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 15:59:09 -135.301050 10.468828 BFGS: 1 15:59:09 -148.036983 7.887310 BFGS: 2 15:59:10 -150.937500 8.846847 BFGS: 3 15:59:10 -152.217037 4.014621 BFGS: 4 15:59:10 -153.192274 4.711747 BFGS: 5 15:59:11 -154.004532 3.831470 BFGS: 6 15:59:12 -156.459044 18.477618 BFGS: 7 15:59:12 -159.221097 27.216551 BFGS: 8 15:59:13 -166.387641 13.529471 BFGS: 9 15:59:13 -167.079532 7.940708 BFGS: 10 15:59:14 -167.735654 8.204005 BFGS: 11 15:59:14 -168.417176 8.534683 BFGS: 12 15:59:14 -169.399500 8.914484 BFGS: 13 15:59:15 -171.015670 7.185701 BFGS: 14 15:59:16 -173.039729 9.623027 BFGS: 15 15:59:17 -175.079197 11.277611 BFGS: 16 15:59:18 -176.578460 10.012509 BFGS: 17 15:59:18 -177.385150 6.588999 BFGS: 18 15:59:19 -178.005163 3.784721 BFGS: 19 15:59:19 -178.715856 3.070900 BFGS: 20 15:59:19 -179.158900 2.704019 BFGS: 21 15:59:20 -179.449478 2.481865 BFGS: 22 15:59:20 -179.656446 2.494965 BFGS: 23 15:59:21 -179.820972 2.598430 BFGS: 24 15:59:21 -179.965683 2.684688 BFGS: 25 15:59:21 -180.102125 2.753776 BFGS: 26 15:59:22 -180.235899 2.809945 BFGS: 27 15:59:22 -180.369632 2.855910 BFGS: 28 15:59:22 -180.504515 3.094141 BFGS: 29 15:59:23 -180.641042 3.310558 BFGS: 30 15:59:23 -180.779370 3.499416 BFGS: 31 15:59:24 -180.919493 3.665589 BFGS: 32 15:59:24 -181.061328 3.812752 BFGS: 33 15:59:24 -181.204755 3.943722 BFGS: 34 15:59:24 -181.349644 4.060690 BFGS: 35 15:59:24 -181.495859 4.165402 BFGS: 36 15:59:25 -181.643271 4.259265 BFGS: 37 15:59:25 -181.791753 4.343437 BFGS: 38 15:59:25 -181.941185 4.418880 BFGS: 39 15:59:25 -182.091455 4.486409 BFGS: 40 15:59:26 -182.242453 4.546713 BFGS: 41 15:59:26 -182.394079 4.600392 BFGS: 42 15:59:27 -182.546236 4.647964 BFGS: 43 15:59:27 -182.698833 4.689890 BFGS: 44 15:59:28 -182.851783 4.726578 BFGS: 45 15:59:28 -183.005002 4.758392 BFGS: 46 15:59:29 -183.158413 4.785661 BFGS: 47 15:59:29 -183.311939 4.808686 BFGS: 48 15:59:30 -183.465509 4.827739 BFGS: 49 15:59:30 -183.619055 4.843070 BFGS: 50 15:59:31 -183.772511 4.854911 BFGS: 51 15:59:32 -183.925816 4.863475 BFGS: 52 15:59:32 -184.078910 4.868961 BFGS: 53 15:59:33 -184.231737 4.871553 BFGS: 54 15:59:33 -184.384244 4.871423 BFGS: 55 15:59:33 -184.536379 4.868735 BFGS: 56 15:59:34 -184.688095 4.863638 BFGS: 57 15:59:34 -184.839346 4.856275 BFGS: 58 15:59:35 -184.990088 4.846781 BFGS: 59 15:59:35 -185.140281 4.835280 BFGS: 60 15:59:35 -185.289887 4.821892 BFGS: 61 15:59:36 -185.438869 4.806729 BFGS: 62 15:59:36 -185.587193 4.789897 BFGS: 63 15:59:36 -185.734827 4.771495 BFGS: 64 15:59:37 -185.881741 4.751618 BFGS: 65 15:59:37 -186.027908 4.730356 BFGS: 66 15:59:37 -186.173301 4.707794 BFGS: 67 15:59:38 -186.317896 4.684010 BFGS: 68 15:59:38 -186.461671 4.659081 BFGS: 69 15:59:38 -186.604605 4.633078 BFGS: 70 15:59:39 -186.746679 4.606068 BFGS: 71 15:59:39 -186.887875 4.578116 BFGS: 72 15:59:39 -187.028177 4.549282 BFGS: 73 15:59:40 -187.167571 4.519623 BFGS: 74 15:59:40 -187.306042 4.489194 BFGS: 75 15:59:40 -187.443580 4.458047 BFGS: 76 15:59:40 -187.580172 4.426229 BFGS: 77 15:59:41 -187.715810 4.393788 BFGS: 78 15:59:41 -187.850484 4.360767 BFGS: 79 15:59:41 -187.984188 4.327206 BFGS: 80 15:59:42 -188.116919 4.293100 BFGS: 81 15:59:42 -188.249420 4.253766 BFGS: 82 15:59:42 -188.387644 4.213320 BFGS: 83 15:59:42 -188.560990 4.161518 BFGS: 84 15:59:42 -188.833789 4.118471 BFGS: 85 15:59:42 -189.375040 5.364853 BFGS: 86 15:59:42 -190.793170 9.817778 BFGS: 87 15:59:42 -194.771307 18.724855 BFGS: 88 15:59:43 -198.918083 15.367292 BFGS: 89 15:59:43 -200.888512 13.329084 BFGS: 90 15:59:43 -203.160808 11.749883 BFGS: 91 15:59:43 -204.695633 8.258318 BFGS: 92 15:59:43 -205.956075 6.056556 BFGS: 93 15:59:43 -206.612917 2.526768 BFGS: 94 15:59:43 -206.721361 6.012047 BFGS: 95 15:59:43 -206.826586 5.043755 BFGS: 96 15:59:43 -207.012854 2.494963 BFGS: 97 