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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 14:42:00 -111.205451 19.143443 BFGS: 1 14:42:00 -116.674798 5.002712 BFGS: 2 14:42:00 -117.038069 1.953916 BFGS: 3 14:42:00 -116.627965 33.381023 BFGS: 4 14:42:00 -116.907832 4.477954 BFGS: 5 14:42:00 -114.929879 58.383516 BFGS: 6 14:42:00 -116.950385 3.900892 BFGS: 7 14:42:00 -116.981711 3.500262 BFGS: 8 14:42:00 -116.776480 31.837860 BFGS: 9 14:42:01 -117.016461 3.083915 BFGS: 10 14:42:01 -117.041934 2.723388 BFGS: 11 14:42:01 -116.851026 28.784311 BFGS: 12 14:42:01 -117.065466 2.345354 BFGS: 13 14:42:01 -117.076569 1.974733 BFGS: 14 14:42:01 -117.068164 12.996777 BFGS: 15 14:42:01 -117.105566 1.265949 BFGS: 16 14:42:01 -117.120570 0.672428 BFGS: 17 14:42:01 -117.086275 13.997439 BFGS: 18 14:42:02 -117.134634 0.237243 BFGS: 19 14:42:02 -117.142536 0.376940 BFGS: 20 14:42:02 -117.149042 9.464696 BFGS: 21 14:42:02 -117.161751 1.028016 BFGS: 22 14:42:02 -117.172088 1.437164 BFGS: 23 14:42:02 -117.177871 10.183506 BFGS: 24 14:42:02 -117.197166 1.951984 BFGS: 25 14:42:02 -117.209010 2.156903 BFGS: 26 14:42:02 -117.246169 6.648173 BFGS: 27 14:42:02 -117.274793 3.904346 BFGS: 28 14:42:02 -117.313661 8.533245 BFGS: 29 14:42:02 -117.382324 6.805363 BFGS: 30 14:42:02 -117.448438 2.458527 BFGS: 31 14:42:03 -117.489539 3.119017 BFGS: 32 14:42:03 -117.523475 5.794929 BFGS: 33 14:42:03 -117.565752 5.152626 BFGS: 34 14:42:03 -117.604748 3.697349 BFGS: 35 14:42:03 -117.634145 4.455113 BFGS: 36 14:42:03 -117.671726 2.921264 BFGS: 37 14:42:03 -117.698854 3.273962 BFGS: 38 14:42:03 -117.726156 2.863087 BFGS: 39 14:42:03 -117.753369 2.582536 BFGS: 40 14:42:03 -117.779617 2.099492 BFGS: 41 14:42:03 -117.802137 1.617636 BFGS: 42 14:42:03 -117.820220 1.206937 BFGS: 43 14:42:04 -117.834322 0.840327 BFGS: 44 14:42:04 -117.844163 0.559347 BFGS: 45 14:42:04 -117.848421 0.148635 BFGS: 46 14:42:04 -117.850496 0.093872 BFGS: 47 14:42:04 -117.851664 0.216015 BFGS: 48 14:42:04 -117.853059 0.114958 BFGS: 49 14:42:04 -117.855766 0.075790 BFGS: 50 14:42:04 -117.854724 0.130569 BFGS: 51 14:42:04 -117.856954 0.199108 BFGS: 52 14:42:04 -117.858234 0.131589 BFGS: 53 14:42:04 -117.858916 0.123200 BFGS: 54 14:42:04 -117.859755 0.097473 BFGS: 55 14:42:04 -117.861695 0.245869 BFGS: 56 14:42:04 -117.866695 0.385371 BFGS: 57 14:42:04 -117.875183 0.443863 BFGS: 58 14:42:04 -117.883076 0.518284 BFGS: 59 14:42:05 -117.888246 0.469538 BFGS: 60 14:42:05 -117.890774 0.301828 BFGS: 61 14:42:05 -117.891526 0.338842 BFGS: 62 14:42:05 -117.892077 0.359346 BFGS: 63 14:42:05 -117.892340 0.325472 BFGS: 64 14:42:05 -117.892552 0.275168 BFGS: 65 14:42:05 -117.892833 0.290912 BFGS: 66 14:42:05 -117.893518 0.239277 BFGS: 67 14:42:05 -117.895211 0.111712 BFGS: 68 14:42:05 -117.903621 0.150034 BFGS: 69 14:42:05 -117.906959 0.334007 BFGS: 70 14:42:05 -117.910617 0.485526 BFGS: 71 14:42:05 -117.915124 0.602280 BFGS: 72 14:42:05 -117.920026 0.680764 BFGS: 73 14:42:05 -117.923632 0.726735 BFGS: 74 14:42:05 -117.929118 0.741806 BFGS: 75 14:42:05 -117.932357 0.722779 BFGS: 76 14:42:05 -117.935523 0.675771 BFGS: 77 14:42:05 -117.938608 0.596226 BFGS: 78 14:42:06 -117.941755 0.486285 BFGS: 79 14:42:06 -117.944863 0.377308 BFGS: 80 14:42:06 -117.948051 0.353599 BFGS: 81 14:42:06 -117.951112 0.418785 BFGS: 82 14:42:06 -117.954272 0.354917 BFGS: 83 14:42:06 -117.957179 0.449441 BFGS: 84 14:42:06 -117.960234 0.459734 BFGS: 85 14:42:06 -117.962610 0.535667 BFGS: 86 14:42:06 -117.965122 0.545837 BFGS: 87 14:42:06 -117.966105 0.382434 BFGS: 88 14:42:06 -117.966974 0.127581 BFGS: 89 14:42:06 -117.967290 0.091414 BFGS: 90 14:42:06 -117.967526 0.093842 BFGS: 91 14:42:06 -117.967889 0.146440 BFGS: 92 14:42:06 -117.968627 0.243804 BFGS: 93 14:42:06 -117.970032 0.364013 BFGS: 94 14:42:06 -117.972916 0.512841 BFGS: 95 14:42:06 -117.978646 0.636362 BFGS: 96 14:42:06 -117.984839 0.687160 BFGS: 97 14:42:06 -117.989583 0.637354 BFGS: 98 14:42:07 -117.993632 0.533843 BFGS: 99 14:42:07 -117.995945 0.363827 BFGS: 100 14:42:07 -117.997493 0.701187 BFGS: 101 14:42:07 -117.999059 0.301749 BFGS: 102 14:42:07 -118.000143 0.243103 BFGS: 103 14:42:07 -118.003397 