element(s): ['H', 'N'] AFLOW prototype label: AB_oP32_53_2i_abegh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['8.9942', '0.42477374', '0.96531098', '0.86806826', '0.45184389', '0.11761711', '0.62639135', '0.70819501', '0.29333249', '0.33788329', '0.66494069', '0.60870673', '0.20597574'] Parameter values for parameter set 1: ['9.7071', '0.40766037', '1.0167918', '0.87776534', '0.093025559', '0.11100877', '0.61177555', '0.70809198', '0.22747052', '0.3296366', '0.66950361', '0.95135091', '0.20782446'] Parameter values for parameter set 2: ['9.0713', '0.43012578', '0.93858653', '0.86922564', '0.43623501', '0.14458606', '0.62258857', '0.7086024', '0.2804313', '0.33974928', '0.6657556', '0.59030142', '0.20543721'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.70819501 0.29333249 0.33788329] [0.66494069 0.60870673 0.20597574] [0. 0. 0. ] [0.5 0. 0. ] [0.86806826 0. 0. ] [0.25 0.45184389 0.25 ] [0. 0.11761711 0.62639135]] spacegroup = 53 cell = [[8.9942, 0, 0], [0, 3.8205, 0], [0, 0, 8.6822]] ========================================= Step Time Energy fmax BFGS: 0 11:00:22 -111.205451 19.143443 BFGS: 1 11:00:22 -116.674798 5.002712 BFGS: 2 11:00:22 -117.038069 1.953916 BFGS: 3 11:00:22 -116.627965 33.381024 BFGS: 4 11:00:22 -116.907832 4.477954 BFGS: 5 11:00:23 -114.929879 58.383515 BFGS: 6 11:00:23 -116.950385 3.900892 BFGS: 7 11:00:23 -116.981711 3.500262 BFGS: 8 11:00:23 -116.776480 31.837839 BFGS: 9 11:00:23 -117.016461 3.083914 BFGS: 10 11:00:23 -117.041934 2.723388 BFGS: 11 11:00:23 -116.851026 28.784340 BFGS: 12 11:00:23 -117.065466 2.345354 BFGS: 13 11:00:23 -117.076569 1.974733 BFGS: 14 11:00:23 -117.068164 12.996766 BFGS: 15 11:00:23 -117.105566 1.265949 BFGS: 16 11:00:23 -117.120570 0.672427 BFGS: 17 11:00:23 -117.086277 13.997308 BFGS: 18 11:00:23 -117.134635 0.237241 BFGS: 19 11:00:23 -117.142536 0.376946 BFGS: 20 11:00:23 -117.149041 9.464772 BFGS: 21 11:00:24 -117.161751 1.028015 BFGS: 22 11:00:24 -117.172088 1.437160 BFGS: 23 11:00:24 -117.177871 10.183421 BFGS: 24 11:00:24 -117.197166 1.951988 BFGS: 25 11:00:24 -117.209010 2.156906 BFGS: 26 11:00:24 -117.246169 6.648182 BFGS: 27 11:00:24 -117.274794 3.904339 BFGS: 28 11:00:24 -117.313661 8.533255 BFGS: 29 11:00:24 -117.382325 6.805351 BFGS: 30 11:00:24 -117.448438 2.458530 BFGS: 31 11:00:24 -117.489539 3.119040 BFGS: 32 11:00:24 -117.523475 5.794913 BFGS: 33 11:00:24 -117.565752 5.152580 BFGS: 34 11:00:24 -117.604749 3.697361 BFGS: 35 11:00:25 -117.634146 4.455044 BFGS: 36 11:00:25 -117.671727 2.921227 BFGS: 37 11:00:25 -117.698855 3.273757 BFGS: 38 11:00:25 -117.726157 2.863065 BFGS: 39 11:00:25 -117.753370 2.582408 BFGS: 40 11:00:25 -117.779619 2.099338 BFGS: 41 11:00:25 -117.802138 1.617523 BFGS: 42 11:00:25 -117.820221 1.206862 BFGS: 43 11:00:25 -117.834322 0.840275 BFGS: 44 11:00:25 -117.844163 0.559319 BFGS: 45 11:00:25 -117.848421 0.148607 BFGS: 46 11:00:25 -117.850496 0.093909 BFGS: 47 11:00:25 -117.851664 0.216072 BFGS: 48 11:00:25 -117.853058 0.114999 BFGS: 49 11:00:25 -117.855766 0.075785 BFGS: 50 11:00:25 -117.854724 0.130678 BFGS: 51 11:00:25 -117.856954 0.199190 BFGS: 52 11:00:26 -117.858234 0.131581 BFGS: 53 11:00:26 -117.858916 0.123192 BFGS: 54 11:00:26 -117.859755 0.097528 BFGS: 55 11:00:26 -117.861695 0.245951 BFGS: 56 11:00:26 -117.866695 0.385448 BFGS: 57 11:00:26 -117.875183 0.443819 BFGS: 58 11:00:26 -117.883076 0.518233 BFGS: 59 11:00:26 -117.888245 0.469502 BFGS: 60 11:00:26 -117.890774 0.301809 BFGS: 61 11:00:26 -117.891526 0.338837 BFGS: 62 11:00:26 -117.892077 0.359329 BFGS: 63 11:00:26 -117.892340 0.325455 BFGS: 64 11:00:26 -117.892552 0.275182 BFGS: 65 11:00:26 -117.892833 0.290940 BFGS: 66 11:00:26 -117.893519 0.239317 BFGS: 67 11:00:26 -117.895211 0.111705 BFGS: 68 11:00:26 -117.903621 0.149969 BFGS: 69 11:00:26 -117.906959 0.333938 BFGS: 70 11:00:27 -117.910617 0.485462 BFGS: 71 11:00:27 -117.915124 0.602223 BFGS: 72 11:00:27 -117.920026 0.680717 BFGS: 73 11:00:27 -117.923632 0.726696 BFGS: 74 11:00:27 -117.929119 0.741774 BFGS: 75 11:00:27 -117.932357 0.722755 BFGS: 76 11:00:27 -117.935524 0.675766 BFGS: 77 11:00:27 -117.938609 0.596242 BFGS: 78 11:00:27 -117.941755 0.486324 BFGS: 79 11:00:27 -117.944863 0.377290 BFGS: 80 11:00:27 -117.948051 0.353583 BFGS: 81 11:00:27 -117.951112 0.418738 BFGS: 82 11:00:27 -117.954272 0.354912 BFGS: 83 11:00:27 -117.957180 0.449364 BFGS: 84 11:00:27 -117.960235 0.459671 BFGS: 85 11:00:28 -117.962611 0.535622 BFGS: 86 11:00:28 -117.965122 0.545847 BFGS: 87 11:00:28 -117.966105 0.382478 BFGS: 88 11:00:28 -117.966974 0.127658 BFGS: 89 11:00:28 -117.967290 0.091392 BFGS: 90 11:00:28 -117.967526 0.093805 BFGS: 91 11:00:28 -117.967889 0.146488 BFGS: 92 11:00:28 -117.968627 0.243864 BFGS: 93 11:00:28 -117.970032 0.364082 