15:59:43 -207.161779 1.906931 BFGS: 98 15:59:43 -207.281635 1.754735 BFGS: 99 15:59:43 -207.375167 2.410901 BFGS: 100 15:59:43 -207.444064 2.362286 BFGS: 101 15:59:43 -207.521079 2.197607 BFGS: 102 15:59:43 -207.607701 2.101650 BFGS: 103 15:59:43 -207.705027 2.105045 BFGS: 104 15:59:43 -207.810788 2.159683 BFGS: 105 15:59:43 -207.923045 2.232610 BFGS: 106 15:59:43 -208.040290 2.307413 BFGS: 107 15:59:43 -208.161454 2.377067 BFGS: 108 15:59:43 -208.284919 2.454287 BFGS: 109 15:59:43 -208.410175 2.555321 BFGS: 110 15:59:44 -208.536719 2.639902 BFGS: 111 15:59:44 -208.664373 2.711299 BFGS: 112 15:59:44 -208.792971 2.771766 BFGS: 113 15:59:44 -208.922364 2.822967 BFGS: 114 15:59:45 -209.052429 2.866187 BFGS: 115 15:59:45 -209.183059 2.902442 BFGS: 116 15:59:45 -209.314168 2.932555 BFGS: 117 15:59:46 -209.445680 2.957199 BFGS: 118 15:59:46 -209.577535 2.976933 BFGS: 119 15:59:46 -209.709684 2.992225 BFGS: 120 15:59:47 -209.842089 3.003470 BFGS: 121 15:59:47 -209.974726 3.011003 BFGS: 122 15:59:47 -210.107584 3.015119 BFGS: 123 15:59:48 -210.240666 3.016085 BFGS: 124 15:59:48 -210.373990 3.014160 BFGS: 125 15:59:48 -210.507592 3.009615 BFGS: 126 15:59:48 -210.641523 3.002768 BFGS: 127 15:59:49 -210.775850 2.994005 BFGS: 128 15:59:49 -210.910651 2.983819 BFGS: 129 15:59:49 -211.046016 2.972835 BFGS: 130 15:59:49 -211.182036 2.961869 BFGS: 131 15:59:50 -211.318792 2.952000 BFGS: 132 15:59:50 -211.456329 2.944679 BFGS: 133 15:59:50 -211.594611 2.941829 BFGS: 134 15:59:51 -211.733646 2.945932 BFGS: 135 15:59:51 -211.871630 2.948073 BFGS: 136 15:59:51 -212.004725 2.934789 BFGS: 137 15:59:52 -212.135365 2.916071 BFGS: 138 15:59:52 -212.264469 2.895662 BFGS: 139 15:59:52 -212.392429 2.875058 BFGS: 140 15:59:53 -212.519426 2.854839 BFGS: 141 15:59:53 -212.645550 2.835208 BFGS: 142 15:59:53 -212.770851 2.816207 BFGS: 143 15:59:53 -212.895361 2.797818 BFGS: 144 15:59:54 -213.019103 2.779998 BFGS: 145 15:59:54 -213.142095 2.762697 BFGS: 146 15:59:54 -213.264353 2.745867 BFGS: 147 15:59:55 -213.385889 2.729464 BFGS: 148 15:59:55 -213.506716 2.713447 BFGS: 149 15:59:55 -213.626843 2.697779 BFGS: 150 15:59:56 -213.746281 2.682429 BFGS: 151 15:59:56 -213.865038 2.667367 BFGS: 152 15:59:56 -213.983122 2.652567 BFGS: 153 15:59:57 -214.100540 2.638006 BFGS: 154 15:59:57 -214.217299 2.623664 BFGS: 155 15:59:57 -214.333406 2.609523 BFGS: 156 15:59:58 -214.336775 5.717761 BFGS: 157 15:59:58 -214.665534 3.159205 BFGS: 158 15:59:58 -214.830575 3.393262 BFGS: 159 15:59:58 -214.964651 3.030850 BFGS: 160 15:59:58 -215.062651 3.572737 BFGS: 161 15:59:59 -215.151230 2.222065 BFGS: 162 15:59:59 -215.182061 1.583404 BFGS: 163 15:59:59 -215.190701 1.495703 BFGS: 164 15:59:59 -215.199905 1.525537 BFGS: 165 15:59:59 -215.207055 1.530409 BFGS: 166 15:59:59 -215.241986 1.534474 BFGS: 167 16:00:00 -213.621521 19.015344 BFGS: 168 16:00:00 -215.257337 1.652183 BFGS: 169 16:00:00 -215.266648 1.662769 BFGS: 170 16:00:00 -215.292860 1.707482 BFGS: 171 16:00:00 -215.301071 2.116736 BFGS: 172 16:00:00 -215.305481 1.715567 BFGS: 173 16:00:00 -215.301336 2.760129 BFGS: 174 16:00:00 -215.308914 2.046193 BFGS: 175 16:00:00 -215.309236 2.046428 BFGS: 176 16:00:01 -215.344009 2.052314 BFGS: 177 16:00:01 -215.402345 2.052875 BFGS: 178 16:00:01 -215.516224 2.037707 BFGS: 179 16:00:01 -215.632160 2.014596 BFGS: 180 16:00:01 -215.753348 1.988988 BFGS: 181 16:00:01 -215.878856 1.961744 BFGS: 182 16:00:01 -216.008006 1.964837 BFGS: 183 16:00:01 -216.141812 2.067157 BFGS: 184 16:00:01 -216.299229 2.100179 BFGS: 185 16:00:02 -216.500031 2.069367 BFGS: 186 16:00:02 -216.757736 2.609229 BFGS: 187 16:00:02 -217.094127 3.418632 BFGS: 188 16:00:02 -217.546554 4.575834 BFGS: 189 16:00:03 -218.180485 6.200608 BFGS: 190 16:00:03 -219.117208 8.465340 BFGS: 191 16:00:03 -220.575928 11.550146 BFGS: 192 16:00:03 -222.886289 15.333927 BFGS: 193 