0.246082 BFGS: 104 14:42:07 -118.004697 0.317908 BFGS: 105 14:42:07 -118.005893 0.317885 BFGS: 106 14:42:07 -118.007095 0.337144 BFGS: 107 14:42:07 -118.009419 0.249257 BFGS: 108 14:42:07 -118.010378 0.384464 BFGS: 109 14:42:07 -118.011454 0.126190 BFGS: 110 14:42:07 -118.010812 0.330328 BFGS: 111 14:42:07 -118.006533 0.046998 BFGS: 112 14:42:07 -118.006622 0.022727 BFGS: 113 14:42:07 -118.006604 0.014812 BFGS: 114 14:42:07 -118.006551 0.012528 BFGS: 115 14:42:07 -118.006538 0.011996 BFGS: 116 14:42:07 -118.006511 0.011156 BFGS: 117 14:42:08 -118.006504 0.018566 BFGS: 118 14:42:08 -118.006509 0.030196 BFGS: 119 14:42:08 -118.006563 0.051263 BFGS: 120 14:42:08 -118.006742 0.088850 BFGS: 121 14:42:08 -118.007129 0.126246 BFGS: 122 14:42:08 -118.007588 0.146760 BFGS: 123 14:42:08 -118.008144 0.157851 BFGS: 124 14:42:08 -118.008689 0.161744 BFGS: 125 14:42:08 -118.009306 0.160701 BFGS: 126 14:42:08 -118.009922 0.155334 BFGS: 127 14:42:08 -118.010565 0.146239 BFGS: 128 14:42:08 -118.011183 0.134778 BFGS: 129 14:42:08 -118.018262 0.105491 BFGS: 130 14:42:08 -118.011273 0.111721 BFGS: 131 14:42:08 -118.018273 0.094578 BFGS: 132 14:42:08 -118.018733 0.083484 BFGS: 133 14:42:08 -118.019113 0.098393 BFGS: 134 14:42:09 -118.023404 0.059608 BFGS: 135 14:42:09 -118.023656 0.092731 BFGS: 136 14:42:09 -118.023707 0.041805 BFGS: 137 14:42:09 -118.023758 0.054730 BFGS: 138 14:42:09 -118.023856 0.013888 BFGS: 139 14:42:09 -118.023867 0.004288 BFGS: 140 14:42:09 -118.023866 0.003347 BFGS: 141 14:42:09 -118.023862 0.003904 BFGS: 142 14:42:09 -118.023860 0.003827 BFGS: 143 14:42:09 -118.023860 0.003507 BFGS: 144 14:42:09 -118.023864 0.003453 BFGS: 145 14:42:09 -118.023872 0.007797 BFGS: 146 14:42:09 -118.023883 0.008998 BFGS: 147 14:42:09 -118.023891 0.005538 BFGS: 148 14:42:09 -118.023895 0.003017 BFGS: 149 14:42:09 -118.023898 0.006648 BFGS: 150 14:42:09 -118.023902 0.016955 BFGS: 151 14:42:10 -118.023909 0.033339 BFGS: 152 14:42:10 -118.023925 0.059337 BFGS: 153 14:42:10 -118.023964 0.098709 BFGS: 154 14:42:10 -118.024044 0.141387 BFGS: 155 14:42:10 -118.024135 0.161295 BFGS: 156 14:42:10 -118.019992 0.166664 BFGS: 157 14:42:10 -118.020095 0.132615 BFGS: 158 14:42:10 -118.013773 0.083811 BFGS: 159 14:42:10 -118.020434 0.056446 BFGS: 160 14:42:10 -118.020563 0.023337 BFGS: 161 14:42:10 -118.020662 0.003802 BFGS: 162 14:42:10 -118.020734 0.025482 BFGS: 163 14:42:10 -118.020767 0.041213 BFGS: 164 14:42:11 -118.020789 0.050568 BFGS: 165 14:42:11 -118.020796 0.053365 BFGS: 166 14:42:11 -118.020788 0.046721 BFGS: 167 14:42:11 -118.020782 0.032124 BFGS: 168 14:42:11 -118.020780 0.010248 BFGS: 169 14:42:11 -118.020784 0.006115 BFGS: 170 14:42:11 -118.020788 0.011232 BFGS: 171 14:42:11 -118.020791 0.011885 BFGS: 172 14:42:12 -118.020788 0.008028 BFGS: 173 14:42:12 -118.020785 0.004755 BFGS: 174 14:42:12 -118.020779 0.001966 BFGS: 175 14:42:12 -118.020780 0.000958 BFGS: 176 14:42:12 -118.020780 0.000383 BFGS: 177 14:42:12 -118.020780 0.000080 BFGS: 178 14:42:12 -118.020781 0.000017 BFGS: 179 14:42:12 -118.020781 0.000007 BFGS: 180 14:42:12 -118.020781 0.000001 BFGS: 181 14:42:12 -118.020781 0.000000 BFGS: 182 14:42:12 -118.020781 0.000000 BFGS: 183 14:42:12 -118.020781 0.000000 BFGS: 184 14:42:12 -118.020781 0.000000 BFGS: 185 14:42:13 -118.020781 0.000000 BFGS: 186 14:42:13 -118.020781 0.000000 BFGS: 187 14:42:13 -118.020781 0.000000 BFGS: 188 14:42:13 -118.020781 0.000000 BFGS: 189 14:42:13 -118.020781 0.000000 BFGS: 190 14:42:13 -118.020781 0.000000 BFGS: 191 14:42:13 -118.020781 0.000000 BFGS: 192 14:42:13 -118.020781 0.000000 BFGS: 193 14:42:13 -118.020781 0.000000 BFGS: 194 14:42:13 -118.020781 0.000000 BFGS: 195 14:42:13 -118.020781 0.000000 BFGS: 196 14:42:13 -118.020781 0.000000 BFGS: 197 14:42:13 -118.020781 0.000000 Minimization converged after 197 steps. Maximum force component: 6.46799614865891e-09 eV/Angstrom Maximum stress component: 2.1919408443510385e-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 4.07319668e-01 3.25289395e-01] [8.15362794e-01 5.92680332e-01 8.25289395e-01] [8.15362794e-01 4.07319668e-01 1.74710605e-01] [6.84637206e-01 5.92680332e-01 