BFGS: 94 11:00:28 -117.972915 0.512879 BFGS: 95 11:00:28 -117.978644 0.636386 BFGS: 96 11:00:28 -117.984837 0.687114 BFGS: 97 11:00:28 -117.989580 0.637216 BFGS: 98 11:00:28 -117.993628 0.533611 BFGS: 99 11:00:28 -117.995940 0.363577 BFGS: 100 11:00:28 -117.997488 0.701650 BFGS: 101 11:00:28 -117.999053 0.302082 BFGS: 102 11:00:28 -118.000138 0.243205 BFGS: 103 11:00:28 -118.003394 0.245900 BFGS: 104 11:00:29 -118.004695 0.318054 BFGS: 105 11:00:29 -118.005892 0.317948 BFGS: 106 11:00:29 -118.007094 0.337334 BFGS: 107 11:00:29 -118.009419 0.249197 BFGS: 108 11:00:29 -118.010377 0.384857 BFGS: 109 11:00:29 -118.011453 0.127045 BFGS: 110 11:00:29 -118.010813 0.329289 BFGS: 111 11:00:29 -118.006534 0.046457 BFGS: 112 11:00:29 -118.006622 0.023320 BFGS: 113 11:00:29 -118.006604 0.014497 BFGS: 114 11:00:29 -118.006550 0.012555 BFGS: 115 11:00:29 -118.006538 0.011954 BFGS: 116 11:00:29 -118.006511 0.011139 BFGS: 117 11:00:29 -118.006505 0.019246 BFGS: 118 11:00:29 -118.006509 0.030588 BFGS: 119 11:00:29 -118.006565 0.052307 BFGS: 120 11:00:29 -118.006744 0.089149 BFGS: 121 11:00:29 -118.007133 0.126735 BFGS: 122 11:00:29 -118.007592 0.147284 BFGS: 123 11:00:29 -118.008148 0.158561 BFGS: 124 11:00:30 -118.008695 0.162404 BFGS: 125 11:00:30 -118.009312 0.161398 BFGS: 126 11:00:30 -118.009928 0.155986 BFGS: 127 11:00:30 -118.010571 0.146858 BFGS: 128 11:00:30 -118.011189 0.135342 BFGS: 129 11:00:30 -118.018268 0.106001 BFGS: 130 11:00:30 -118.011278 0.112593 BFGS: 131 11:00:30 -118.018278 0.095026 BFGS: 132 11:00:30 -118.018737 0.084073 BFGS: 133 11:00:30 -118.019115 0.098491 BFGS: 134 11:00:30 -118.023405 0.060225 BFGS: 135 11:00:30 -118.023655 0.093230 BFGS: 136 11:00:30 -118.023706 0.041479 BFGS: 137 11:00:30 -118.023757 0.054774 BFGS: 138 11:00:30 -118.023854 0.014736 BFGS: 139 11:00:30 -118.023867 0.004338 BFGS: 140 11:00:30 -118.023866 0.003348 BFGS: 141 11:00:30 -118.023862 0.003935 BFGS: 142 11:00:30 -118.023860 0.003882 BFGS: 143 11:00:30 -118.023860 0.003515 BFGS: 144 11:00:31 -118.023864 0.003452 BFGS: 145 11:00:31 -118.023872 0.007767 BFGS: 146 11:00:31 -118.023883 0.008913 BFGS: 147 11:00:31 -118.023891 0.005437 BFGS: 148 11:00:31 -118.023895 0.003020 BFGS: 149 11:00:31 -118.023898 0.006704 BFGS: 150 11:00:31 -118.023901 0.017023 BFGS: 151 11:00:31 -118.023908 0.033412 BFGS: 152 11:00:31 -118.023924 0.059421 BFGS: 153 11:00:31 -118.023964 0.098810 BFGS: 154 11:00:31 -118.024044 0.141756 BFGS: 155 11:00:31 -118.024135 0.161793 BFGS: 156 11:00:31 -118.019990 0.167219 BFGS: 157 11:00:31 -118.020094 0.133100 BFGS: 158 11:00:31 -118.013771 0.084107 BFGS: 159 11:00:31 -118.020433 0.056587 BFGS: 160 11:00:31 -118.020562 0.023378 BFGS: 161 11:00:31 -118.020662 0.003938 BFGS: 162 11:00:31 -118.020733 0.025801 BFGS: 163 11:00:31 -118.020767 0.041480 BFGS: 164 11:00:32 -118.020789 0.050845 BFGS: 165 11:00:32 -118.020796 0.053643 BFGS: 166 11:00:32 -118.020788 0.047009 BFGS: 167 11:00:32 -118.020782 0.032329 BFGS: 168 11:00:32 -118.020780 0.010471 BFGS: 169 11:00:32 -118.020784 0.006078 BFGS: 170 11:00:32 -118.020788 0.011207 BFGS: 171 11:00:32 -118.020791 0.011908 BFGS: 172 11:00:32 -118.020788 0.008001 BFGS: 173 11:00:32 -118.020785 0.005111 BFGS: 174 11:00:32 -118.020779 0.001686 BFGS: 175 11:00:32 -118.020780 0.000825 BFGS: 176 11:00:32 -118.020780 0.000371 BFGS: 177 11:00:32 -118.020780 0.000077 BFGS: 178 11:00:32 -118.020781 0.000012 BFGS: 179 11:00:32 -118.020781 0.000005 BFGS: 180 11:00:32 -118.020781 0.000000 BFGS: 181 11:00:32 -118.020781 0.000000 BFGS: 182 11:00:32 -118.020781 0.000000 BFGS: 183 11:00:32 -118.020781 0.000000 BFGS: 184 11:00:33 -118.020781 0.000000 BFGS: 185 11:00:33 -118.020781 0.000000 Minimization converged after 185 steps. Maximum force component: 6.725035509255117e-09 eV/Angstrom Maximum stress component: 1.4788444592679082e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.84637206e-01 4.07319670e-01 3.25289396e-01] [8.15362794e-01 5.92680330e-01 8.25289396e-01] [8.15362794e-01 4.07319670e-01 1.74710604e-01] [6.84637206e-01 5.92680330e-01 6.74710604e-01] [3.15362794e-01 5.92680330e-01 6.74710604e-01] [1.84637206e-01 4.07319670e-01 1.74710604e-01] [1.84637206e-01 5.92680330e-01 8.25289396e-01] [3.15362794e-01 4.07319670e-01 3.25289396e-01] [6.78339264e-01 7.05888622e-01 1.80675511e-01] [8.21660736e-01 2.94111378e-01 6.80675511e-01] [8.21660736e-01 7.05888622e-01 3.19324489e-01] [6.78339264e-01 2.94111378e-01 8.19324489e-01] [3.21660736e-01 2.94111378e-01 8.19324489e-01] [1.78339264e-01 7.05888622e-01 3.19324489e-01] [1.78339264e-01 2.94111378e-01 6.80675511e-01] [3.21660736e-01 7.05888622e-01 1.80675511e-01] [0.00000000e+00 1.00000000e+00 1.02298774e-16] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.02298774e-16] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [8.60256332e-01 