16:00:04 -226.212807 18.295416 BFGS: 194 16:00:04 -229.536159 15.960242 BFGS: 195 16:00:04 -230.985305 7.932079 BFGS: 196 16:00:05 -231.794582 4.437292 BFGS: 197 16:00:05 -232.370035 7.611220 BFGS: 198 16:00:05 -232.905359 6.546421 BFGS: 199 16:00:06 -233.360621 5.342133 BFGS: 200 16:00:06 -233.724112 4.057013 BFGS: 201 16:00:06 -233.989946 2.814288 BFGS: 202 16:00:06 -234.159900 1.584853 BFGS: 203 16:00:06 -234.235380 0.399651 BFGS: 204 16:00:06 -234.239967 0.030052 BFGS: 205 16:00:06 -234.239997 0.006353 BFGS: 206 16:00:06 -234.240000 0.000981 BFGS: 207 16:00:06 -234.240000 0.000076 BFGS: 208 16:00:06 -234.240000 0.000002 BFGS: 209 16:00:06 -234.240000 0.000000 BFGS: 210 16:00:06 -234.240000 0.000000 Minimization converged after 210 steps. Maximum force component: 2.493765194344633e-10 eV/Angstrom Maximum stress component: 7.250834158493383e-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 = [[4.44506679e-32 3.06232686e-32 3.89277228e-02] [1.00000000e+00 0.00000000e+00 4.61072277e-01] [6.66666667e-01 3.33333333e-01 3.72261056e-01] [6.66666667e-01 3.33333333e-01 7.94405611e-01] [3.33333333e-01 6.66666667e-01 7.05594389e-01] [3.33333333e-01 6.66666667e-01 1.27738944e-01] [0.00000000e+00 1.01119085e-16 9.61072277e-01] [3.88342398e-17 1.01119085e-16 5.38927723e-01] [6.66666667e-01 3.33333333e-01 2.94405611e-01] [6.66666667e-01 3.33333333e-01 8.72261056e-01] [3.33333333e-01 6.66666667e-01 6.27738944e-01] [3.33333333e-01 6.66666667e-01 2.05594389e-01] [9.60690815e-01 7.16945375e-01 2.77373579e-01] [2.83054625e-01 2.43745440e-01 2.77373579e-01] [7.56254560e-01 3.93091848e-02 2.77373579e-01] [7.16945375e-01 9.60690815e-01 2.22626421e-01] [2.43745440e-01 2.83054625e-01 2.22626421e-01] [3.93091848e-02 7.56254560e-01 2.22626421e-01] [6.27357482e-01 5.02787085e-02 6.10706912e-01] [9.49721292e-01 5.77078773e-01 6.10706912e-01] [4.22921227e-01 3.72642518e-01 6.10706912e-01] [3.83612042e-01 2.94024149e-01 5.55959754e-01] [9.10412107e-01 6.16387958e-01 5.55959754e-01] [7.05975851e-01 8.95878933e-02 5.55959754e-01] [2.94024149e-01 3.83612042e-01 9.44040246e-01] [6.16387958e-01 9.10412107e-01 9.44040246e-01] [8.95878933e-02 7.05975851e-01 9.44040246e-01] [5.02787085e-02 6.27357482e-01 8.89293088e-01] [5.77078773e-01 9.49721292e-01 8.89293088e-01] [3.72642518e-01 4.22921227e-01 8.89293088e-01] [3.93091848e-02 2.83054625e-01 7.22626421e-01] [7.16945375e-01 7.56254560e-01 7.22626421e-01] [2.43745440e-01 9.60690815e-01 7.22626421e-01] [2.83054625e-01 3.93091848e-02 7.77373579e-01] [7.56254560e-01 7.16945375e-01 7.77373579e-01] [9.60690815e-01 2.43745440e-01 7.77373579e-01] [7.05975851e-01 6.16387958e-01 5.59597543e-02] [3.83612042e-01 8.95878933e-02 5.59597543e-02] [9.10412107e-01 2.94024149e-01 5.59597543e-02] [9.49721292e-01 3.72642518e-01 1.10706912e-01] [4.22921227e-01 5.02787085e-02 1.10706912e-01] [6.27357482e-01 5.77078773e-01 1.10706912e-01] [3.72642518e-01 9.49721292e-01 3.89293088e-01] [5.02787085e-02 4.22921227e-01 3.89293088e-01] [5.77078773e-01 6.27357482e-01 3.89293088e-01] [6.16387958e-01 7.05975851e-01 4.44040246e-01] [8.95878933e-02 3.83612042e-01 4.44040246e-01] [2.94024149e-01 9.10412107e-01 4.44040246e-01]] cellpar = Cell([[11.487061143536625, -6.738678647007232e-17, 1.1972207429655046e-32], [-5.7435305717683125, 9.948086765127849, -2.013607288539896e-32], [2.0394902341598767e-32, 5.994458523928867e-31, 14.12874833533834]]) forces = [[ 9.78886047e-44 -1.13734384e-41 -2.49376519e-10] [-1.92934687e-42 8.99430435e-42 2.49376519e-10] [-3.59975961e-43 -1.05803937e-41 -2.49376519e-10] [-5.55753170e-43 6.61517027e-42 2.49376519e-10] [ 9.78886047e-44 -1.13734384e-41 -2.49376519e-10] [ 3.59975961e-43 7.40821496e-42 2.49376519e-10] [-9.78886047e-44 1.13734384e-41 2.49376519e-10] [ 1.92934687e-42 -8.99430435e-42 -2.49376519e-10] [ 3.59975961e-43 1.05803937e-41 2.49376519e-10] [ 