6.74710605e-01] [3.15362794e-01 5.92680332e-01 6.74710605e-01] [1.84637206e-01 4.07319668e-01 1.74710605e-01] [1.84637206e-01 5.92680332e-01 8.25289395e-01] [3.15362794e-01 4.07319668e-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] [1.85353188e-66 1.00000000e+00 1.02298774e-16] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.02298774e-16] [1.85353188e-66 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 5.57003128e-01 2.50000000e-01] [2.50000000e-01 4.42996872e-01 7.50000000e-01] [7.50000000e-01 4.42996872e-01 7.50000000e-01] [7.50000000e-01 5.57003128e-01 2.50000000e-01] [0.00000000e+00 8.51671644e-01 6.29415915e-01] [5.00000000e-01 1.48328356e-01 1.29415915e-01] [5.00000000e-01 8.51671644e-01 8.70584085e-01] [6.53416789e-36 1.48328356e-01 3.70584085e-01]] cellpar = Cell([[8.965178162577715, -3.2803784408419705e-35, 0.0], [-4.989595713765356e-35, 4.0703043575753695, 0.0], [0.0, 0.0, 8.482906781629051]]) forces = [[ 3.06781688e-09 4.54767396e-09 -2.60807669e-09] [-3.06781688e-09 -4.54767396e-09 -2.60807669e-09] [-3.06781688e-09 4.54767396e-09 2.60807669e-09] [ 3.06781688e-09 -4.54767396e-09 2.60807669e-09] [-3.06781688e-09 -4.54767396e-09 2.60807669e-09] [ 3.06781688e-09 4.54767396e-09 2.60807669e-09] [ 3.06781688e-09 -4.54767396e-09 -2.60807669e-09] [-3.06781688e-09 4.54767396e-09 -2.60807669e-09] [ 3.05090950e-09 -3.76799837e-09 2.72347320e-09] [-3.05090950e-09 3.76799837e-09 2.72347320e-09] [-3.05090950e-09 -3.76799837e-09 -2.72347320e-09] [ 3.05090950e-09 3.76799837e-09 -2.72347320e-09] [-3.05090950e-09 3.76799837e-09 -2.72347320e-09] [ 3.05090950e-09 -3.76799837e-09 -2.72347320e-09] [ 3.05090950e-09 3.76799837e-09 2.72347320e-09] [-3.05090950e-09 -3.76799837e-09 2.72347320e-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] [-4.75624331e-09 1.74031991e-44 0.00000000e+00] [ 4.75624331e-09 -1.74031991e-44 0.00000000e+00] [ 4.75624331e-09 -1.74031991e-44 0.00000000e+00] [-4.75624331e-09 1.74031991e-44 0.00000000e+00] [ 3.11418109e-45 -2.54041923e-10 0.00000000e+00] [-3.11418109e-45 2.54041923e-10 -6.85243753e-27] [-3.11418109e-45 2.54041923e-10 0.00000000e+00] [ 3.11418109e-45 -2.54041923e-10 6.85243753e-27] [ 6.78946441e-44 -5.53856227e-09 6.46799615e-09] [-6.78946441e-44 5.53856227e-09 6.46799615e-09] [ 6.78946441e-44 -5.53856227e-09 -6.46799615e-09] [-6.78946441e-44 5.53856227e-09 -6.46799615e-09]] stress = [-9.12348279e-11 -2.19194084e-10 -7.47530279e-11 0.00000000e+00 0.00000000e+00 -5.40448894e-33] energy per atom = -3.6358629721262425 =============================================== ==== 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 14:42:16 -108.906106 19.216446 BFGS: 1 14:42:17 -114.355332 4.892985 BFGS: 2 14:42:17 -114.764852 1.424104 BFGS: 3 14:42:17 -114.787717 1.671049 BFGS: 4 14:42:17 -114.708896 4.762927 BFGS: 5 14:42:17 -114.876648 2.115765 BFGS: 6 14:42:17 -114.856053 14.775920 BFGS: 7 14:42:18 -114.955943 1.357831 BFGS: 8 14:42:18 -115.009967 1.027226 BFGS: 9 14:42:18 -115.127172 0.990908 BFGS: 10 14:42:19 -115.173762 10.994983 BFGS: 11 14:42:19 -115.237102 1.803836 BFGS: 12 14:42:19 -115.316118 1.644056 BFGS: 13 14:42:20 -115.385476 2.700390 BFGS: 14 14:42:20 -115.411559 12.127194 BFGS: 15 14:42:20 -115.540042 2.581742 BFGS: 16 14:42:20 -115.617099 3.961594 BFGS: 17 14:42:21 -115.708225 3.404725 BFGS: 18 14:42:21 -115.796983 2.450390 BFGS: 19 14:42:21 -115.878075 1.905207 BFGS: 20 14:42:21 -115.951696 0.825307 BFGS: 21 14:42:22 -115.997557 0.297952 BFGS: 22 14:42:22 -116.020613 0.681452 BFGS: 23 14:42:22 -116.026974 0.813764 BFGS: 24 14:42:22 -116.043087 1.140722 BFGS: 25 14:42:22 -116.067147 1.480083 BFGS: 26 14:42:22 -116.097269 1.771413 BFGS: 27 14:42:22 -116.129175 1.941410 BFGS: 28 14:42:23 -116.159462 1.987657 BFGS: 29 14:42:23 -116.182696 1.899936 BFGS: 30 14:42:23 -116.196663 1.664886 BFGS: 31 14:42:23 -116.214548 1.266248 BFGS: 32 14:42:23 -116.230616 0.714869 BFGS: 33 14:42:24 -116.248250 0.137303 BFGS: 34 14:42:24 -116.259272 1.034032 BFGS: 35 14:42:24 -116.276770 0.252388 BFGS: 36 14:42:24 -116.311840 6.217919 BFGS: 37 14:42:25 -116.363657 5.768593 BFGS: 38 14:42:25 -116.407340 8.187748 BFGS: 39 14:42:25 -116.457686 8.313191 