1.00000000e+00 1.02298774e-16] [6.39743668e-01 1.00000000e+00 5.00000000e-01] [1.39743668e-01 1.00000000e+00 1.02298774e-16] [3.60256332e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 5.57003129e-01 2.50000000e-01] [2.50000000e-01 4.42996871e-01 7.50000000e-01] [7.50000000e-01 4.42996871e-01 7.50000000e-01] [7.50000000e-01 5.57003129e-01 2.50000000e-01] [1.64732624e-36 8.51671639e-01 6.29415915e-01] [5.00000000e-01 1.48328361e-01 1.29415915e-01] [5.00000000e-01 8.51671639e-01 8.70584085e-01] [0.00000000e+00 1.48328361e-01 3.70584085e-01]] cellpar = Cell([[8.965178146799218, 7.645967674564985e-35, 0.0], [-5.198414230762912e-35, 4.070304410058839, 0.0], [0.0, 0.0, 8.48290670133024]]) forces = [[ 2.33072295e-09 3.86538600e-09 -2.19168928e-09] [-2.33072295e-09 -3.86538600e-09 -2.19168928e-09] [-2.33072295e-09 3.86538600e-09 2.19168928e-09] [ 2.33072295e-09 -3.86538600e-09 2.19168928e-09] [-2.33072295e-09 -3.86538600e-09 2.19168928e-09] [ 2.33072295e-09 3.86538600e-09 2.19168928e-09] [ 2.33072295e-09 -3.86538600e-09 -2.19168928e-09] [-2.33072295e-09 3.86538600e-09 -2.19168928e-09] [ 1.44940348e-09 -2.45446975e-09 1.32339036e-09] [-1.44940348e-09 2.45446975e-09 1.32339036e-09] [-1.44940348e-09 -2.45446975e-09 -1.32339036e-09] [ 1.44940348e-09 2.45446975e-09 -1.32339036e-09] [-1.44940348e-09 2.45446975e-09 -1.32339036e-09] [ 1.44940348e-09 -2.45446975e-09 -1.32339036e-09] [ 1.44940348e-09 2.45446975e-09 1.32339036e-09] [-1.44940348e-09 -2.45446975e-09 1.32339036e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.30702784e-10 -7.93751477e-45 0.00000000e+00] [ 9.30702784e-10 7.93751477e-45 0.00000000e+00] [ 9.30702784e-10 7.93751477e-45 0.00000000e+00] [-9.30702784e-10 -7.93751477e-45 0.00000000e+00] [-3.62100662e-27 -1.79404240e-09 -4.28277341e-28] [ 3.62100662e-27 1.79404240e-09 0.00000000e+00] [ 3.62100662e-27 1.79404240e-09 4.28277341e-28] [-3.62100662e-27 -1.79404240e-09 0.00000000e+00] [ 6.64017915e-44 -5.19919138e-09 6.72503551e-09] [-6.64017915e-44 5.19919138e-09 6.72503551e-09] [ 6.64017915e-44 -5.19919138e-09 -6.72503551e-09] [-6.64017915e-44 5.19919138e-09 -6.72503551e-09]] stress = [-7.05151991e-11 -1.47884446e-10 -1.40473672e-10 0.00000000e+00 0.00000000e+00 -1.08089778e-32] energy per atom = -3.6358629721008255 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.70809198 0.22747052 0.3296366 ] [0.66950361 0.95135091 0.20782446] [0. 0. 0. ] [0.5 0. 0. ] [0.87776534 0. 0. ] [0.25 0.09302556 0.25 ] [0. 0.11100877 0.61177555]] spacegroup = 53 cell = [[9.7071, 0, 0], [0, 3.9572, 0], [0, 0, 9.8701]] ========================================= Step Time Energy fmax BFGS: 0 11:00:35 -108.906106 19.216446 BFGS: 1 11:00:35 -114.355332 4.892985 BFGS: 2 11:00:35 -114.764852 1.424104 BFGS: 3 11:00:35 -114.787717 1.671049 BFGS: 4 11:00:35 -114.708896 4.762927 BFGS: 5 11:00:35 -114.876648 2.115765 BFGS: 6 11:00:35 -114.856053 14.775920 BFGS: 7 11:00:36 -114.955943 1.357831 BFGS: 8 11:00:36 -115.009967 1.027226 BFGS: 9 11:00:36 -115.127172 0.990908 BFGS: 10 11:00:36 -115.173762 10.994985 BFGS: 11 11:00:36 -115.237102 1.803835 BFGS: 12 11:00:36 -115.316118 1.644055 BFGS: 13 11:00:36 -115.385476 2.700390 BFGS: 14 11:00:36 -115.411559 12.127191 BFGS: 15 11:00:36 -115.540042 2.581742 BFGS: 16 11:00:36 -115.617099 3.961585 BFGS: 17 11:00:36 -115.708225 3.404726 BFGS: 18 11:00:36 -115.796983 2.450389 BFGS: 19 11:00:36 -115.878075 1.905207 BFGS: 20 11:00:36 -115.951696 0.825308 BFGS: 21 11:00:36 -115.997557 0.297952 BFGS: 22 11:00:36 -116.020613 0.681451 BFGS: 23 11:00:36 -116.026974 0.813763 BFGS: 24 11:00:36 -116.043086 1.140721 BFGS: 25 11:00:36 -116.067146 1.480083 BFGS: 26 11:00:37 -116.097269 1.771413 BFGS: 27 11:00:37 -116.129175 1.941410 BFGS: 28 11:00:37 -116.159462 1.987658 BFGS: 29 11:00:37 -116.182696 1.899938 BFGS: 30 11:00:37 -116.196663 1.664887 BFGS: 31 11:00:37 -116.214548 1.266250 BFGS: 32 11:00:37 -116.230615 0.714871 BFGS: 33 11:00:37 -116.248250 0.137303 BFGS: 34 11:00:37 -116.259272 1.033940 BFGS: 35 11:00:37 -116.276771 0.252330 BFGS: 36 11:00:37 -116.311838 6.218689 BFGS: 37 11:00:37 -116.363660 5.767311 BFGS: 38 11:00:37 -116.407335 8.189189 BFGS: 39 11:00:37 -116.457676 8.316766 BFGS: 40 11:00:37 -116.503567 9.034787 BFGS: 41 11:00:38 -116.558480 9.191122 BFGS: 42 11:00:38 -116.606569 8.577647 BFGS: 43 11:00:38 -116.653881 9.074073 BFGS: 44 11:00:38 -116.702814 8.067124 BFGS: 45 11:00:38 -116.750439 8.360957 BFGS: 46 11:00:38 -116.801411 7.198245 BFGS: 47 11:00:38 -116.845720 7.196793 BFGS: 48 11:00:38 -116.890970 6.107319 BFGS: 49 11:00:38 -116.930791 5.903564 BFGS: 50 11:00:38 -116.978281 4.892533 BFGS: 51 11:00:38 -117.021500 4.605961 BFGS: 52 11:00:38 -117.070965 