122.716063 4.991555 BFGS: 14 18:48:09 -123.472125 4.826533 BFGS: 15 18:48:09 -124.227483 4.998625 BFGS: 16 18:48:09 -124.931403 5.194188 BFGS: 17 18:48:09 -125.630169 5.397966 BFGS: 18 18:48:10 -126.328314 5.628608 BFGS: 19 18:48:10 -127.027554 5.896421 BFGS: 20 18:48:10 -127.728699 6.205565 BFGS: 21 18:48:10 -128.432415 6.937553 BFGS: 22 18:48:10 -129.139324 7.999083 BFGS: 23 18:48:10 -129.849960 9.168051 BFGS: 24 18:48:10 -130.564698 10.438403 BFGS: 25 18:48:10 -131.283869 11.801464 BFGS: 26 18:48:10 -132.017000 13.287309 BFGS: 27 18:48:10 -132.850771 14.962647 BFGS: 28 18:48:10 -133.728901 18.118856 BFGS: 29 18:48:10 -134.562775 21.027738 BFGS: 30 18:48:10 -135.364832 23.530922 BFGS: 31 18:48:10 -136.187427 26.159915 BFGS: 32 18:48:10 -137.296949 32.348763 BFGS: 33 18:48:10 -139.540220 30.180754 BFGS: 34 18:48:10 -142.288558 30.074073 BFGS: 35 18:48:10 -144.281914 29.877707 BFGS: 36 18:48:10 -145.568816 30.876570 BFGS: 37 18:48:10 -146.625012 26.039258 BFGS: 38 18:48:10 -147.376145 22.677705 BFGS: 39 18:48:10 -148.143076 18.916965 BFGS: 40 18:48:10 -149.392999 15.697641 BFGS: 41 18:48:10 -152.259015 14.872803 BFGS: 42 18:48:10 -158.494841 21.608564 BFGS: 43 18:48:10 -162.557278 10.051565 BFGS: 44 18:48:10 -163.271965 12.675574 BFGS: 45 18:48:10 -163.454024 7.971515 BFGS: 46 18:48:10 -163.532831 7.931823 BFGS: 47 18:48:10 -163.954608 7.382340 BFGS: 48 18:48:10 -164.440219 7.003224 BFGS: 49 18:48:10 -164.812239 7.672818 BFGS: 50 18:48:10 -165.148257 8.029966 BFGS: 51 18:48:10 -165.502939 8.340748 BFGS: 52 18:48:10 -165.840878 10.497549 BFGS: 53 18:48:10 -166.180855 12.991646 BFGS: 54 18:48:10 -166.549280 15.712953 BFGS: 55 18:48:10 -166.966618 18.497003 BFGS: 56 18:48:10 -167.442663 21.189979 BFGS: 57 18:48:10 -167.973886 23.609261 BFGS: 58 18:48:10 -168.542385 25.568294 BFGS: 59 18:48:10 -169.118845 26.924179 BFGS: 60 18:48:10 -169.681979 27.653255 BFGS: 61 18:48:10 -170.223748 27.797152 BFGS: 62 18:48:10 -170.569996 25.279752 BFGS: 63 18:48:10 -171.316194 25.710299 BFGS: 64 18:48:10 -172.577158 25.290454 BFGS: 65 18:48:10 -174.037929 24.294880 BFGS: 66 18:48:10 -175.524171 21.299232 BFGS: 67 18:48:10 -176.995129 14.594548 BFGS: 68 18:48:10 -177.692043 8.622746 BFGS: 69 18:48:10 -178.066229 4.824455 BFGS: 70 18:48:10 -178.508072 8.676633 BFGS: 71 18:48:10 -178.879013 7.845594 BFGS: 72 18:48:10 -179.198352 8.036476 BFGS: 73 18:48:10 -179.483097 7.991161 BFGS: 74 18:48:10 -179.737100 7.837613 BFGS: 75 18:48:10 -179.957432 7.580648 BFGS: 76 18:48:10 -180.134249 7.227754 BFGS: 77 18:48:10 -180.248906 6.767042 BFGS: 78 18:48:10 -180.278579 6.454701 BFGS: 79 18:48:10 -180.296364 6.300296 BFGS: 80 18:48:11 -180.314915 6.224062 BFGS: 81 18:48:11 -180.329151 6.240047 BFGS: 82 18:48:11 -180.358453 6.331673 BFGS: 83 18:48:11 -180.426959 6.484592 BFGS: 84 18:48:11 -180.490827 6.556994 BFGS: 85 18:48:11 -180.554948 6.593762 BFGS: 86 18:48:11 -180.620159 6.614482 BFGS: 87 18:48:11 -180.686284 