5.55753170e-43 -6.61517027e-42 -2.49376519e-10] [-9.78886047e-44 1.13734384e-41 2.49376519e-10] [-3.59975961e-43 -7.40821496e-42 -2.49376519e-10] [-1.44033888e-10 -8.31580039e-11 1.64488176e-10] [ 1.44033888e-10 -8.31580039e-11 1.64488176e-10] [-1.33081222e-26 1.66316008e-10 1.64488176e-10] [ 1.33081222e-26 -1.66316008e-10 -1.64488176e-10] [-1.44033888e-10 8.31580039e-11 -1.64488176e-10] [ 1.44033888e-10 8.31580039e-11 -1.64488176e-10] [-1.44033888e-10 -8.31580039e-11 1.64488176e-10] [ 1.44033888e-10 -8.31580039e-11 1.64488176e-10] [ 1.25412720e-26 1.66316008e-10 1.64488176e-10] [-1.25412720e-26 -1.66316008e-10 -1.64488176e-10] [-1.44033888e-10 8.31580039e-11 -1.64488176e-10] [ 1.44033888e-10 8.31580039e-11 -1.64488176e-10] [-1.44033888e-10 -8.31580039e-11 1.64488176e-10] [ 1.44033888e-10 -8.31580039e-11 1.64488176e-10] [-3.18664704e-26 1.66316008e-10 1.64488176e-10] [ 3.18664704e-26 -1.66316008e-10 -1.64488176e-10] [-1.44033888e-10 8.31580039e-11 -1.64488176e-10] [ 1.44033888e-10 8.31580039e-11 -1.64488176e-10] [ 1.44033888e-10 8.31580039e-11 -1.64488176e-10] [-1.44033888e-10 8.31580039e-11 -1.64488176e-10] [ 3.83425112e-28 -1.66316008e-10 -1.64488176e-10] [-3.83425112e-28 1.66316008e-10 1.64488176e-10] [ 1.44033888e-10 -8.31580039e-11 1.64488176e-10] [-1.44033888e-10 -8.31580039e-11 1.64488176e-10] [ 1.44033888e-10 8.31580039e-11 -1.64488176e-10] [-1.44033888e-10 8.31580039e-11 -1.64488176e-10] [ 3.18664704e-26 -1.66316008e-10 -1.64488176e-10] [-3.18664704e-26 1.66316008e-10 1.64488176e-10] [ 1.44033888e-10 -8.31580039e-11 1.64488176e-10] [-1.44033888e-10 -8.31580039e-11 1.64488176e-10] [ 1.44033888e-10 8.31580039e-11 -1.64488176e-10] [-1.44033888e-10 8.31580039e-11 -1.64488176e-10] [ 1.89417733e-26 -1.66316008e-10 -1.64488176e-10] [-1.89417733e-26 1.66316008e-10 1.64488176e-10] [ 1.44033888e-10 -8.31580039e-11 1.64488176e-10] [-1.44033888e-10 -8.31580039e-11 1.64488176e-10]] stress = [-7.25083416e-13 -7.25083416e-13 -3.99064098e-13 -6.67776060e-45 -1.13107876e-44 2.12393560e-28] energy per atom = -4.879999999999997 =============================================== ==== 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 16:00:10 -106.378186 7.353207 BFGS: 1 16:00:10 -112.404051 11.581154 BFGS: 2 16:00:10 -113.217004 5.858075 BFGS: 3 16:00:10 -114.700362 5.622773 BFGS: 4 16:00:10 -115.738240 5.512933 BFGS: 5 16:00:11 -116.594635 5.410738 BFGS: 6 16:00:11 -117.401883 5.337672 BFGS: 7 16:00:11 -118.183510 5.274572 BFGS: 8 16:00:11 -118.952711 5.218864 BFGS: 9 16:00:11 -119.714065 5.167917 BFGS: 10 16:00:11 -120.470034 5.120446 BFGS: 11 16:00:11 -121.221906 5.075583 BFGS: 12 16:00:11 -121.970431 5.032756 BFGS: 13 16:00:11 -122.716063 4.991555 BFGS: 14 16:00:12 -123.472125 4.826533 BFGS: 15 16:00:12 -124.227483 4.998625 BFGS: 16 16:00:12 -124.931403 5.194188 BFGS: 17 16:00:12 -125.630169 5.397966 BFGS: 18 16:00:12 -126.328314 5.628608 BFGS: 19 16:00:12 -127.027554 5.896421 BFGS: 20 16:00:12 -127.728699 6.205565 BFGS: 21 16:00:13 -128.432415 6.937553 BFGS: 22 16:00:13 -129.139324 7.999083 BFGS: 23 16:00:13 -129.849960 9.168051 BFGS: 24 16:00:14 -130.564698 10.438403 BFGS: 25 16:00:14 -131.283869 11.801464 BFGS: 26 16:00:15 -132.017000 13.287309 BFGS: 27 16:00:15 -132.850771 14.962647 BFGS: 28 16:00:15 -133.728901 18.118856 BFGS: 29 16:00:16 -134.562775 21.027739 BFGS: 30 16:00:16 -135.364832 23.530922 BFGS: 31 16:00:16 -136.187427 26.159915 BFGS: 32 16:00:16 -137.296949 32.348764 BFGS: 33 16:00:16 -139.540220 30.180754 BFGS: 34 16:00:17 -142.288558 30.074072 BFGS: 35 16:00:17 -144.281915 29.877707 BFGS: 36 16:00:17 -145.568816 30.876578 BFGS: 37 16:00:17 -146.625013 26.039267 BFGS: 38 16:00:18 -147.376146 22.677706 BFGS: 39 16:00:18 -148.143077 18.916967 BFGS: 40 16:00:18 -149.393000 15.697638 BFGS: 41 16:00:18 -152.259016 14.872797 BFGS: 42 16:00:18 -158.494844 21.608557 