3.600655 BFGS: 53 11:00:38 -117.115783 3.409751 BFGS: 54 11:00:38 -117.162269 2.338541 BFGS: 55 11:00:38 -117.208343 2.401602 BFGS: 56 11:00:38 -117.255973 1.096972 BFGS: 57 11:00:39 -117.299935 2.215333 BFGS: 58 11:00:39 -117.329535 1.075436 BFGS: 59 11:00:39 -117.363471 1.343768 BFGS: 60 11:00:39 -117.393789 1.947110 BFGS: 61 11:00:39 -117.421887 2.420159 BFGS: 62 11:00:39 -117.448132 2.734359 BFGS: 63 11:00:40 -117.468317 2.924976 BFGS: 64 11:00:40 -117.492348 2.998335 BFGS: 65 11:00:40 -117.517797 2.990304 BFGS: 66 11:00:40 -117.535906 2.861800 BFGS: 67 11:00:40 -117.560112 2.622392 BFGS: 68 11:00:40 -117.587620 2.267212 BFGS: 69 11:00:40 -117.610359 1.730038 BFGS: 70 11:00:40 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0.000001 BFGS: 9805 11:08:09 -118.991177 0.000001 BFGS: 9806 11:08:09 -118.991177 0.000002 BFGS: 9807 11:08:09 -118.991177 0.000001 BFGS: 9808 11:08:09 -118.991177 0.000001 BFGS: 9809 11:08:09 -118.991177 0.000002 BFGS: 9810 11:08:09 -118.991177 0.000001 BFGS: 9811 11:08:09 -118.991177 0.000001 BFGS: 9812 11:08:09 -118.991177 0.000001 BFGS: 9813 11:08:10 -118.991177 0.000001 BFGS: 9814 11:08:10 -118.991177 0.000001 BFGS: 9815 11:08:10 -118.991177 0.000001 BFGS: 9816 11:08:10 -118.991177 0.000001 BFGS: 9817 11:08:10 -118.991177 0.000001 BFGS: 9818 11:08:10 -118.991177 0.000000 BFGS: 9819 11:08:10 -118.991177 0.000000 BFGS: 9820 11:08:10 -118.991177 0.000002 BFGS: 9821 11:08:10 -118.991177 0.000000 BFGS: 9822 11:08:10 -118.991177 0.000001 BFGS: 9823 11:08:10 -118.991177 0.000001 BFGS: 9824 11:08:10 -118.991177 0.000001 BFGS: 9825 11:08:10 -118.991177 0.000001 BFGS: 9826 11:08:10 -118.991177 0.000001 BFGS: 9827 11:08:10 -118.991177 0.000001 BFGS: 9828 11:08:10 -118.991177 0.000001 BFGS: 9829 11:08:10 -118.991177 0.000001 BFGS: 9830 11:08:10 -118.991177 0.000001 BFGS: 9831 11:08:10 -118.991177 0.000001 BFGS: 9832 11:08:10 -118.991177 0.000001 BFGS: 9833 11:08:10 -118.991177 0.000001 BFGS: 9834 11:08:10 -118.991177 0.000000 BFGS: 9835 11:08:11 -118.991177 0.000001 BFGS: 9836 11:08:11 -118.991177 0.000002 BFGS: 9837 11:08:11 -118.991177 0.000001 BFGS: 9838 11:08:11 -118.991177 0.000001 BFGS: 9839 11:08:11 -118.991177 0.000001 BFGS: 9840 11:08:11 -118.991177 0.000000 BFGS: 9841 11:08:11 -118.991177 0.000001 BFGS: 9842 11:08:11 -118.991177 0.000001 BFGS: 9843 11:08:11 -118.991177 0.000001 BFGS: 9844 11:08:11 -118.991177 0.000000 BFGS: 9845 11:08:11 -118.991177 0.000001 BFGS: 9846 11:08:11 -118.991177 0.000000 BFGS: 9847 11:08:11 -118.991177 0.000001 BFGS: 9848 11:08:11 -118.991177 0.000001 BFGS: 9849 11:08:11 -118.991177 0.000001 BFGS: 9850 11:08:11 -118.991177 0.000000 BFGS: 9851 11:08:11 -118.991177 0.000000 BFGS: 9852 11:08:11 -118.991177 0.000000 BFGS: 9853 11:08:11 -118.991177 0.000000 BFGS: 9854 11:08:11 -118.991177 0.000000 BFGS: 9855 11:08:11 -118.991177 0.000001 BFGS: 9856 11:08:11 -118.991177 0.000000 BFGS: 9857 11:08:11 -118.991177 0.000000 BFGS: 9858 11:08:12 -118.991177 0.000000 BFGS: 9859 11:08:12 -118.991177 0.000000 BFGS: 9860 11:08:12 -118.991177 0.000001 BFGS: 9861 11:08:12 -118.991177 0.000000 BFGS: 9862 11:08:12 -118.991177 0.000000 BFGS: 9863 11:08:12 -118.991177 0.000001 BFGS: 9864 11:08:12 -118.991177 0.000000 BFGS: 9865 11:08:12 -118.991177 0.000002 BFGS: 9866 11:08:12 -118.991177 0.000000 BFGS: 9867 11:08:12 -118.991177 0.000002 BFGS: 9868 11:08:12 -118.991177 0.000001 BFGS: 9869 11:08:12 -118.991177 0.000001 BFGS: 9870 11:08:12 -118.991177 0.000001 BFGS: 9871 11:08:12 -118.991177 0.000002 BFGS: 9872 11:08:12 -118.991177 0.000001 BFGS: 9873 11:08:12 -118.991177 0.000001 BFGS: 9874 11:08:12 -118.991177 0.000002 BFGS: 9875 11:08:12 -118.991177 0.000001 BFGS: 9876 11:08:12 -118.991177 0.000001 BFGS: 9877 11:08:12 -118.991177 0.000001 BFGS: 9878 11:08:12 -118.991177 0.000001 BFGS: 9879 11:08:12 -118.991177 0.000001 BFGS: 9880 11:08:13 -118.991177 0.000001 BFGS: 9881 11:08:13 -118.991177 0.000001 BFGS: 9882 11:08:13 -118.991177 0.000001 BFGS: 9883 11:08:13 -118.991177 0.000002 BFGS: 9884 11:08:13 -118.991177 0.000002 BFGS: 9885 11:08:13 -118.991177 0.000001 BFGS: 9886 11:08:13 -118.991177 0.000001 BFGS: 9887 11:08:13 -118.991177 0.000001 BFGS: 9888 11:08:13 -118.991177 0.000002 BFGS: 9889 11:08:13 -118.991177 0.000001 BFGS: 9890 11:08:13 -118.991177 0.000001 BFGS: 9891 11:08:13 -118.991177 0.000001 BFGS: 9892 11:08:13 -118.991177 0.000001 BFGS: 9893 11:08:13 -118.991177 0.000001 BFGS: 9894 11:08:13 -118.991177 0.000001 BFGS: 9895 11:08:13 -118.991177 0.000001 BFGS: 9896 11:08:13 -118.991177 0.000001 BFGS: 9897 11:08:13 -118.991177 0.000000 BFGS: 9898 11:08:13 -118.991177 0.000002 BFGS: 9899 11:08:13 -118.991177 0.000001 BFGS: 9900 11:08:13 -118.991177 0.000001 BFGS: 9901 11:08:13 -118.991177 0.000001 BFGS: 