element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C2D_tP16_113_c_2e_e_c Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.6297', '0.8371494', '0.32828496', '0.59927801', '0.25757886', '0.28369644', '0.14334272', '0.96324473', '0.14512603', '0.17962943'] Parameter values for parameter set 1: ['6.3928', '0.71211363', '0.58495361', '0.86178516', '0.12575112', '0.20191296', '0.22423945', '0.53886507', '0.12757891', '0.42678617'] Parameter values for parameter set 2: ['5.8625', '0.79084009', '0.33420596', '0.60894013', '0.24676683', '0.28506519', '0.13447484', '0.96084431', '0.13873182', '0.18096575'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.32828496] [0.25757886 0.75757886 0.28369644] [0.14334272 0.64334272 0.96324473] [0.14512603 0.64512603 0.17962943] [0. 0.5 0.59927801]] spacegroup = 113 cell = [[5.6297, 0, 0], [0, 5.6297, 0], [0, 0, 4.7129]] ========================================= Step Time Energy fmax BFGS: 0 17:47:14 -66.625558 9.737221 BFGS: 1 17:47:14 -68.053695 14.689019 BFGS: 2 17:47:15 -68.280406 16.096934 BFGS: 3 17:47:15 -68.919782 7.312827 BFGS: 4 17:47:15 -68.924464 6.433612 BFGS: 5 17:47:15 -69.113957 5.623287 BFGS: 6 17:47:15 -69.143504 4.853609 BFGS: 7 17:47:15 -69.179893 1.169955 BFGS: 8 17:47:15 -69.200497 0.385060 BFGS: 9 17:47:15 -69.212102 0.627979 BFGS: 10 17:47:15 -69.225871 0.582716 BFGS: 11 17:47:15 -69.252427 0.608704 BFGS: 12 17:47:15 -69.227915 0.626486 BFGS: 13 17:47:15 -69.249123 0.561809 BFGS: 14 17:47:16 -69.272928 0.598783 BFGS: 15 17:47:16 -69.302762 0.891498 BFGS: 16 17:47:16 -69.329667 1.308431 BFGS: 17 17:47:16 -69.349980 1.726456 BFGS: 18 17:47:16 -69.381361 2.103071 BFGS: 19 17:47:16 -69.408449 3.144045 BFGS: 20 17:47:16 -69.472645 2.893292 BFGS: 21 17:47:17 -69.543322 3.921377 BFGS: 22 17:47:17 -69.596996 4.571902 BFGS: 23 17:47:17 -69.672283 3.374897 BFGS: 24 17:47:17 -69.731184 2.952404 BFGS: 25 17:47:17 -69.839028 1.281371 BFGS: 26 17:47:17 -69.871544 0.799419 BFGS: 27 17:47:18 -69.896031 0.362485 BFGS: 28 17:47:18 -69.910732 0.757881 BFGS: 29 17:47:18 -69.928790 1.387366 BFGS: 30 17:47:18 -69.944421 1.649937 BFGS: 31 17:47:18 -69.964874 1.784912 BFGS: 32 17:47:19 -69.986628 1.723742 BFGS: 33 17:47:19 -70.008761 1.502791 BFGS: 34 17:47:19 -70.031443 1.158444 BFGS: 35 17:47:19 -70.050123 0.798044 BFGS: 36 17:47:19 -70.020825 0.418990 BFGS: 37 17:47:20 -70.048247 0.440402 BFGS: 38 17:47:20 -70.057316 0.901410 BFGS: 39 17:47:20 -70.060328 1.165150 BFGS: 40 17:47:20 -70.063292 0.817664 BFGS: 41 17:47:20 -70.069731 0.747961 BFGS: 42 17:47:20 -70.076955 1.003329 BFGS: 43 17:47:20 -70.082245 0.474640 BFGS: 44 17:47:20 -70.085274 0.462591 BFGS: 45 17:47:20 -70.086157 0.174544 BFGS: 46 17:47:20 -70.086901 0.190269 BFGS: 47 17:47:21 -70.087117 0.078181 BFGS: 48 17:47:21 -70.087481 0.044381 BFGS: 49 17:47:21 -70.088017 0.182944 BFGS: 50 17:47:21 -70.089674 0.439491 BFGS: 51 17:47:21 -70.092928 0.907927 BFGS: 52 17:47:21 -70.097681 1.239621 BFGS: 53 17:47:21 -70.105787 1.490301 BFGS: 54 17:47:21 -70.109962 1.612203 BFGS: 55 17:47:21 -70.115761 1.652429 BFGS: 56 17:47:21 -70.121635 1.609554 BFGS: 57 17:47:21 -70.183178 1.569229 BFGS: 58 17:47:21 -70.190611 