BFGS: 43 16:00:19 -162.557277 10.051557 BFGS: 44 16:00:19 -163.271963 12.675566 BFGS: 45 16:00:19 -163.454021 7.971531 BFGS: 46 16:00:19 -163.532827 7.931831 BFGS: 47 16:00:19 -163.954610 7.382303 BFGS: 48 16:00:20 -164.440216 7.003255 BFGS: 49 16:00:20 -164.812231 7.672849 BFGS: 50 16:00:20 -165.148247 8.029990 BFGS: 51 16:00:20 -165.502927 8.340679 BFGS: 52 16:00:20 -165.840858 10.497452 BFGS: 53 16:00:21 -166.180828 12.991508 BFGS: 54 16:00:21 -166.549245 15.712768 BFGS: 55 16:00:21 -166.966570 18.496782 BFGS: 56 16:00:21 -167.442599 21.189733 BFGS: 57 16:00:21 -167.973803 23.609001 BFGS: 58 16:00:22 -168.542281 25.568028 BFGS: 59 16:00:22 -169.118720 26.923917 BFGS: 60 16:00:22 -169.681835 27.653010 BFGS: 61 16:00:22 -170.223586 27.796933 BFGS: 62 16:00:22 -170.569765 25.279516 BFGS: 63 16:00:22 -171.315968 25.710485 BFGS: 64 16:00:22 -172.576967 25.291056 BFGS: 65 16:00:22 -174.037619 24.295635 BFGS: 66 16:00:22 -175.523878 21.300723 BFGS: 67 16:00:23 -176.994832 14.597199 BFGS: 68 16:00:23 -177.691978 8.624778 BFGS: 69 16:00:23 -178.066236 4.824279 BFGS: 70 16:00:23 -178.508049 8.682393 BFGS: 71 16:00:23 -178.878941 7.851096 BFGS: 72 16:00:23 -179.198229 8.039625 BFGS: 73 16:00:23 -179.482944 7.993094 BFGS: 74 16:00:23 -179.736948 7.838344 BFGS: 75 16:00:24 -179.957313 7.580389 BFGS: 76 16:00:24 -180.134179 7.226739 BFGS: 77 16:00:24 -180.248864 6.765584 BFGS: 78 16:00:24 -180.278515 6.453686 BFGS: 79 16:00:24 -180.296322 6.299453 BFGS: 80 16:00:24 -180.314849 6.223902 BFGS: 81 16:00:24 -180.329084 6.240450 BFGS: 82 16:00:24 -180.358389 6.332788 BFGS: 83 16:00:24 -180.426936 6.486839 BFGS: 84 16:00:24 -180.490798 6.559713 BFGS: 85 16:00:25 -180.554918 6.596763 BFGS: 86 16:00:25 -180.620130 6.617668 BFGS: 87 16:00:25 -180.686255 6.629692 BFGS: 88 16:00:25 -180.753068 6.636444 BFGS: 89 16:00:25 -180.820380 6.639932 BFGS: 90 16:00:25 -180.888047 6.641380 BFGS: 91 16:00:25 -180.955948 6.641564 BFGS: 92 16:00:26 -181.023987 6.640989 BFGS: 93 16:00:26 -181.092083 6.639986 BFGS: 94 16:00:26 -181.160165 6.638769 BFGS: 95 16:00:26 -181.228176 6.637473 BFGS: 96 16:00:26 -181.296065 6.636186 BFGS: 97 16:00:27 -181.363788 6.634957 BFGS: 98 16:00:27 -181.431309 6.633815 BFGS: 99 16:00:27 -181.498597 6.632774 BFGS: 100 16:00:27 -181.565626 6.631837 BFGS: 101 16:00:27 -181.632375 6.631005 BFGS: 102 16:00:28 -181.698826 6.630272 BFGS: 103 16:00:28 -181.764965 6.629633 BFGS: 104 16:00:28 -181.830780 6.629082 BFGS: 105 16:00:29 -181.896261 6.628611 BFGS: 106 16:00:29 -181.961401 6.628216 BFGS: 107 16:00:29 -182.026195 6.627890 BFGS: 108 16:00:29 -182.090639 6.627629 BFGS: 109 16:00:30 -182.154730 6.627428 BFGS: 110 16:00:30 -182.218466 6.627283 BFGS: 111 16:00:30 -182.281845 6.627191 BFGS: 112 16:00:30 -182.344869 6.627149 BFGS: 113 16:00:31 -182.407536 6.627155 BFGS: 114 16:00:31 -182.469849 6.627206 BFGS: 115 16:00:31 -182.531807 6.627300 BFGS: 116 16:00:31 -182.593414 6.627436 BFGS: 117 16:00:32 -182.654670 6.627612 BFGS: 118 16:00:32 -182.715577 6.627828 BFGS: 119 16:00:32 -182.776138 6.628080 BFGS: 120 16:00:32 -182.836356 6.628369 BFGS: 121 16:00:33 -182.896232 6.628694 BFGS: 122 16:00:33 -182.955770 6.629052 BFGS: 123 16:00:33 -183.014972 6.629444 BFGS: 124 16:00:34 -183.073840 6.629868 BFGS: 125 16:00:34 -183.132379 6.630323 BFGS: 126 16:00:34 -183.190589 6.630809 BFGS: 127 16:00:34 -183.248476 6.631324 BFGS: 128 16:00:34 -183.306040 6.631868 BFGS: 129 16:00:34 -183.363286 6.632440 BFGS: 130 16:00:34 -183.420216 6.633039 BFGS: 131 16:00:35 -183.476833 6.633663 BFGS: 132 16:00:35 -183.533141 6.634313 BFGS: 133 16:00:35 -183.589141 6.634987 BFGS: 134 16:00:35 -183.644837 6.635684 BFGS: 135 16:00:35 -183.700232 6.636404 BFGS: 136 16:00:35 -183.755329 6.637146 BFGS: 137 16:00:36 -183.810131 6.637908 BFGS: 138 16:00:36 -183.864641 6.638690 BFGS: 139 16:00:36 -183.918861 6.639491 