9902 11:08:14 -118.991177 0.000001 BFGS: 9903 11:08:14 -118.991177 0.000001 BFGS: 9904 11:08:14 -118.991177 0.000001 BFGS: 9905 11:08:14 -118.991177 0.000001 BFGS: 9906 11:08:14 -118.991177 0.000001 BFGS: 9907 11:08:14 -118.991177 0.000001 BFGS: 9908 11:08:14 -118.991177 0.000001 BFGS: 9909 11:08:14 -118.991177 0.000001 BFGS: 9910 11:08:14 -118.991177 0.000001 BFGS: 9911 11:08:14 -118.991177 0.000001 BFGS: 9912 11:08:14 -118.991177 0.000001 BFGS: 9913 11:08:14 -118.991177 0.000001 BFGS: 9914 11:08:14 -118.991177 0.000001 BFGS: 9915 11:08:14 -118.991177 0.000001 BFGS: 9916 11:08:14 -118.991177 0.000001 BFGS: 9917 11:08:14 -118.991177 0.000003 BFGS: 9918 11:08:14 -118.991177 0.000001 BFGS: 9919 11:08:14 -118.991177 0.000000 BFGS: 9920 11:08:14 -118.991177 0.000002 BFGS: 9921 11:08:14 -118.991177 0.000000 BFGS: 9922 11:08:14 -118.991177 0.000001 BFGS: 9923 11:08:14 -118.991177 0.000002 BFGS: 9924 11:08:15 -118.991177 0.000000 BFGS: 9925 11:08:15 -118.991177 0.000001 BFGS: 9926 11:08:15 -118.991177 0.000001 BFGS: 9927 11:08:15 -118.991177 0.000000 BFGS: 9928 11:08:15 -118.991177 0.000003 BFGS: 9929 11:08:15 -118.991177 0.000000 BFGS: 9930 11:08:15 -118.991177 0.000002 BFGS: 9931 11:08:15 -118.991177 0.000001 BFGS: 9932 11:08:15 -118.991177 0.000001 BFGS: 9933 11:08:15 -118.991177 0.000001 BFGS: 9934 11:08:15 -118.991177 0.000003 BFGS: 9935 11:08:15 -118.991177 0.000001 BFGS: 9936 11:08:15 -118.991177 0.000000 BFGS: 9937 11:08:15 -118.991177 0.000001 BFGS: 9938 11:08:15 -118.991177 0.000001 BFGS: 9939 11:08:15 -118.991177 0.000001 BFGS: 9940 11:08:15 -118.991177 0.000001 BFGS: 9941 11:08:15 -118.991177 0.000001 BFGS: 9942 11:08:15 -118.991177 0.000001 BFGS: 9943 11:08:15 -118.991177 0.000001 BFGS: 9944 11:08:15 -118.991177 0.000001 BFGS: 9945 11:08:15 -118.991177 0.000002 BFGS: 9946 11:08:15 -118.991177 0.000001 BFGS: 9947 11:08:16 -118.991177 0.000001 BFGS: 9948 11:08:16 -118.991177 0.000001 BFGS: 9949 11:08:16 -118.991177 0.000001 BFGS: 9950 11:08:16 -118.991177 0.000001 BFGS: 9951 11:08:16 -118.991177 0.000001 BFGS: 9952 11:08:16 -118.991177 0.000003 BFGS: 9953 11:08:16 -118.991177 0.000002 BFGS: 9954 11:08:16 -118.991177 0.000000 BFGS: 9955 11:08:16 -118.991177 0.000001 BFGS: 9956 11:08:16 -118.991177 0.000003 BFGS: 9957 11:08:16 -118.991177 0.000002 BFGS: 9958 11:08:16 -118.991177 0.000002 BFGS: 9959 11:08:16 -118.991177 0.000000 BFGS: 9960 11:08:16 -118.991177 0.000000 BFGS: 9961 11:08:16 -118.991177 0.000001 BFGS: 9962 11:08:16 -118.991177 0.000001 BFGS: 9963 11:08:16 -118.991177 0.000000 BFGS: 9964 11:08:16 -118.991177 0.000001 BFGS: 9965 11:08:16 -118.991177 0.000000 BFGS: 9966 11:08:16 -118.991177 0.000001 BFGS: 9967 11:08:16 -118.991177 0.000000 BFGS: 9968 11:08:16 -118.991177 0.000000 BFGS: 9969 11:08:17 -118.991177 0.000001 BFGS: 9970 11:08:17 -118.991177 0.000001 BFGS: 9971 11:08:17 -118.991177 0.000001 BFGS: 9972 11:08:17 -118.991177 0.000000 BFGS: 9973 11:08:17 -118.991177 0.000001 BFGS: 9974 11:08:17 -118.991177 0.000000 BFGS: 9975 11:08:17 -118.991177 0.000001 BFGS: 9976 11:08:17 -118.991177 0.000002 BFGS: 9977 11:08:17 -118.991177 0.000001 BFGS: 9978 11:08:17 -118.991177 0.000001 BFGS: 9979 11:08:17 -118.991177 0.000001 BFGS: 9980 11:08:17 -118.991177 0.000001 BFGS: 9981 11:08:17 -118.991177 0.000001 BFGS: 9982 11:08:17 -118.991177 0.000003 BFGS: 9983 11:08:17 -118.991177 0.000000 BFGS: 9984 11:08:17 -118.991177 0.000000 BFGS: 9985 11:08:17 -118.991177 0.000000 BFGS: 9986 11:08:17 -118.991177 0.000000 BFGS: 9987 11:08:17 -118.991177 0.000001 BFGS: 9988 11:08:17 -118.991177 0.000001 BFGS: 9989 11:08:17 -118.991177 0.000001 BFGS: 9990 11:08:17 -118.991177 0.000002 BFGS: 9991 11:08:18 -118.991177 0.000000 BFGS: 9992 11:08:18 -118.991177 0.000000 BFGS: 9993 11:08:18 -118.991177 0.000000 BFGS: 9994 11:08:18 -118.991177 0.000001 BFGS: 9995 11:08:18 -118.991177 0.000001 BFGS: 9996 11:08:18 -118.991177 0.000002 BFGS: 9997 11:08:18 -118.991177 0.000000 BFGS: 9998 11:08:18 -118.991177 0.000001 BFGS: 9999 11:08:18 -118.991177 0.000001 BFGS: 10000 11:08:18 -118.991177 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.690300657049993e-07 eV/Angstrom Maximum stress component: 1.1134082584669353e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.87283375e-01 5.88218226e-01 3.30585330e-01] [8.12716625e-01 4.11781774e-01 8.30585330e-01] [8.12716625e-01 5.88218226e-01 1.69414670e-01] [6.87283375e-01 4.11781774e-01 6.69414670e-01] [3.12716625e-01 4.11781774e-01 6.69414670e-01] [1.87283375e-01 5.88218226e-01 1.69414670e-01] [1.87283375e-01 4.11781774e-01 8.30585330e-01] [3.12716625e-01 5.88218226e-01 3.30585330e-01] [6.81766688e-01 2.89963923e-01 1.74649507e-01] [8.18233312e-01 7.10036077e-01 6.74649507e-01] [8.18233312e-01 2.89963923e-01 