BFGS: 40 14:42:25 -116.503568 9.033384 BFGS: 41 14:42:25 -116.558478 9.188698 BFGS: 42 14:42:25 -116.606556 8.577281 BFGS: 43 14:42:25 -116.653866 9.072356 BFGS: 44 14:42:26 -116.702793 8.065247 BFGS: 45 14:42:26 -116.750411 8.360953 BFGS: 46 14:42:26 -116.801375 7.196703 BFGS: 47 14:42:26 -116.845675 7.196595 BFGS: 48 14:42:27 -116.890915 6.107180 BFGS: 49 14:42:27 -116.930729 5.903148 BFGS: 50 14:42:27 -116.978212 4.893188 BFGS: 51 14:42:27 -117.021428 4.605719 BFGS: 52 14:42:27 -117.070890 3.601805 BFGS: 53 14:42:28 -117.115711 3.409879 BFGS: 54 14:42:28 -117.162200 2.339825 BFGS: 55 14:42:28 -117.208281 2.402470 BFGS: 56 14:42:28 -117.255916 1.097572 BFGS: 57 14:42:28 -117.299877 2.217711 BFGS: 58 14:42:29 -117.329488 1.077744 BFGS: 59 14:42:29 -117.363390 1.343710 BFGS: 60 14:42:29 -117.393728 1.950001 BFGS: 61 14:42:29 -117.421836 2.423499 BFGS: 62 14:42:30 -117.448089 2.737873 BFGS: 63 14:42:30 -117.468279 2.928418 BFGS: 64 14:42:30 -117.492316 3.001620 BFGS: 65 14:42:30 -117.517768 2.993265 BFGS: 66 14:42:30 -117.535879 2.864469 BFGS: 67 14:42:31 -117.560086 2.624733 BFGS: 68 14:42:31 -117.587595 2.269246 BFGS: 69 14:42:31 -117.610335 1.731881 BFGS: 70 14:42:31 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-118.991177 0.000001 BFGS: 9854 14:50:05 -118.991177 0.000001 BFGS: 9855 14:50:05 -118.991177 0.000001 BFGS: 9856 14:50:05 -118.991177 0.000001 BFGS: 9857 14:50:05 -118.991177 0.000000 BFGS: 9858 14:50:05 -118.991177 0.000000 BFGS: 9859 14:50:05 -118.991177 0.000000 BFGS: 9860 14:50:05 -118.991177 0.000001 BFGS: 9861 14:50:05 -118.991177 0.000000 BFGS: 9862 14:50:05 -118.991177 0.000000 BFGS: 9863 14:50:05 -118.991177 0.000000 BFGS: 9864 14:50:05 -118.991177 0.000000 BFGS: 9865 14:50:05 -118.991177 0.000001 BFGS: 9866 14:50:05 -118.991177 0.000001 BFGS: 9867 14:50:05 -118.991177 0.000001 BFGS: 9868 14:50:05 -118.991177 0.000001 BFGS: 9869 14:50:05 -118.991177 0.000000 BFGS: 9870 14:50:05 -118.991177 0.000000 BFGS: 9871 14:50:05 -118.991177 0.000001 BFGS: 9872 14:50:05 -118.991177 0.000001 BFGS: 9873 14:50:05 -118.991177 0.000001 BFGS: 9874 14:50:05 -118.991177 0.000001 BFGS: 9875 14:50:05 -118.991177 0.000000 BFGS: 9876 14:50:06 -118.991177 0.000001 BFGS: 9877 14:50:06 -118.991177 0.000001 BFGS: 9878 14:50:06 -118.991177 0.000001 BFGS: 9879 14:50:06 -118.991177 0.000001 BFGS: 9880 14:50:06 -118.991177 0.000001 BFGS: 9881 14:50:06 -118.991177 0.000001 BFGS: 9882 14:50:06 -118.991177 0.000001 BFGS: 9883 14:50:06 -118.991177 0.000001 BFGS: 9884 14:50:06 -118.991177 0.000001 BFGS: 9885 14:50:06 -118.991177 0.000001 BFGS: 9886 14:50:06 -118.991177 0.000001 BFGS: 9887 14:50:06 -118.991177 0.000001 BFGS: 9888 14:50:06 -118.991177 0.000001 BFGS: 9889 14:50:06 -118.991177 0.000001 BFGS: 9890 14:50:06 -118.991177 0.000001 BFGS: 9891 14:50:06 -118.991177 0.000001 BFGS: 9892 14:50:06 -118.991177 0.000001 BFGS: 9893 14:50:06 -118.991177 0.000000 BFGS: 9894 14:50:06 -118.991177 0.000001 BFGS: 9895 14:50:06 -118.991177 0.000001 BFGS: 9896 14:50:06 -118.991177 0.000001 BFGS: 9897 14:50:06 -118.991177 0.000001 BFGS: 9898 14:50:06 -118.991177 0.000000 BFGS: 9899 14:50:06 -118.991177 0.000001 BFGS: 9900 14:50:06 -118.991177 0.000001 BFGS: 9901 14:50:06 -118.991177 0.000001 BFGS: 9902 14:50:07 -118.991177 0.000001 BFGS: 9903 14:50:07 -118.991177 0.000004 BFGS: 9904 14:50:07 -118.991177 0.000002 BFGS: 9905 14:50:07 -118.991177 0.000001 BFGS: 9906 14:50:07 -118.991177 0.000000 BFGS: 9907 14:50:07 -118.991177 0.000000 BFGS: 9908 14:50:07 -118.991177 0.000001 BFGS: 9909 14:50:07 -118.991177 0.000001 BFGS: 9910 14:50:07 -118.991177 0.000000 BFGS: 9911 14:50:07 -118.991177 0.000000 BFGS: 9912 14:50:07 -118.991177 0.000000 BFGS: 9913 14:50:07 -118.991177 0.000000 BFGS: 9914 14:50:07 -118.991177 0.000000 BFGS: 9915 14:50:07 -118.991177 0.000001 BFGS: 9916 14:50:07 -118.991177 0.000003 BFGS: 9917 14:50:07 -118.991177 0.000001 BFGS: 9918 14:50:07 -118.991177 0.000002 BFGS: 9919 14:50:07 -118.991177 0.000001 BFGS: 9920 14:50:07 -118.991177 0.000001 BFGS: 9921 14:50:07 -118.991177 0.000001 BFGS: 9922 14:50:07 -118.991177 0.000000 BFGS: 9923 14:50:07 -118.991177 0.000000 BFGS: 