BFGS: 140 16:00:36 -183.972795 6.640310 BFGS: 141 16:00:36 -184.026445 6.641146 BFGS: 142 16:00:36 -184.079814 6.641998 BFGS: 143 16:00:37 -184.132906 6.642866 BFGS: 144 16:00:37 -184.185723 6.643748 BFGS: 145 16:00:37 -184.238267 6.644644 BFGS: 146 16:00:37 -184.290543 6.645552 BFGS: 147 16:00:37 -184.342551 6.646473 BFGS: 148 16:00:37 -184.394296 6.647404 BFGS: 149 16:00:37 -184.445781 6.648345 BFGS: 150 16:00:37 -184.497007 6.649295 BFGS: 151 16:00:37 -184.547977 6.650253 BFGS: 152 16:00:38 -184.598696 6.651219 BFGS: 153 16:00:38 -184.649164 6.652191 BFGS: 154 16:00:38 -184.699385 6.653168 BFGS: 155 16:00:38 -184.749362 6.654150 BFGS: 156 16:00:38 -184.799096 6.655136 BFGS: 157 16:00:38 -184.848592 6.656124 BFGS: 158 16:00:38 -184.897852 6.657114 BFGS: 159 16:00:39 -184.946877 6.658106 BFGS: 160 16:00:39 -184.995672 6.659097 BFGS: 161 16:00:39 -185.044238 6.660087 BFGS: 162 16:00:39 -185.092578 6.661076 BFGS: 163 16:00:39 -185.140695 6.662062 BFGS: 164 16:00:39 -185.188591 6.663044 BFGS: 165 16:00:39 -185.236269 6.664023 BFGS: 166 16:00:40 -185.283731 6.664995 BFGS: 167 16:00:40 -185.330981 6.665962 BFGS: 168 16:00:40 -185.378019 6.666922 BFGS: 169 16:00:40 -185.424850 6.667874 BFGS: 170 16:00:40 -185.471475 6.668817 BFGS: 171 16:00:40 -185.517897 6.669750 BFGS: 172 16:00:41 -185.564118 6.670673 BFGS: 173 16:00:41 -185.610141 6.671585 BFGS: 174 16:00:41 -185.655968 6.672484 BFGS: 175 16:00:41 -185.701602 6.673371 BFGS: 176 16:00:41 -185.747045 6.674243 BFGS: 177 16:00:41 -185.792300 6.675100 BFGS: 178 16:00:41 -185.837368 6.675944 BFGS: 179 16:00:41 -185.882253 6.676761 BFGS: 180 16:00:42 -185.926958 6.677404 BFGS: 181 16:00:42 -185.971487 6.677821 BFGS: 182 16:00:42 -186.015845 6.677834 BFGS: 183 16:00:42 -186.060038 6.677434 BFGS: 184 16:00:42 -186.104074 6.676395 BFGS: 185 16:00:42 -186.147960 6.674790 BFGS: 186 16:00:42 -186.191705 6.672301 BFGS: 187 16:00:43 -186.235332 6.669529 BFGS: 188 16:00:43 -186.279093 6.661509 BFGS: 189 16:00:43 -186.324119 6.681704 BFGS: 190 16:00:43 -186.372336 6.740213 BFGS: 191 16:00:43 -186.426386 6.846760 BFGS: 192 16:00:43 -186.489588 6.969749 BFGS: 193 16:00:44 -186.566687 7.120088 BFGS: 194 16:00:44 -186.665133 7.254840 BFGS: 195 16:00:44 -186.798318 7.476514 BFGS: 196 16:00:44 -186.991822 7.715895 BFGS: 197 16:00:44 -187.297782 8.437835 BFGS: 198 16:00:45 -187.833923 10.206498 BFGS: 199 16:00:45 -188.869327 14.258444 BFGS: 200 16:00:45 -190.997776 20.457975 BFGS: 201 16:00:45 -194.548664 27.613547 BFGS: 202 16:00:46 -196.670929 27.038916 BFGS: 203 16:00:46 -197.868747 36.758105 BFGS: 204 16:00:46 -199.280390 33.853186 BFGS: 205 16:00:46 -200.468452 28.834955 BFGS: 206 16:00:46 -201.394239 23.697090 BFGS: 207 16:00:46 -202.071771 19.511143 BFGS: 208 16:00:46 -202.591709 16.109272 BFGS: 209 16:00:46 -202.960980 13.496200 BFGS: 210 16:00:46 -203.247358 11.095256 BFGS: 211 16:00:46 -203.421023 9.387774 BFGS: 212 16:00:46 -203.535388 7.803628 BFGS: 213 16:00:46 -203.580247 6.919802 BFGS: 214 16:00:46 -203.590940 7.067094 BFGS: 215 16:00:46 -203.604420 7.731492 BFGS: 216 16:00:46 -203.614623 8.546229 BFGS: 217 16:00:46 -203.624992 9.282821 BFGS: 218 16:00:46 -203.646242 10.285665 BFGS: 219 16:00:46 -203.698932 11.773432 BFGS: 220 16:00:46 -203.832355 13.904932 BFGS: 221 16:00:46 -203.959649 14.927593 BFGS: 222 16:00:46 -204.091485 15.536094 BFGS: 223 16:00:46 -204.226927 15.933073 BFGS: 224 16:00:46 -204.364599 16.199898 BFGS: 225 16:00:47 -204.503349 16.371302 BFGS: 226 16:00:47 -204.642257 16.362298 BFGS: 227 16:00:47 -204.782790 16.238648 BFGS: 228 16:00:47 -204.927609 16.071816 BFGS: 229 16:00:47 -205.077387 15.858768 BFGS: 230 16:00:47 -205.232946 15.613455 BFGS: 231 16:00:47 -205.394500 15.308508 BFGS: 232 16:00:47 -205.562614 14.924719 BFGS: 233 16:00:47 -205.738011 14.452578 BFGS: 234 16:00:47 -205.921653 13.883386 BFGS: 235 