3.25350493e-01] [6.81766688e-01 7.10036077e-01 8.25350493e-01] [3.18233312e-01 7.10036077e-01 8.25350493e-01] [1.81766688e-01 2.89963923e-01 3.25350493e-01] [1.81766688e-01 7.10036077e-01 6.74649507e-01] [3.18233312e-01 2.89963923e-01 1.74649507e-01] [8.23775135e-67 2.80557724e-17 0.00000000e+00] [5.00000000e-01 2.80557724e-17 5.00000000e-01] [5.00000000e-01 2.80557724e-17 0.00000000e+00] [8.23775135e-67 2.80557724e-17 5.00000000e-01] [8.68770188e-01 2.80557724e-17 8.84012446e-37] [6.31229812e-01 2.80557724e-17 5.00000000e-01] [1.31229812e-01 2.80557724e-17 0.00000000e+00] [3.68770188e-01 2.80557724e-17 5.00000000e-01] [2.50000000e-01 4.38285623e-01 2.50000000e-01] [2.50000000e-01 5.61714377e-01 7.50000000e-01] [7.50000000e-01 5.61714377e-01 7.50000000e-01] [7.50000000e-01 4.38285623e-01 2.50000000e-01] [0.00000000e+00 2.77840585e-01 5.74561437e-01] [5.00000000e-01 7.22159415e-01 7.45614365e-02] [5.00000000e-01 2.77840585e-01 9.25438563e-01] [6.11621005e-36 7.22159415e-01 4.25438563e-01]] cellpar = Cell([[9.54570817916719, -3.943216496449135e-37, 0.0], [-3.116018122506123e-35, 4.007446687746828, 0.0], [0.0, 0.0, 7.843604531848713]]) forces = [[ 1.18212753e-08 -1.24393389e-08 -1.28716797e-08] [-1.18212753e-08 1.24393389e-08 -1.28716797e-08] [-1.18212753e-08 -1.24393389e-08 1.28716797e-08] [ 1.18212753e-08 1.24393389e-08 1.28716797e-08] [-1.18212753e-08 1.24393389e-08 1.28716797e-08] [ 1.18212753e-08 -1.24393389e-08 1.28716797e-08] [ 1.18212753e-08 1.24393389e-08 -1.28716797e-08] [-1.18212753e-08 -1.24393389e-08 -1.28716797e-08] [ 8.55152700e-09 6.02229043e-09 1.05811415e-08] [-8.55152700e-09 -6.02229043e-09 1.05811415e-08] [-8.55152700e-09 6.02229043e-09 -1.05811415e-08] [ 8.55152700e-09 -6.02229043e-09 -1.05811415e-08] [-8.55152700e-09 -6.02229043e-09 -1.05811415e-08] [ 8.55152700e-09 6.02229043e-09 -1.05811415e-08] [ 8.55152700e-09 -6.02229043e-09 1.05811415e-08] [-8.55152700e-09 6.02229043e-09 1.05811415e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.32916516e-08 5.49062037e-46 0.00000000e+00] [ 1.32916516e-08 -5.49062037e-46 0.00000000e+00] [ 1.32916516e-08 -5.49062037e-46 0.00000000e+00] [-1.32916516e-08 5.49062037e-46 0.00000000e+00] [ 7.75505753e-45 -9.97361966e-10 0.00000000e+00] [-7.75505753e-45 9.97361966e-10 0.00000000e+00] [-7.75505753e-45 9.97361966e-10 0.00000000e+00] [ 7.75505753e-45 -9.97361966e-10 0.00000000e+00] [ 5.97964691e-42 -7.69030066e-07 -4.29032838e-07] [-5.97964691e-42 7.69030066e-07 -4.29032838e-07] [ 5.97964691e-42 -7.69030066e-07 4.29032838e-07] [-5.97964691e-42 7.69030066e-07 4.29032838e-07]] stress = [-5.41375387e-10 1.11340826e-08 2.69821316e-09 0.00000000e+00 0.00000000e+00 2.16234228e-26] energy per atom = -3.6661878723765016 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.7086024 0.2804313 0.33974928] [0.6657556 0.59030142 0.20543721] [0. 0. 0. ] [0.5 0. 0. ] [0.86922564 0. 0. ] [0.25 0.43623501 0.25 ] [0. 0.14458606 0.62258857]] spacegroup = 53 cell = [[9.0713, 0, 0], [0, 3.9018, 0], [0, 0, 8.5142]] ========================================= Step Time Energy fmax BFGS: 0 11:08:30 -111.145078 19.147784 BFGS: 1 11:08:30 -116.594993 4.979421 BFGS: 2 11:08:30 -116.957750 1.859435 BFGS: 3 11:08:30 -116.714113 22.990775 BFGS: 4 11:08:31 -116.801260 4.741181 BFGS: 5 11:08:31 -115.173069 59.386598 BFGS: 6 11:08:31 -116.846816 4.140364 BFGS: 7 11:08:31 -116.879811 3.725994 BFGS: 8 11:08:31 -116.884892 16.595722 BFGS: 9 11:08:31 -116.937810 2.972816 BFGS: 10 11:08:31 -116.968836 2.360772 BFGS: 11 11:08:31 -116.961073 9.678827 BFGS: 12 11:08:31 -116.998117 1.407188 BFGS: 13 11:08:31 -117.009738 0.741394 BFGS: 14 11:08:32 -117.022704 1.738240 BFGS: 15 11:08:32 -117.027977 1.232627 BFGS: 16 11:08:32 -117.056732 0.181761 BFGS: 17 11:08:32 -117.101615 1.070333 BFGS: 18 11:08:32 -117.137716 2.087593 BFGS: 19 11:08:32 -117.124187 12.410439 BFGS: 20 11:08:32 -117.184606 1.832234 BFGS: 21 11:08:32 -117.219227 1.456639 BFGS: 22 11:08:32 -117.277829 2.011130 BFGS: 23 11:08:32 -117.309733 5.636289 BFGS: 24 11:08:32 -117.357409 3.397300 BFGS: 25 11:08:32 -117.382581 7.319671 BFGS: 26 11:08:32 -117.431594 4.847704 BFGS: 27 11:08:32 -117.480013 4.395345 BFGS: 28 11:08:32 -117.533354 2.757739 BFGS: 29 11:08:32 -117.571116 3.947237 BFGS: 30 11:08:32 -117.613307 2.920562 BFGS: 31 11:08:33 -117.644442 3.294153 BFGS: 32 11:08:33 -117.678981 2.643648 BFGS: 33 11:08:33 -117.707363 2.426535 BFGS: 34 11:08:33 -117.733928 1.976531 BFGS: 35 11:08:33 -117.757023 1.666519 BFGS: 36 11:08:33 -117.777395 1.308177 BFGS: 37 11:08:33 -117.794074 1.069214 BFGS: 38 11:08:33 -117.807019 0.792161 BFGS: 39 11:08:33 -117.814868 0.542203 BFGS: 40 11:08:33 -117.821941 0.343171 BFGS: 41 11:08:33 -117.825893 0.080465 BFGS: 42 11:08:33 -117.825964 0.461156 BFGS: 43 11:08:33 -117.827565 0.129562 BFGS: 44 11:08:33 -117.828438 0.099547 BFGS: 45 11:08:33 -117.832162 0.154710 BFGS: 46 11:08:33 -117.832894 0.189113 BFGS: 47 11:08:33 -117.833852 0.209807 BFGS: 48 11:08:33 -117.834090 0.163619 BFGS: 49 11:08:33 -117.834469 0.095909 BFGS: 50 11:08:33 -117.835450 0.217683 BFGS: 51 11:08:33 -117.838449 0.514676 BFGS: 52 11:08:33 -117.845245 0.693727 BFGS: 53 11:08:33 -117.849745 0.784101 BFGS: 54 11:08:34 -117.854506 0.807491 BFGS: 55 11:08:34 -117.859389 0.786701 BFGS: 56 11:08:34 -117.864192 0.733544 BFGS: 57 11:08:34 -117.868745 0.656519 BFGS: 58 11:08:34 -117.876245 0.560643 BFGS: 59 11:08:34 -117.879739 0.454395 BFGS: 60 11:08:34 -117.882901 0.340974 BFGS: 61 11:08:34 -117.885414 0.214895 BFGS: 62 11:08:34 -117.887317 0.255784 BFGS: 63 11:08:34 -117.890903 0.332167 BFGS: 64 11:08:34 -117.891598 0.363216 BFGS: 65 11:08:34 -117.893322 0.429462 BFGS: 66 11:08:34 -117.895363 0.448953 BFGS: 67 11:08:34 -117.897601 0.440404 BFGS: 68 11:08:34 -117.900213 0.349849 BFGS: 69 11:08:34 -117.901952 0.274666 BFGS: 70 11:08:34 -117.906288 0.356564 BFGS: 71 11:08:34 -117.910150 0.447336 BFGS: 72 11:08:34 -117.913801 0.470963 BFGS: 73 11:08:34 -117.922579 0.472031 BFGS: 74 11:08:34 -117.925810 0.438147 BFGS: 75 11:08:34 -117.931128 0.398690 BFGS: 76 11:08:35 -117.938575 0.331566 BFGS: 77 11:08:35 -117.941097 0.273703 BFGS: 78 11:08:35 -117.943522 0.192018 BFGS: 79 11:08:35 -117.946816 0.255254 BFGS: 80 11:08:35 -117.948749 0.200359 BFGS: 81 11:08:35 -117.952452 0.251638 BFGS: 82 11:08:35 -117.954305 0.187160 BFGS: 83 11:08:35 -117.955942 0.224489 BFGS: 84 11:08:35 -117.956706 0.175652 BFGS: 85 11:08:35 -117.956827 0.110771 BFGS: 86 11:08:35 -117.956941 0.111652 BFGS: 87 11:08:35 -117.957153 0.131797 BFGS: 88 11:08:35 -117.957542 0.174132 BFGS: 89 11:08:35 -117.958264 0.316522 BFGS: 90 11:08:35 -117.959632 0.474537 BFGS: 91 11:08:35 -117.961901 0.609644 BFGS: 92 11:08:35 -117.965318 0.707234 BFGS: 93 11:08:35 -117.966060 0.765356 BFGS: 94 11:08:35 -117.973839 0.789966 BFGS: 95 11:08:35 -117.979025 0.686371 BFGS: 96 11:08:36 -117.984267 0.680686 BFGS: 97 11:08:36 -117.988809 0.447642 BFGS: 98 11:08:36 -117.987018 0.867913 BFGS: 99 11:08:36 -117.989522 0.403311 BFGS: 100 11:08:36 -117.990781 0.415686 BFGS: 101 11:08:36 -117.993484 0.412552 BFGS: 102 11:08:36 -117.995563 0.424895 BFGS: 103 11:08:36 -117.997787 0.387288 BFGS: 104 11:08:36 -117.999300 0.326511 BFGS: 105 11:08:36 -118.000854 0.228763 BFGS: 106 11:08:36 -118.001604 0.275917 BFGS: 107 11:08:36 -118.002148 0.128852 BFGS: 108 11:08:36 -118.002388 0.181535 BFGS: 109 11:08:36 -118.002687 0.050132 BFGS: 110 11:08:36 -118.002899 0.075087 BFGS: 111 11:08:36 -118.004103 0.023182 BFGS: 112 11:08:36 -118.004096 0.014008 BFGS: 113 11:08:36 -118.004110 0.018415 BFGS: 114 11:08:36 -118.004135 0.023276 BFGS: 115 11:08:36 -118.004179 0.027986 BFGS: 116 11:08:36 -118.004291 0.043655 BFGS: 117 11:08:37 -118.004505 0.095296 BFGS: 118 11:08:37 -118.004931 0.176978 BFGS: 119 11:08:37 -118.005612 0.265892 BFGS: 120 11:08:37 -118.006374 0.321450 BFGS: 121 11:08:37 -118.007209 0.349311 BFGS: 122 11:08:37 -118.008088 0.356096 BFGS: 123 11:08:37 -118.008978 0.347365 BFGS: 124 11:08:37 -118.009818 0.328431 BFGS: 125 11:08:37 -118.009495 0.302779 BFGS: 126 11:08:37 -118.010230 0.274424 BFGS: 127 11:08:37 -118.010915 0.242412 BFGS: 128 11:08:37 -118.011540 0.204902 BFGS: 129 11:08:37 -118.012122 0.169040 BFGS: 130 11:08:37 -118.012585 0.128349 BFGS: 131 11:08:37 -118.017000 0.238800 BFGS: 132 11:08:37 -118.017363 0.223003 BFGS: 133 11:08:37 -118.024021 0.180895 BFGS: 134 11:08:37 -118.024187 0.051934 BFGS: 135 11:08:37 -118.017703 0.100330 BFGS: 136 11:08:37 -118.024173 0.150351 BFGS: 137 11:08:37 -118.024222 0.007600 BFGS: 138 11:08:37 -118.024343 0.005422 BFGS: 139 11:08:38 -118.024335 0.002126 BFGS: 140 11:08:38 -118.024333 0.002099 BFGS: 141 11:08:38 -118.024334 0.002087 BFGS: 142 11:08:38 -118.024337 0.002078 BFGS: 143 11:08:38 -118.024341 0.002066 BFGS: 144 11:08:38 -118.024347 0.002187 BFGS: 145 11:08:38 -118.024356 0.006063 BFGS: 146 11:08:38 -118.017878 0.028280 BFGS: 147 11:08:38 -118.024401 0.103323 BFGS: 148 11:08:38 -118.024402 0.028878 BFGS: 149 11:08:38 -118.024398 0.023423 BFGS: 150 11:08:38 -118.020128 0.006757 BFGS: 151 11:08:38 -118.013565 0.026546 BFGS: 152 11:08:38 -118.013643 0.032506 BFGS: 153 11:08:38 -118.020288 0.043385 BFGS: 154 11:08:38 -118.020360 0.048523 BFGS: 155 11:08:38 -118.020428 0.052113 BFGS: 156 11:08:38 -118.020492 0.054655 BFGS: 157 11:08:38 -118.020554 0.054753 BFGS: 158 11:08:38 -118.020614 0.051911 BFGS: 159 11:08:38 -118.020668 0.045722 BFGS: 160 11:08:38 -118.020711 0.039523 BFGS: 161 11:08:39 -118.020739 0.050064 BFGS: 162 11:08:39 -118.020757 0.033169 BFGS: 163 