1.751118 BFGS: 59 17:47:22 -70.196395 0.773812 BFGS: 60 17:47:22 -70.199624 0.641703 BFGS: 61 17:47:22 -70.200231 0.245564 BFGS: 62 17:47:23 -70.200527 0.081678 BFGS: 63 17:47:23 -70.200706 0.211952 BFGS: 64 17:47:23 -70.200858 0.147409 BFGS: 65 17:47:23 -70.199410 0.209676 BFGS: 66 17:47:23 -70.200458 0.369482 BFGS: 67 17:47:23 -70.206169 0.534979 BFGS: 68 17:47:23 -70.208774 0.584721 BFGS: 69 17:47:23 -70.215909 0.503988 BFGS: 70 17:47:24 -70.219522 0.359455 BFGS: 71 17:47:24 -70.224241 0.205546 BFGS: 72 17:47:24 -70.228730 0.272808 BFGS: 73 17:47:24 -70.227753 0.395379 BFGS: 74 17:47:24 -70.231680 0.466895 BFGS: 75 17:47:24 -70.239190 0.601010 BFGS: 76 17:47:24 -70.230375 0.780185 BFGS: 77 17:47:24 -70.235318 0.851394 BFGS: 78 17:47:24 -70.235770 1.065624 BFGS: 79 17:47:24 -70.231020 1.152672 BFGS: 80 17:47:24 -70.231921 1.022021 BFGS: 81 17:47:25 -70.234744 1.032285 BFGS: 82 17:47:25 -70.238615 0.669972 BFGS: 83 17:47:25 -70.244106 0.643106 BFGS: 84 17:47:25 -70.244456 0.356469 BFGS: 85 17:47:25 -70.245953 0.070109 BFGS: 86 17:47:25 -70.246651 0.055406 BFGS: 87 17:47:25 -70.246710 0.024892 BFGS: 88 17:47:25 -70.246713 0.024101 BFGS: 89 17:47:25 -70.246721 0.023212 BFGS: 90 17:47:26 -70.246727 0.022031 BFGS: 91 17:47:26 -70.246730 0.021409 BFGS: 92 17:47:26 -70.246732 0.021182 BFGS: 93 17:47:26 -70.246732 0.021167 BFGS: 94 17:47:26 -70.246731 0.021212 BFGS: 95 17:47:26 -70.246731 0.021228 BFGS: 96 17:47:26 -70.246730 0.021238 BFGS: 97 17:47:26 -70.246730 0.021223 BFGS: 98 17:47:26 -70.246729 0.021141 BFGS: 99 17:47:26 -70.246728 0.021041 BFGS: 100 17:47:27 -70.246727 0.020837 BFGS: 101 17:47:27 -70.246725 0.020516 BFGS: 102 17:47:27 -70.246722 0.019967 BFGS: 103 17:47:27 -70.246718 0.019068 BFGS: 104 17:47:27 -70.246713 0.019591 BFGS: 105 17:47:28 -70.246710 0.021067 BFGS: 106 17:47:28 -70.246718 0.023119 BFGS: 107 17:47:28 -70.246760 0.032819 BFGS: 108 17:47:28 -70.246886 0.050878 BFGS: 109 17:47:29 -70.247143 0.060106 BFGS: 110 17:47:29 -70.247453 0.044280 BFGS: 111 17:47:29 -70.247625 0.015715 BFGS: 112 17:47:30 -70.247654 0.001923 BFGS: 113 17:47:30 -70.247651 0.000094 BFGS: 114 17:47:30 -70.247650 0.000010 BFGS: 115 17:47:31 -70.247650 0.000003 BFGS: 116 17:47:31 -70.247650 0.000001 BFGS: 117 17:47:32 -70.247650 0.000000 BFGS: 118 17:47:32 -70.247650 0.000000 Minimization converged after 118 steps. Maximum force component: 9.590607811832429e-09 eV/Angstrom Maximum stress component: 1.0414413254970276e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[6.38060593e-32 5.00000000e-01 3.05420262e-01] [5.00000000e-01 0.00000000e+00 6.94579738e-01] [2.70282504e-01 7.70282504e-01 3.21975825e-01] [7.29717496e-01 2.29717496e-01 3.21975825e-01] [7.70282504e-01 7.29717496e-01 6.78024175e-01] [2.29717496e-01 2.70282504e-01 6.78024175e-01] [1.61419065e-01 6.61419065e-01 8.69188246e-01] [8.38580935e-01 3.38580935e-01 8.69188246e-01] [6.61419065e-01 8.38580935e-01 1.30811754e-01] [3.38580935e-01 1.61419065e-01 1.30811754e-01] [1.57035616e-01 6.57035616e-01 1.64025360e-01] [8.42964384e-01 3.42964384e-01 1.64025360e-01] [6.57035616e-01 8.42964384e-01 8.35974640e-01] [3.42964384e-01 1.57035616e-01 8.35974640e-01] [0.00000000e+00 