16:00:47 -206.114968 13.207445 BFGS: 236 16:00:47 -206.320096 12.413357 BFGS: 237 16:00:47 -206.540215 11.488202 BFGS: 238 16:00:47 -206.779976 10.418686 BFGS: 239 16:00:48 -207.046066 9.190692 BFGS: 240 16:00:48 -207.347901 7.791781 BFGS: 241 16:00:48 -207.698136 6.230086 BFGS: 242 16:00:48 -207.893377 7.675128 BFGS: 243 16:00:48 -208.424755 7.708557 BFGS: 244 16:00:48 -209.218275 4.383725 BFGS: 245 16:00:48 -209.689271 2.071281 BFGS: 246 16:00:48 -210.009207 1.489648 BFGS: 247 16:00:48 -210.274560 1.429609 BFGS: 248 16:00:48 -210.508943 1.381771 BFGS: 249 16:00:48 -210.728866 1.342010 BFGS: 250 16:00:48 -210.941875 1.417182 BFGS: 251 16:00:48 -211.151587 1.554474 BFGS: 252 16:00:48 -211.359803 1.676505 BFGS: 253 16:00:48 -211.567441 1.784183 BFGS: 254 16:00:49 -211.768275 2.076123 BFGS: 255 16:00:49 -211.955902 2.505629 BFGS: 256 16:00:49 -212.141120 2.832295 BFGS: 257 16:00:49 -212.325736 3.088402 BFGS: 258 16:00:49 -212.510157 3.299772 BFGS: 259 16:00:49 -212.694573 3.481220 BFGS: 260 16:00:49 -212.879115 3.641148 BFGS: 261 16:00:49 -213.063874 3.784465 BFGS: 262 16:00:49 -213.248912 3.914192 BFGS: 263 16:00:49 -213.434262 4.032305 BFGS: 264 16:00:49 -213.619935 4.140184 BFGS: 265 16:00:49 -213.805924 4.238853 BFGS: 266 16:00:49 -213.992207 4.329118 BFGS: 267 16:00:49 -214.178754 4.411636 BFGS: 268 16:00:49 -214.365524 4.486964 BFGS: 269 16:00:50 -214.552471 4.555585 BFGS: 270 16:00:50 -214.739544 4.617923 BFGS: 271 16:00:50 -214.926689 4.674358 BFGS: 272 16:00:50 -215.113850 4.725231 BFGS: 273 16:00:50 -215.300968 4.770855 BFGS: 274 16:00:50 -215.487984 4.811516 BFGS: 275 16:00:50 -215.674920 4.847889 BFGS: 276 16:00:50 -215.865439 4.888294 BFGS: 277 16:00:50 -216.081908 4.929389 BFGS: 278 16:00:50 -216.375943 4.947027 BFGS: 279 16:00:51 -216.825684 4.979567 BFGS: 280 16:00:51 -217.555386 5.355656 BFGS: 281 16:00:51 -218.783418 7.567666 BFGS: 282 16:00:51 -220.894157 10.817757 BFGS: 283 16:00:51 -224.427652 14.632591 BFGS: 284 16:00:51 -229.301402 15.383397 BFGS: 285 16:00:51 -232.307455 5.008219 BFGS: 286 16:00:51 -232.646826 4.945439 BFGS: 287 16:00:51 -232.944129 5.180239 BFGS: 288 16:00:51 -233.231531 5.339439 BFGS: 289 16:00:51 -233.504748 5.064809 BFGS: 290 16:00:51 -233.749824 4.440032 BFGS: 291 16:00:51 -233.954514 3.567074 BFGS: 292 16:00:51 -234.107892 2.502680 BFGS: 293 16:00:52 -234.202509 1.309613 BFGS: 294 16:00:52 -234.235886 0.211155 BFGS: 295 16:00:52 -234.236649 0.205599 BFGS: 296 16:00:52 -234.238293 0.250034 BFGS: 297 16:00:52 -234.239274 0.189680 BFGS: 298 16:00:52 -234.239880 0.073744 BFGS: 299 16:00:52 -234.239989 0.030834 BFGS: 300 16:00:52 -234.240000 0.005414 BFGS: 301 16:00:52 -234.240000 0.000848 BFGS: 302 16:00:52 -234.240000 0.000178 BFGS: 303 16:00:53 -234.240000 0.000010 BFGS: 304 16:00:53 -234.240000 0.000001 BFGS: 305 16:00:53 -234.240000 0.000000 BFGS: 306 16:00:53 -234.240000 0.000000 Minimization converged after 306 steps. Maximum force component: 3.110836033215493e-10 eV/Angstrom Maximum stress component: 2.1812632166202603e-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 9.66225639e-01] [4.04180308e-17 9.58354518e-17 5.33774361e-01] [6.66666667e-01 3.33333333e-01 2.99558973e-01] [6.66666667e-01 3.33333333e-01 8.67107694e-01] [3.33333333e-01 6.66666667e-01 6.32892306e-01] [3.33333333e-01 6.66666667e-01 2.00441027e-01] [1.79897864e-16 3.04826159e-16 3.37743606e-02] [1.43809785e-16 2.17650610e-16 4.66225639e-01] [6.66666667e-01 3.33333333e-01 3.67107694e-01] [6.66666667e-01 3.33333333e-01 7.99558973e-01] [3.33333333e-01 6.66666667e-01 7.00441027e-01] [3.33333333e-01 6.66666667e-01 1.32892306e-01] [7.49346479e-01 9.59774555e-01 7.25263908e-01] [4.02254449e-02 7.89571924e-01 7.25263908e-01] [2.10428076e-01 2.50653521e-01 7.25263908e-01] [9.59774555e-01 7.49346479e-01 7.74736092e-01] [7.89571924e-01 4.02254449e-02 