9924 14:50:07 -118.991177 0.000000 BFGS: 9925 14:50:07 -118.991177 0.000002 BFGS: 9926 14:50:07 -118.991177 0.000001 BFGS: 9927 14:50:08 -118.991177 0.000001 BFGS: 9928 14:50:08 -118.991177 0.000000 BFGS: 9929 14:50:08 -118.991177 0.000000 BFGS: 9930 14:50:08 -118.991177 0.000000 BFGS: 9931 14:50:08 -118.991177 0.000002 BFGS: 9932 14:50:08 -118.991177 0.000001 BFGS: 9933 14:50:08 -118.991177 0.000001 BFGS: 9934 14:50:08 -118.991177 0.000001 BFGS: 9935 14:50:08 -118.991177 0.000001 BFGS: 9936 14:50:08 -118.991177 0.000001 BFGS: 9937 14:50:08 -118.991177 0.000001 BFGS: 9938 14:50:08 -118.991177 0.000000 BFGS: 9939 14:50:08 -118.991177 0.000001 BFGS: 9940 14:50:08 -118.991177 0.000001 BFGS: 9941 14:50:08 -118.991177 0.000000 BFGS: 9942 14:50:08 -118.991177 0.000001 BFGS: 9943 14:50:08 -118.991177 0.000001 BFGS: 9944 14:50:08 -118.991177 0.000000 BFGS: 9945 14:50:08 -118.991177 0.000001 BFGS: 9946 14:50:08 -118.991177 0.000001 BFGS: 9947 14:50:08 -118.991177 0.000000 BFGS: 9948 14:50:08 -118.991177 0.000000 BFGS: 9949 14:50:08 -118.991177 0.000000 BFGS: 9950 14:50:08 -118.991177 0.000000 BFGS: 9951 14:50:08 -118.991177 0.000000 BFGS: 9952 14:50:08 -118.991177 0.000000 BFGS: 9953 14:50:09 -118.991177 0.000001 BFGS: 9954 14:50:09 -118.991177 0.000000 BFGS: 9955 14:50:09 -118.991177 0.000000 BFGS: 9956 14:50:09 -118.991177 0.000002 BFGS: 9957 14:50:09 -118.991177 0.000000 BFGS: 9958 14:50:09 -118.991177 0.000000 BFGS: 9959 14:50:09 -118.991177 0.000001 BFGS: 9960 14:50:09 -118.991177 0.000001 BFGS: 9961 14:50:09 -118.991177 0.000001 BFGS: 9962 14:50:09 -118.991177 0.000000 BFGS: 9963 14:50:09 -118.991177 0.000001 BFGS: 9964 14:50:09 -118.991177 0.000002 BFGS: 9965 14:50:09 -118.991177 0.000001 BFGS: 9966 14:50:09 -118.991177 0.000001 BFGS: 9967 14:50:09 -118.991177 0.000000 BFGS: 9968 14:50:09 -118.991177 0.000002 BFGS: 9969 14:50:09 -118.991177 0.000001 BFGS: 9970 14:50:09 -118.991177 0.000002 BFGS: 9971 14:50:09 -118.991177 0.000001 BFGS: 9972 14:50:09 -118.991177 0.000001 BFGS: 9973 14:50:09 -118.991177 0.000002 BFGS: 9974 14:50:09 -118.991177 0.000002 BFGS: 9975 14:50:09 -118.991177 0.000000 BFGS: 9976 14:50:09 -118.991177 0.000001 BFGS: 9977 14:50:09 -118.991177 0.000000 BFGS: 9978 14:50:09 -118.991177 0.000001 BFGS: 9979 14:50:10 -118.991177 0.000001 BFGS: 9980 14:50:10 -118.991177 0.000001 BFGS: 9981 14:50:10 -118.991177 0.000001 BFGS: 9982 14:50:10 -118.991177 0.000002 BFGS: 9983 14:50:10 -118.991177 0.000000 BFGS: 9984 14:50:10 -118.991177 0.000000 BFGS: 9985 14:50:10 -118.991177 0.000000 BFGS: 9986 14:50:10 -118.991177 0.000000 BFGS: 9987 14:50:10 -118.991177 0.000001 BFGS: 9988 14:50:10 -118.991177 0.000000 BFGS: 9989 14:50:10 -118.991177 0.000001 BFGS: 9990 14:50:10 -118.991177 0.000001 BFGS: 9991 14:50:10 -118.991177 0.000002 BFGS: 9992 14:50:10 -118.991177 0.000000 BFGS: 9993 14:50:10 -118.991177 0.000001 BFGS: 9994 14:50:10 -118.991177 0.000000 BFGS: 9995 14:50:10 -118.991177 0.000001 BFGS: 9996 14:50:10 -118.991177 0.000001 BFGS: 9997 14:50:10 -118.991177 0.000003 BFGS: 9998 14:50:10 -118.991177 0.000001 BFGS: 9999 14:50:10 -118.991177 0.000002 BFGS: 10000 14:50:10 -118.991177 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0892492850271544e-06 eV/Angstrom Maximum stress component: 1.6719092008640496e-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 2.89963922e-01 1.74649508e-01] [8.18233312e-01 7.10036078e-01 6.74649508e-01] [8.18233312e-01 2.89963922e-01 3.25350492e-01] [6.81766688e-01 7.10036078e-01 8.25350492e-01] [3.18233312e-01 7.10036078e-01 8.25350492e-01] [1.81766688e-01 2.89963922e-01 3.25350492e-01] [1.81766688e-01 7.10036078e-01 6.74649508e-01] [3.18233312e-01 2.89963922e-01 1.74649508e-01] [2.02058052e-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] [2.02058052e-67 2.80557724e-17 5.00000000e-01] [8.68770188e-01 2.80557724e-17 0.00000000e+00] [6.31229812e-01 2.80557724e-17 5.00000000e-01] [1.31229812e-01 2.80557724e-17 1.24032714e-36] [3.68770188e-01 2.80557724e-17 5.00000000e-01] [2.50000000e-01 4.38285622e-01 2.50000000e-01] [2.50000000e-01 5.61714378e-01 7.50000000e-01] [7.50000000e-01 5.61714378e-01 7.50000000e-01] [7.50000000e-01 