6.626377 BFGS: 88 18:48:11 -180.753095 6.633035 BFGS: 89 18:48:11 -180.820406 6.636455 BFGS: 90 18:48:11 -180.888071 6.637854 BFGS: 91 18:48:11 -180.955971 6.638004 BFGS: 92 18:48:11 -181.024009 6.637407 BFGS: 93 18:48:11 -181.092103 6.636391 BFGS: 94 18:48:11 -181.160184 6.635168 BFGS: 95 18:48:11 -181.228194 6.633874 BFGS: 96 18:48:11 -181.296081 6.632593 BFGS: 97 18:48:11 -181.363803 6.631374 BFGS: 98 18:48:11 -181.431322 6.630246 BFGS: 99 18:48:11 -181.498609 6.629221 BFGS: 100 18:48:11 -181.565638 6.628304 BFGS: 101 18:48:11 -181.632386 6.627492 BFGS: 102 18:48:11 -181.698836 6.626782 BFGS: 103 18:48:11 -181.764974 6.626168 BFGS: 104 18:48:11 -181.830788 6.625641 BFGS: 105 18:48:11 -181.896268 6.625197 BFGS: 106 18:48:11 -181.961408 6.624829 BFGS: 107 18:48:11 -182.026201 6.624530 BFGS: 108 18:48:11 -182.090644 6.624297 BFGS: 109 18:48:11 -182.154734 6.624124 BFGS: 110 18:48:11 -182.218469 6.624008 BFGS: 111 18:48:11 -182.281848 6.623945 BFGS: 112 18:48:11 -182.344871 6.623933 BFGS: 113 18:48:11 -182.407538 6.623968 BFGS: 114 18:48:11 -182.469850 6.624048 BFGS: 115 18:48:11 -182.531809 6.624172 BFGS: 116 18:48:11 -182.593414 6.624338 BFGS: 117 18:48:11 -182.654670 6.624544 BFGS: 118 18:48:11 -182.715577 6.624789 BFGS: 119 18:48:11 -182.776138 6.625071 BFGS: 120 18:48:11 -182.836355 6.625389 BFGS: 121 18:48:11 -182.896231 6.625743 BFGS: 122 18:48:11 -182.955768 6.626131 BFGS: 123 18:48:11 -183.014970 6.626552 BFGS: 124 18:48:11 -183.073838 6.627006 BFGS: 125 18:48:11 -183.132376 6.627490 BFGS: 126 18:48:11 -183.190586 6.628005 BFGS: 127 18:48:11 -183.248472 6.628550 BFGS: 128 18:48:11 -183.306037 6.629123 BFGS: 129 18:48:11 -183.363282 6.629723 BFGS: 130 18:48:11 -183.420212 6.630351 BFGS: 131 18:48:11 -183.476829 6.631004 BFGS: 132 18:48:11 -183.533136 6.631683 BFGS: 133 18:48:11 -183.589136 6.632385 BFGS: 134 18:48:11 -183.644833 6.633111 BFGS: 135 18:48:11 -183.700228 6.633859 BFGS: 136 18:48:11 -183.755325 6.634628 BFGS: 137 18:48:11 -183.810126 6.635419 BFGS: 138 18:48:11 -183.864636 6.636229 BFGS: 139 18:48:11 -183.918856 6.637057 BFGS: 140 18:48:11 -183.972790 6.637904 BFGS: 141 18:48:11 -184.026440 6.638768 BFGS: 142 18:48:12 -184.079809 6.639648 BFGS: 143 18:48:12 -184.132901 6.640543 BFGS: 144 18:48:12 -184.185718 6.641452 BFGS: 145 18:48:12 -184.238262 6.642375 BFGS: 146 18:48:12 -184.290538 6.643311 BFGS: 147 18:48:12 -184.342547 6.644258 BFGS: 148 18:48:12 -184.394292 6.645216 BFGS: 149 18:48:12 -184.445776 6.646183 BFGS: 150 18:48:12 -184.497002 6.647160 BFGS: 151 18:48:12 -184.547973 6.648145 BFGS: 152 18:48:12 -184.598691 6.649137 BFGS: 153 18:48:12 -184.649160 6.650135 BFGS: 154 18:48:12 -184.699381 6.651138 BFGS: 155 18:48:12 -184.749358 6.652146 BFGS: 156 18:48:12 -184.799093 6.653157 BFGS: 157 18:48:12 -184.848589 6.654171 BFGS: 158 18:48:12 -184.897849 6.655187 BFGS: 159 18:48:12 -184.946875 6.656204 BFGS: 160 18:48:12 -184.995669 6.657220 BFGS: 161 18:48:12 -185.044236 6.658236 BFGS: 162 18:48:12 -185.092576 6.659249 BFGS: 163 18:48:12 -185.140693 6.660260 BFGS: 164 18:48:12 -185.188590 6.661268 BFGS: 165 18:48:12 -185.236268 6.662271 BFGS: 166 18:48:12 -185.283731 6.663268 BFGS: 167 18:48:12 -185.330980 6.664259 BFGS: 168 18:48:12 -185.378020 6.665243 BFGS: 169 18:48:12 -185.424851 6.666219 BFGS: 170 18:48:12 -185.471476 6.667186 BFGS: 171 18:48:12 -185.517898 6.668144 BFGS: 172 18:48:12 -185.564120 6.669090 BFGS: 173 18:48:12 -185.610144 6.670026 BFGS: 174 18:48:12 -185.655972 6.670948 BFGS: 175 18:48:12 -185.701606 6.671858 BFGS: 176 18:48:12 -185.747050 6.672754 BFGS: 177 18:48:12 -185.792304 6.673635 BFGS: 178 18:48:12 -185.837373 6.674501 BFGS: 179 18:48:12 -185.882259 6.675341 BFGS: 180 18:48:12 -185.926964 6.676007 BFGS: 181 18:48:12 -185.971494 6.676448 BFGS: 182 18:48:12 -186.015853 6.676484 BFGS: 183 18:48:12 -186.060047 6.676106 BFGS: 184 18:48:12 -186.104083 6.675091 BFGS: 185 18:48:12 -186.147969 6.673510 BFGS: 186 18:48:12 -186.191715 6.671044 BFGS: 187 18:48:12 -186.235343 6.668294 BFGS: 188 18:48:12 -186.279104 6.660315 BFGS: 189 18:48:12 -186.324129 6.680513 BFGS: 190 18:48:12 -186.372342 6.739182 BFGS: 191 18:48:12 -186.426385 6.845840 BFGS: 192 18:48:12 -186.489576 6.969238 BFGS: 193 18:48:12 -186.566656 7.119734 BFGS: 194 18:48:12 -186.665070 7.255277 BFGS: 195 18:48:12 -186.798201 7.476779 BFGS: 196 18:48:12 -186.991609 7.717863 BFGS: 197 18:48:12 -187.297396 8.437855 BFGS: 198 18:48:12 -187.833165 10.202373 BFGS: 199 18:48:12 -188.867908 14.253199 BFGS: 200 18:48:12 -190.995083 20.451027 BFGS: 201 18:48:12 -194.545159 27.613688 BFGS: 202 18:48:12 -196.669569 27.049798 BFGS: 203 18:48:13 -197.867075 36.761937 BFGS: 204 18:48:13 -199.278858 33.856095 BFGS: 205 18:48:13 -200.467234 28.837378 BFGS: 206 18:48:13 -201.393273 23.700013 BFGS: 207 18:48:13 -202.071072 19.513463 BFGS: 208 18:48:13 -202.591221 16.112871 BFGS: 209 18:48:13 -202.960683 13.498016 BFGS: 210 18:48:13 -203.247254 11.100095 BFGS: 211 18:48:13 -203.421091 9.388157 BFGS: 212 18:48:13 -203.535594 7.806913 BFGS: 213 18:48:13 -203.580575 6.919648 BFGS: 214 18:48:13 -203.591294 7.066286 BFGS: 215 18:48:13 -203.604744 7.727380 BFGS: 216 18:48:13 -203.614967 8.543084 BFGS: 217 18:48:13 -203.625327 9.279810 BFGS: 218 18:48:13 -203.646513 10.281654 BFGS: 219 18:48:13 -203.698986 11.766376 BFGS: 220 18:48:13 -203.832609 13.908571 BFGS: 221 18:48:13 -203.959958 14.933037 BFGS: 222 18:48:13 -204.091858 15.541752 BFGS: 223 18:48:13 -204.227370 15.938602 BFGS: 224 18:48:13 -204.365111 16.205272 BFGS: 225 18:48:13 -204.503930 16.376580 BFGS: 226 18:48:13 -204.642910 16.365566 BFGS: 227 18:48:13 -204.783833 16.241064 BFGS: 228 18:48:13 -204.929871 16.077018 BFGS: 229 18:48:13 -205.081710 15.866639 BFGS: 230 18:48:13 -205.239928 15.602661 BFGS: 231 18:48:13 -205.404870 15.291164 BFGS: 232 18:48:13 -205.576421 14.900928 BFGS: 233 18:48:13 -205.755140 14.422729 BFGS: 