11:08:39 -118.020773 0.010117 BFGS: 164 11:08:39 -118.020781 0.001902 BFGS: 165 11:08:39 -118.020785 0.001630 BFGS: 166 11:08:39 -118.020786 0.001461 BFGS: 167 11:08:39 -118.020788 0.001368 BFGS: 168 11:08:39 -118.020789 0.001889 BFGS: 169 11:08:39 -118.020791 0.003294 BFGS: 170 11:08:39 -118.020793 0.004644 BFGS: 171 11:08:39 -118.020790 0.004355 BFGS: 172 11:08:39 -118.020785 0.002329 BFGS: 173 11:08:39 -118.020781 0.000453 BFGS: 174 11:08:39 -118.020781 0.000014 BFGS: 175 11:08:39 -118.020781 0.000031 BFGS: 176 11:08:39 -118.020781 0.000006 BFGS: 177 11:08:39 -118.020781 0.000001 BFGS: 178 11:08:39 -118.020781 0.000001 BFGS: 179 11:08:39 -118.020781 0.000000 BFGS: 180 11:08:39 -118.020781 0.000000 BFGS: 181 11:08:39 -118.020781 0.000000 BFGS: 182 11:08:39 -118.020781 0.000000 BFGS: 183 11:08:40 -118.020781 0.000000 BFGS: 184 11:08:40 -118.020781 0.000000 BFGS: 185 11:08:40 -118.020781 0.000000 BFGS: 186 11:08:40 -118.020781 0.000000 BFGS: 187 11:08:40 -118.020781 0.000000 BFGS: 188 11:08:40 -118.020781 0.000000 BFGS: 189 11:08:40 -118.020781 0.000000 BFGS: 190 11:08:40 -118.020781 0.000000 BFGS: 191 11:08:40 -118.020781 0.000000 BFGS: 192 11:08:40 -118.020781 0.000000 BFGS: 193 11:08:40 -118.020781 0.000000 Minimization converged after 193 steps. Maximum force component: 1.77548474037418e-09 eV/Angstrom Maximum stress component: 1.1063899028163683e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.84637206e-01 4.07319669e-01 3.25289395e-01] [8.15362794e-01 5.92680331e-01 8.25289395e-01] [8.15362794e-01 4.07319669e-01 1.74710605e-01] [6.84637206e-01 5.92680331e-01 6.74710605e-01] [3.15362794e-01 5.92680331e-01 6.74710605e-01] [1.84637206e-01 4.07319669e-01 1.74710605e-01] [1.84637206e-01 5.92680331e-01 8.25289395e-01] [3.15362794e-01 4.07319669e-01 3.25289395e-01] [6.78339264e-01 7.05888622e-01 1.80675511e-01] [8.21660736e-01 2.94111378e-01 6.80675511e-01] [8.21660736e-01 7.05888622e-01 3.19324489e-01] [6.78339264e-01 2.94111378e-01 8.19324489e-01] [3.21660736e-01 2.94111378e-01 8.19324489e-01] [1.78339264e-01 7.05888622e-01 3.19324489e-01] [1.78339264e-01 2.94111378e-01 6.80675511e-01] [3.21660736e-01 7.05888622e-01 1.80675511e-01] [1.00000000e+00 5.83222215e-67 1.04317308e-16] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.04317308e-16] [1.00000000e+00 5.83222215e-67 5.00000000e-01] [8.60256332e-01 0.00000000e+00 1.04317308e-16] [6.39743668e-01 0.00000000e+00 5.00000000e-01] [1.39743668e-01 0.00000000e+00 1.04317308e-16] [3.60256332e-01 2.52093066e-34 5.00000000e-01] [2.50000000e-01 5.57003129e-01 2.50000000e-01] [2.50000000e-01 4.42996871e-01 7.50000000e-01] [7.50000000e-01 4.42996871e-01 7.50000000e-01] [7.50000000e-01 5.57003129e-01 2.50000000e-01] [1.00000000e+00 8.51671642e-01 6.29415915e-01] [5.00000000e-01 1.48328358e-01 1.29415915e-01] [5.00000000e-01 8.51671642e-01 8.70584085e-01] [1.00000000e+00 1.48328358e-01 3.70584085e-01]] cellpar = Cell([[8.96517815063427, -2.0073123832837534e-34, 0.0], [1.676536945301039e-34, 4.070304380922278, 0.0], [0.0, 0.0, 8.482906752771486]]) forces = [[ 1.14442825e-09 1.47558614e-09 -8.75051323e-10] [-1.14442825e-09 -1.47558614e-09 -8.75051323e-10] [-1.14442825e-09 1.47558614e-09 8.75051323e-10] [ 1.14442825e-09 -1.47558614e-09 8.75051323e-10] [-1.14442825e-09 -1.47558614e-09 8.75051323e-10] [ 1.14442825e-09 1.47558614e-09 8.75051323e-10] [ 1.14442825e-09 -1.47558614e-09 -8.75051323e-10] [-1.14442825e-09 1.47558614e-09 -8.75051323e-10] [ 1.54446183e-09 -1.64978555e-09 1.35567558e-09] [-1.54446183e-09 1.64978555e-09 1.35567558e-09] [-1.54446183e-09 -1.64978555e-09 -1.35567558e-09] [ 1.54446183e-09 1.64978555e-09 -1.35567558e-09] [-1.54446183e-09 1.64978555e-09 -1.35567558e-09] [ 1.54446183e-09 -1.64978555e-09 -1.35567558e-09] [ 1.54446183e-09 1.64978555e-09 1.35567558e-09] [-1.54446183e-09 -1.64978555e-09 1.35567558e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.50354266e-09 -2.00681500e-31 0.00000000e+00] [ 1.50354266e-09 -3.36644710e-44 0.00000000e+00] [ 1.50354266e-09 4.01363000e-31 0.00000000e+00] [-1.50354266e-09 -4.01363000e-31 0.00000000e+00] [ 1.44840265e-26 6.78349266e-10 1.71310938e-27] [ 1.44840265e-26 -6.78349266e-10 0.00000000e+00] [-1.44840265e-26 -6.78349266e-10 -1.71310938e-27] [-1.44840265e-26 6.78349266e-10 0.00000000e+00] [ 3.04522904e-44 7.39322156e-10 -1.77548474e-09] [-3.04522904e-44 -7.39322156e-10 -1.77548474e-09] [ 3.04522904e-44 7.39322156e-10 1.77548474e-09] [-3.04522904e-44 -7.39322156e-10 1.77548474e-09]] stress = [-1.71089795e-11 -2.15427828e-11 1.10638990e-10 0.00000000e+00 0.00000000e+00 -1.08089778e-32] energy per atom = -3.635862972121615 =============================================== Parameter sets [0, 2] 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