4.38285622e-01 2.50000000e-01] [4.47975401e-37 2.77840585e-01 5.74561436e-01] [5.00000000e-01 7.22159415e-01 7.45614361e-02] [5.00000000e-01 2.77840585e-01 9.25438564e-01] [0.00000000e+00 7.22159415e-01 4.25438564e-01]] cellpar = Cell([[9.545708150345916, -1.1254085376245338e-35, 0.0], [-2.481400310866563e-35, 4.007446688518228, 0.0], [0.0, 0.0, 7.84360456885905]]) forces = [[-2.06901300e-09 2.45201335e-09 2.10720952e-09] [ 2.06901300e-09 -2.45201335e-09 2.10720952e-09] [ 2.06901300e-09 2.45201335e-09 -2.10720952e-09] [-2.06901300e-09 -2.45201335e-09 -2.10720952e-09] [ 2.06901300e-09 -2.45201335e-09 -2.10720952e-09] [-2.06901300e-09 2.45201335e-09 -2.10720952e-09] [-2.06901300e-09 -2.45201335e-09 2.10720952e-09] [ 2.06901300e-09 2.45201335e-09 2.10720952e-09] [-1.99260538e-09 -9.41954122e-10 -2.25333780e-09] [ 1.99260538e-09 9.41954122e-10 -2.25333780e-09] [ 1.99260538e-09 -9.41954122e-10 2.25333780e-09] [-1.99260538e-09 9.41954122e-10 2.25333780e-09] [ 1.99260538e-09 9.41954122e-10 2.25333780e-09] [-1.99260538e-09 -9.41954122e-10 2.25333780e-09] [-1.99260538e-09 9.41954122e-10 -2.25333780e-09] [ 1.99260538e-09 -9.41954122e-10 -2.25333780e-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] [ 4.27983220e-09 -5.04578562e-45 0.00000000e+00] [-4.27983220e-09 5.04578562e-45 0.00000000e+00] [-4.27983220e-09 5.04578562e-45 0.00000000e+00] [ 4.27983220e-09 -5.04578562e-45 0.00000000e+00] [ 2.07144034e-45 -3.34536379e-10 2.53440532e-26] [ 2.46750772e-25 3.34536379e-10 -2.53440532e-26] [-2.07144034e-45 3.34536379e-10 -2.53440532e-26] [-2.46750772e-25 -3.34536379e-10 2.53440532e-26] [ 6.74460255e-42 -1.08924929e-06 -5.68463490e-07] [-6.74460255e-42 1.08924929e-06 -5.68463490e-07] [ 6.74460255e-42 -1.08924929e-06 5.68463490e-07] [-6.74460255e-42 1.08924929e-06 5.68463490e-07]] stress = [ 2.42900795e-11 1.67190920e-08 4.22865877e-09 0.00000000e+00 0.00000000e+00 -2.70292786e-27] energy per atom = -3.666187872402361 =============================================== ==== 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 14:50:13 -111.145078 19.147784 BFGS: 1 14:50:13 -116.594993 4.979421 BFGS: 2 14:50:13 -116.957750 1.859435 BFGS: 3 14:50:13 -116.714113 22.990775 BFGS: 4 14:50:13 -116.801260 4.741181 BFGS: 5 14:50:13 -115.173069 59.386598 BFGS: 6 14:50:13 -116.846816 4.140364 BFGS: 7 14:50:13 -116.879811 3.725994 BFGS: 8 14:50:13 -116.884892 16.595654 BFGS: 9 14:50:13 -116.937811 2.972814 BFGS: 10 14:50:13 -116.968836 2.360768 BFGS: 11 14:50:13 -116.961073 9.678736 BFGS: 12 14:50:13 -116.998117 1.407178 BFGS: 13 14:50:13 -117.009738 0.741383 BFGS: 14 14:50:13 -117.022704 1.738232 BFGS: 15 14:50:14 -117.027977 1.232633 BFGS: 16 14:50:14 -117.056733 0.181764 BFGS: 17 14:50:14 -117.101616 1.070338 BFGS: 18 14:50:14 -117.137716 2.087689 BFGS: 19 14:50:14 -117.124187 12.410738 BFGS: 20 14:50:14 -117.184610 1.832275 BFGS: 21 14:50:14 -117.219235 1.456679 BFGS: 22 14:50:14 -117.277835 2.011237 BFGS: 23 14:50:14 -117.309737 5.636857 BFGS: 24 14:50:14 -117.357414 3.396432 BFGS: 25 14:50:14 -117.382564 7.323202 BFGS: 26 14:50:14 -117.431581 4.852410 BFGS: 27 14:50:14 -117.480053 4.387753 BFGS: 28 14:50:14 -117.533310 2.762259 BFGS: 29 14:50:14 -117.571051 3.968102 BFGS: 30 14:50:14 -117.613345 2.918222 BFGS: 31 14:50:14 -117.644382 3.314974 BFGS: 32 14:50:14 -117.678875 2.653973 BFGS: 33 14:50:14 -117.707161 2.447763 BFGS: 34 14:50:14 -117.733761 1.997437 BFGS: 35 14:50:14 -117.756944 1.678627 BFGS: 36 14:50:14 -117.777325 1.322497 BFGS: 37 14:50:14 -117.794082 1.072071 BFGS: 38 14:50:14 -117.806978 0.808259 BFGS: 39 14:50:14 -117.814967 0.519894 BFGS: 40 14:50:15 -117.821755 0.423564 BFGS: 41 14:50:15 -117.825533 0.421805 BFGS: 42 14:50:15 -117.819498 0.685787 BFGS: 43 14:50:15 -117.827099 0.111273 BFGS: 44 14:50:15 -117.827812 0.079311 BFGS: 45 14:50:15 -117.831875 0.120161 BFGS: 46 14:50:15 -117.832574 0.149805 BFGS: 47 14:50:15 -117.833710 0.195735 BFGS: 48 14:50:15 -117.833951 0.173052 BFGS: 49 14:50:15 -117.834297 0.116177 BFGS: 50 14:50:15 -117.835146 0.149569 BFGS: 51 14:50:15 -117.837797 0.396973 BFGS: 52 14:50:15 -117.844241 0.561310 BFGS: 53 14:50:15 -117.848551 0.656695 