234 18:48:13 -205.941898 13.848139 BFGS: 235 18:48:13 -206.138076 13.167553 BFGS: 236 18:48:13 -206.345794 12.369531 BFGS: 237 18:48:13 -206.568226 11.441052 BFGS: 238 18:48:13 -206.810025 10.368746 BFGS: 239 18:48:13 -207.077895 9.138968 BFGS: 240 18:48:13 -207.381121 7.799775 BFGS: 241 18:48:13 -207.726562 6.328572 BFGS: 242 18:48:13 -207.917340 7.785270 BFGS: 243 18:48:13 -208.402304 7.638389 BFGS: 244 18:48:13 -209.056096 5.630066 BFGS: 245 18:48:13 -209.517041 3.744700 BFGS: 246 18:48:13 -209.883287 3.128316 BFGS: 247 18:48:13 -210.196486 2.914202 BFGS: 248 18:48:13 -210.480546 2.937214 BFGS: 249 18:48:13 -210.742504 3.056196 BFGS: 250 18:48:13 -210.989992 3.132089 BFGS: 251 18:48:13 -211.226964 3.173564 BFGS: 252 18:48:13 -211.455961 3.189939 BFGS: 253 18:48:13 -211.678718 3.187908 BFGS: 254 18:48:13 -211.896468 3.172387 BFGS: 255 18:48:13 -212.110117 3.147067 BFGS: 256 18:48:13 -212.320351 3.114700 BFGS: 257 18:48:13 -212.527699 3.077418 BFGS: 258 18:48:13 -212.732579 3.036824 BFGS: 259 18:48:13 -212.935324 2.994123 BFGS: 260 18:48:13 -213.136203 2.950259 BFGS: 261 18:48:13 -213.335434 2.905939 BFGS: 262 18:48:13 -213.533194 2.940321 BFGS: 263 18:48:13 -213.729629 3.025479 BFGS: 264 18:48:13 -213.924857 3.107071 BFGS: 265 18:48:14 -214.118974 3.182379 BFGS: 266 18:48:14 -214.312059 3.251896 BFGS: 267 18:48:14 -214.504175 3.316047 BFGS: 268 18:48:14 -214.695371 3.375210 BFGS: 269 18:48:14 -214.885687 3.429713 BFGS: 270 18:48:14 -215.075150 3.479851 BFGS: 271 18:48:14 -215.263784 3.525885 BFGS: 272 18:48:14 -215.451602 3.568050 BFGS: 273 18:48:14 -215.638614 3.606561 BFGS: 274 18:48:14 -215.824822 3.641613 BFGS: 275 18:48:14 -216.010769 3.675555 BFGS: 276 18:48:14 -216.203603 3.732074 BFGS: 277 18:48:14 -216.434614 3.784747 BFGS: 278 18:48:14 -216.759069 3.853776 BFGS: 279 18:48:14 -217.262974 4.100783 BFGS: 280 18:48:14 -218.085073 5.749102 BFGS: 281 18:48:14 -219.451193 8.201413 BFGS: 282 18:48:14 -221.701851 11.479726 BFGS: 283 18:48:14 -225.192830 14.841932 BFGS: 284 18:48:14 -229.587650 14.954722 BFGS: 285 18:48:14 -232.319375 4.786133 BFGS: 286 18:48:14 -232.647224 6.872777 BFGS: 287 18:48:14 -232.927314 7.830079 BFGS: 288 18:48:14 -233.204116 6.747101 BFGS: 289 18:48:14 -233.466039 5.574072 BFGS: 290 18:48:14 -233.696494 4.273561 BFGS: 291 18:48:14 -233.885760 3.137812 BFGS: 292 18:48:14 -234.041157 2.796122 BFGS: 293 18:48:14 -234.156807 2.231842 BFGS: 294 18:48:14 -234.224241 1.293120 BFGS: 295 18:48:14 -234.236829 0.462075 BFGS: 296 18:48:14 -234.237802 0.284608 BFGS: 297 18:48:14 -234.238803 0.134734 BFGS: 298 18:48:14 -234.239171 0.108985 BFGS: 299 18:48:14 -234.239888 0.040462 BFGS: 300 18:48:14 -234.239986 0.020682 BFGS: 301 18:48:14 -234.240000 0.003162 BFGS: 302 18:48:14 -234.240000 0.000216 BFGS: 303 18:48:14 -234.240000 0.000005 BFGS: 304 18:48:14 -234.240000 0.000000 BFGS: 305 18:48:14 -234.240000 0.000000 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