7.74736092e-01] [2.50653521e-01 2.10428076e-01 7.74736092e-01] [4.16013146e-01 2.93107888e-01 5.85972416e-02] [7.06892112e-01 1.22905258e-01 5.85972416e-02] [8.77094742e-01 5.83986854e-01 5.85972416e-02] [6.26441222e-01 8.26798128e-02 1.08069425e-01] [4.56238591e-01 3.73558778e-01 1.08069425e-01] [9.17320187e-01 5.43761409e-01 1.08069425e-01] [8.26798128e-02 6.26441222e-01 3.91930575e-01] [3.73558778e-01 4.56238591e-01 3.91930575e-01] [5.43761409e-01 9.17320187e-01 3.91930575e-01] [2.93107888e-01 4.16013146e-01 4.41402758e-01] [1.22905258e-01 7.06892112e-01 4.41402758e-01] [5.83986854e-01 8.77094742e-01 4.41402758e-01] [2.50653521e-01 4.02254449e-02 2.74736092e-01] [9.59774555e-01 2.10428076e-01 2.74736092e-01] [7.89571924e-01 7.49346479e-01 2.74736092e-01] [4.02254449e-02 2.50653521e-01 2.25263908e-01] [2.10428076e-01 9.59774555e-01 2.25263908e-01] [7.49346479e-01 7.89571924e-01 2.25263908e-01] [9.17320187e-01 3.73558778e-01 6.08069425e-01] [6.26441222e-01 5.43761409e-01 6.08069425e-01] [4.56238591e-01 8.26798128e-02 6.08069425e-01] [7.06892112e-01 5.83986854e-01 5.58597242e-01] [8.77094742e-01 2.93107888e-01 5.58597242e-01] [4.16013146e-01 1.22905258e-01 5.58597242e-01] [5.83986854e-01 7.06892112e-01 9.41402758e-01] [2.93107888e-01 8.77094742e-01 9.41402758e-01] [1.22905258e-01 4.16013146e-01 9.41402758e-01] [3.73558778e-01 9.17320187e-01 8.91930575e-01] [5.43761409e-01 6.26441222e-01 8.91930575e-01] [8.26798128e-02 4.56238591e-01 8.91930575e-01]] cellpar = Cell([[10.749875163673602, -1.0884463999595985e-16, -2.1133031717886677e-16], [-5.3749375818368, 9.30966497925274, -3.793514419960998e-16], [6.755776333485495e-16, 1.1554163285849177e-15, 16.284542148172488]]) forces = [[ 1.29055593e-26 2.20719177e-26 3.11083603e-10] [-1.29055593e-26 -2.20719177e-26 -3.11083603e-10] [ 1.29055593e-26 2.20719177e-26 3.11083603e-10] [-1.29055593e-26 -2.20719177e-26 -3.11083603e-10] [ 1.29055593e-26 2.20719177e-26 3.11083603e-10] [-1.29055593e-26 -2.20719177e-26 -3.11083603e-10] [-1.29055593e-26 -2.20719177e-26 -3.11083603e-10] [ 1.29055593e-26 2.20719177e-26 3.11083603e-10] [-1.29055593e-26 -2.20719177e-26 -3.11083603e-10] [ 1.29055593e-26 2.20719177e-26 3.11083603e-10] [-1.29055593e-26 -2.20719177e-26 -3.11083603e-10] [ 1.29055593e-26 2.20719177e-26 3.11083603e-10] [ 3.88692586e-26 9.62723652e-11 1.03555485e-10] [-8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-3.88692586e-26 -9.62723652e-11 -1.03555485e-10] [-8.33743140e-11 4.81361826e-11 -1.03555485e-10] [ 3.24069101e-26 9.62723652e-11 1.03555485e-10] [-8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-3.24069101e-26 -9.62723652e-11 -1.03555485e-10] [-8.33743140e-11 4.81361826e-11 -1.03555485e-10] [ 2.37232301e-26 9.62723652e-11 1.03555485e-10] [-8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-2.37232301e-26 -9.62723652e-11 -1.03555485e-10] [-8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-3.24069101e-26 -9.62723652e-11 -1.03555485e-10] [ 8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 3.24069101e-26 9.62723652e-11 1.03555485e-10] [ 8.33743140e-11 -4.81361826e-11 1.03555485e-10] [-2.37232301e-26 -9.62723652e-11 -1.03555485e-10] [ 8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 2.37232301e-26 9.62723652e-11 1.03555485e-10] [ 8.33743140e-11 -4.81361826e-11 1.03555485e-10] [-2.37232301e-26 -9.62723652e-11 -1.03555485e-10] [ 8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-8.33743140e-11 4.81361826e-11 -1.03555485e-10] [-8.33743140e-11 -4.81361826e-11 1.03555485e-10] [ 2.37232301e-26 9.62723652e-11 1.03555485e-10] [ 8.33743140e-11 -4.81361826e-11 1.03555485e-10]] stress = [ 3.98195208e-13 3.98195208e-13 2.18126322e-12 -6.42394766e-28 -2.25746169e-28 7.58204662e-29] energy per atom = -4.879999999999997 =============================================== 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