BFGS: 54 14:50:15 -117.853246 0.693148 BFGS: 55 14:50:15 -117.858153 0.688449 BFGS: 56 14:50:15 -117.863062 0.652109 BFGS: 57 14:50:15 -117.870389 0.590276 BFGS: 58 14:50:15 -117.875300 0.508623 BFGS: 59 14:50:15 -117.879169 0.418311 BFGS: 60 14:50:15 -117.882491 0.314477 BFGS: 61 14:50:15 -117.885147 0.212888 BFGS: 62 14:50:15 -117.889316 0.277833 BFGS: 63 14:50:15 -117.890668 0.337490 BFGS: 64 14:50:15 -117.891274 0.353257 BFGS: 65 14:50:15 -117.893647 0.374014 BFGS: 66 14:50:15 -117.895139 0.369439 BFGS: 67 14:50:16 -117.897017 0.330939 BFGS: 68 14:50:16 -117.899576 0.298515 BFGS: 69 14:50:16 -117.901256 0.262309 BFGS: 70 14:50:16 -117.904929 0.311078 BFGS: 71 14:50:16 -117.908521 0.375508 BFGS: 72 14:50:16 -117.912164 0.407867 BFGS: 73 14:50:16 -117.917948 0.410277 BFGS: 74 14:50:16 -117.921386 0.393108 BFGS: 75 14:50:16 -117.929973 0.357231 BFGS: 76 14:50:16 -117.932901 0.373450 BFGS: 77 14:50:16 -117.940094 0.254109 BFGS: 78 14:50:16 -117.942544 0.360599 BFGS: 79 14:50:16 -117.945987 0.291378 BFGS: 80 14:50:16 -117.947995 0.314750 BFGS: 81 14:50:16 -117.951914 0.169833 BFGS: 82 14:50:16 -117.953479 0.187668 BFGS: 83 14:50:16 -117.953125 0.179328 BFGS: 84 14:50:16 -117.953599 0.156872 BFGS: 85 14:50:16 -117.954099 0.105241 BFGS: 86 14:50:16 -117.954400 0.062175 BFGS: 87 14:50:16 -117.956739 0.101310 BFGS: 88 14:50:16 -117.957220 0.160585 BFGS: 89 14:50:16 -117.957570 0.184755 BFGS: 90 14:50:16 -117.958653 0.247714 BFGS: 91 14:50:17 -117.960368 0.327822 BFGS: 92 14:50:17 -117.960068 0.510099 BFGS: 93 14:50:17 -117.966189 0.676201 BFGS: 94 14:50:17 -117.971857 0.713565 BFGS: 95 14:50:17 -117.978441 0.738413 BFGS: 96 14:50:17 -117.984221 0.655784 BFGS: 97 14:50:17 -117.984496 0.693168 BFGS: 98 14:50:17 -117.985542 0.428010 BFGS: 99 14:50:17 -117.988713 0.476970 BFGS: 100 14:50:17 -117.990911 0.444056 BFGS: 101 14:50:17 -117.993045 0.550902 BFGS: 102 14:50:17 -117.994924 0.585854 BFGS: 103 14:50:17 -117.996754 0.550467 BFGS: 104 14:50:17 -117.998222 0.533726 BFGS: 105 14:50:17 -117.999685 0.407771 BFGS: 106 14:50:17 -118.000511 0.489110 BFGS: 107 14:50:17 -118.001564 0.206542 BFGS: 108 14:50:17 -118.001996 0.369542 BFGS: 109 14:50:17 -118.002513 0.151293 BFGS: 110 14:50:17 -118.002767 0.066397 BFGS: 111 14:50:17 -118.002800 0.018163 BFGS: 112 14:50:17 -118.002852 0.036949 BFGS: 113 14:50:17 -118.004015 0.038998 BFGS: 114 14:50:17 -118.004079 0.026439 BFGS: 115 14:50:17 -118.004100 0.015657 BFGS: 116 14:50:18 -118.004123 0.030315 BFGS: 117 14:50:18 -118.004143 0.052861 BFGS: 118 14:50:18 -118.004198 0.101550 BFGS: 119 14:50:18 -118.004307 0.164863 BFGS: 120 14:50:18 -118.004582 0.261807 BFGS: 121 14:50:18 -118.005191 0.375810 BFGS: 122 14:50:18 -118.005901 0.433400 BFGS: 123 14:50:18 -118.006720 0.459020 BFGS: 124 14:50:18 -118.006525 0.463816 BFGS: 125 14:50:18 -118.007463 0.452814 BFGS: 126 14:50:18 -118.008387 0.432410 BFGS: 127 14:50:18 -118.009290 0.403084 BFGS: 128 14:50:18 -118.010107 0.368666 BFGS: 129 14:50:18 -118.010899 0.329210 BFGS: 130 14:50:18 -118.011585 0.287380 BFGS: 131 14:50:18 -118.018607 0.229150 BFGS: 132 14:50:18 -118.019080 0.190022 BFGS: 133 14:50:18 -118.023491 0.140255 BFGS: 134 14:50:18 -118.019572 0.089421 BFGS: 135 14:50:18 -118.019781 0.050853 BFGS: 136 14:50:18 -118.019894 0.055560 BFGS: 137 14:50:18 -118.019917 0.022270 BFGS: 138 14:50:18 -118.019936 0.020978 BFGS: 139 14:50:18 -118.020012 0.010562 BFGS: 140 14:50:18 -118.020023 0.005518 BFGS: 141 14:50:18 -118.020025 0.003118 BFGS: 142 14:50:19 -118.020028 0.005067 BFGS: 143 14:50:19 -118.020032 0.004617 BFGS: 144 14:50:19 -118.020035 0.002901 BFGS: 145 14:50:19 -118.020039 0.002838 BFGS: 146 14:50:19 -118.020042 0.006907 BFGS: 147 14:50:19 -118.020048 0.016450 BFGS: 148 14:50:19 -118.020056 0.030499 BFGS: 149 14:50:19 -118.020070 0.052837 BFGS: 150 14:50:19 -118.020097 0.085873 BFGS: 151 14:50:19 -118.020149 0.131883 BFGS: 152 14:50:19 -118.020225 0.165412 BFGS: 153 14:50:19 -118.020312 0.179466 BFGS: 154 14:50:19 -118.020410 0.179970 BFGS: 155 14:50:19 -118.020510 0.170211 BFGS: 156 14:50:19 -118.020607 0.152352 BFGS: 157 14:50:19 -118.020692 0.128013 BFGS: 158 14:50:19 -118.020745 0.098434 BFGS: 159 14:50:19 -118.020783 0.063550 BFGS: 160 14:50:19 -118.020791 0.025397 BFGS: 161 14:50:19 -118.020780 0.004363 BFGS: 162 14:50:19 -118.020779 0.003231 BFGS: 163 14:50:19 -118.020781 0.000959 BFGS: 164 14:50:19 -118.020781 0.000921 BFGS: 165 14:50:19 -118.020781 0.000176 BFGS: 166 14:50:19 -118.020781 0.000073 BFGS: 167 14:50:19 -118.020781 0.000035 BFGS: 168 14:50:20 -118.020781 0.000009 BFGS: 169 14:50:20 -118.020781 0.000001 BFGS: 170 14:50:20 -118.020781 0.000001 BFGS: 171 14:50:20 -118.020781 0.000000 BFGS: 172 14:50:20 -118.020781 0.000000 BFGS: 173 14:50:20 -118.020781 0.000000 BFGS: 174 14:50:20 -118.020781 0.000000 BFGS: 175 14:50:20 -118.020781 0.000000 Minimization converged after 175 steps. Maximum force component: 4.465030739524425e-09 eV/Angstrom Maximum stress component: 1.0386959536301013e-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 = [[6.84637207e-01 4.07319673e-01 3.25289397e-01] [8.15362793e-01 5.92680327e-01 8.25289397e-01] [8.15362793e-01 4.07319673e-01 1.74710603e-01] [6.84637207e-01 5.92680327e-01 6.74710603e-01] [3.15362793e-01 5.92680327e-01 6.74710603e-01] [1.84637207e-01 4.07319673e-01 1.74710603e-01] [1.84637207e-01 5.92680327e-01 8.25289397e-01] [3.15362793e-01 4.07319673e-01 3.25289397e-01] [6.78339264e-01 7.05888621e-01 1.80675511e-01] [8.21660736e-01 2.94111379e-01 6.80675511e-01] [8.21660736e-01 7.05888621e-01 3.19324489e-01] [6.78339264e-01 2.94111379e-01 8.19324489e-01] [3.21660736e-01 2.94111379e-01 8.19324489e-01] [1.78339264e-01 7.05888621e-01 3.19324489e-01] [1.78339264e-01 2.94111379e-01 6.80675511e-01] [3.21660736e-01 7.05888621e-01 1.80675511e-01] [1.00000000e+00 5.83222203e-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 5.83222203e-67 5.00000000e-01] [8.60256332e-01 2.30641515e-34 1.04317308e-16] [6.39743668e-01 2.49012602e-34 5.00000000e-01] [1.39743668e-01 0.00000000e+00 1.04317308e-16] [3.60256332e-01 3.69537747e-35 5.00000000e-01] [2.50000000e-01 5.57003130e-01 2.50000000e-01] [2.50000000e-01 4.42996870e-01 7.50000000e-01] [7.50000000e-01 4.42996870e-01 7.50000000e-01] [7.50000000e-01 5.57003130e-01 2.50000000e-01] [1.00000000e+00 8.51671634e-01 6.29415914e-01] [5.00000000e-01 1.48328366e-01 1.29415914e-01] [5.00000000e-01 8.51671634e-01 8.70584086e-01] [1.00000000e+00 1.48328366e-01 3.70584086e-01]] cellpar = Cell([[8.965178139419914, -4.571656230314667e-35, 0.0], [1.3570439079596529e-35, 4.070304460659312, 0.0], [0.0, 0.0, 8.48290662621482]]) forces = [[-2.05920557e-09 -3.41019674e-09 2.40012750e-09] [ 2.05920557e-09 3.41019674e-09 2.40012750e-09] [ 2.05920557e-09 -3.41019674e-09 -2.40012750e-09] [-2.05920557e-09 3.41019674e-09 -2.40012750e-09] [ 2.05920557e-09 3.41019674e-09 -2.40012750e-09] [-2.05920557e-09 -3.41019674e-09 -2.40012750e-09] [-2.05920557e-09 3.41019674e-09 2.40012750e-09] [ 2.05920557e-09 -3.41019674e-09 2.40012750e-09] [-1.90686206e-09 3.04912666e-09 -2.46393274e-09] [ 1.90686206e-09 -3.04912666e-09 -2.46393274e-09] [ 1.90686206e-09 3.04912666e-09 2.46393274e-09] [-1.90686206e-09 -3.04912666e-09 2.46393274e-09] [ 1.90686206e-09 -3.04912666e-09 2.46393274e-09] [-1.90686206e-09 3.04912666e-09 2.46393274e-09] [-1.90686206e-09 -3.04912666e-09 -2.46393274e-09] [ 1.90686206e-09 3.04912666e-09 -2.46393274e-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] [-4.46503074e-09 2.27687451e-44 0.00000000e+00] [ 4.46503074e-09 -2.27687451e-44 0.00000000e+00] [ 4.46503074e-09 -2.27687451e-44 0.00000000e+00] [-4.46503074e-09 2.27687451e-44 0.00000000e+00] [-7.86269183e-47 -2.35832823e-11 4.28277338e-28] [-1.44840265e-26 2.35832823e-11 -4.28277338e-28] [ 7.86269183e-47 2.35832823e-11 -4.28277338e-28] [ 1.44840265e-26 -2.35832823e-11 4.28277338e-28] [ 9.81194802e-45 2.94298626e-09 -2.87148206e-09] [-9.81194802e-45 -2.94298626e-09 -2.87148206e-09] [ 9.81194802e-45 2.94298626e-09 2.87148206e-09] [-9.81194802e-45 -2.94298626e-09 2.87148206e-09]] stress = [ 3.36466813e-11 1.03869595e-10 5.51992092e-11 0.00000000e+00 0.00000000e+00 -1.35112221e-33] energy per atom = -3.6358629720842153 =============================================== 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