5.00000000e-01 6.37049183e-01] [5.00000000e-01 0.00000000e+00 3.62950817e-01]] cellpar = Cell([[5.194854917597408, 3.029345846832149e-35, 5.958285846541843e-38], [-2.042000714752996e-35, 5.194854917597396, 8.576421323805945e-19], [2.013681109008644e-36, 4.2234915632852694e-19, 4.289513187461065]]) forces = [[ 3.76748952e-46 7.90192654e-29 8.02544947e-10] [-5.12252244e-31 -7.87631393e-29 -8.02544947e-10] [-1.08231261e-09 -1.08231261e-09 -4.62315598e-10] [ 1.08231261e-09 1.08231261e-09 -4.62315598e-10] [-1.08231261e-09 1.08231261e-09 4.62315598e-10] [ 1.08231261e-09 -1.08231261e-09 4.62315598e-10] [ 1.43403463e-09 1.43403463e-09 1.57579113e-09] [-1.43403463e-09 -1.43403463e-09 1.57579113e-09] [ 1.43403463e-09 -1.43403463e-09 -1.57579113e-09] [-1.43403463e-09 1.43403463e-09 -1.57579113e-09] [-5.80353485e-09 -5.80353485e-09 2.14817248e-09] [ 5.80353485e-09 5.80353485e-09 2.14817248e-09] [-5.80353485e-09 5.80353485e-09 -2.14817248e-09] [ 5.80353485e-09 -5.80353485e-09 -2.14817248e-09] [-4.50224185e-45 -9.45323995e-28 -9.59060781e-09] [ 4.50224185e-45 9.48397509e-28 9.59060781e-09]] stress = [ 6.74418860e-11 6.74418860e-11 -1.04144133e-10 2.33946968e-27 7.25018278e-29 -3.09291342e-62] energy per atom = -4.34058184173403 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.58495361] [0.12575112 0.62575112 0.20191296] [0.22423945 0.72423945 0.53886507] [0.12757891 0.62757891 0.42678617] [0. 0.5 0.86178516]] spacegroup = 113 cell = [[6.3928, 0, 0], [0, 6.3928, 0], [0, 0, 4.5524]] ========================================= Step Time Energy fmax BFGS: 0 17:47:38 -66.169141 10.917767 BFGS: 1 17:47:38 -67.998744 12.896692 BFGS: 2 17:47:38 -67.885118 13.798401 BFGS: 3 17:47:39 -68.720300 2.388644 BFGS: 4 17:47:39 -68.503001 4.637135 BFGS: 5 17:47:39 -68.885977 3.788384 BFGS: 6 17:47:39 -68.842175 15.480460 BFGS: 7 17:47:40 -68.931636 0.637786 BFGS: 8 17:47:40 -68.946187 0.979355 BFGS: 9 17:47:40 -68.994423 1.355555 BFGS: 10 17:47:41 -69.030090 1.381205 BFGS: 11 17:47:41 -69.062983 1.287249 BFGS: 12 17:47:42 -69.080021 0.690089 BFGS: 13 17:47:42 -69.118403 0.732818 BFGS: 14 17:47:42 -69.152142 0.993165 BFGS: 15 17:47:43 -69.164820 0.741728 BFGS: 16 17:47:43 -69.186075 0.835038 BFGS: 17 17:47:44 -69.207598 0.646396 BFGS: 18 17:47:44 -69.228020 0.528976 BFGS: 19 17:47:44 -69.247184 0.817910 BFGS: 20 17:47:44 -69.269780 1.003546 BFGS: 21 17:47:44 -69.287950 1.095660 BFGS: 22 17:47:44 -69.305606 1.129869 BFGS: 23 17:47:45 -69.325702 1.089954 BFGS: 24 17:47:45 -69.341772 0.999585 BFGS: 25 17:47:45 -69.356651 0.839368 BFGS: 26 17:47:45 -69.370268 0.657046 BFGS: 27 17:47:45 -69.400946 0.463712 BFGS: 28 17:47:45 -69.411010 0.354492 BFGS: 29 17:47:45 -69.417816 0.214764 BFGS: 30 17:47:45 -69.421328 0.125458 BFGS: 31 17:47:45 -69.422729 0.437111 BFGS: 32 17:47:45 -69.424403 0.340592 BFGS: 33 17:47:45 -69.429192 0.334188 BFGS: 34 17:47:45 -69.433008 0.351706 BFGS: 35 17:47:45 -69.437380 0.666884 BFGS: 36 17:47:45 -69.443434 1.216777 BFGS: 37 17:47:45 -69.448002 1.659001 BFGS: 38 17:47:45 -69.452518 0.316427 BFGS: 39 17:47:45 -69.456970 0.557212 BFGS: 40 17:47:45 -69.462977 0.765279 BFGS: 41 17:47:46 -69.470866 0.924634 BFGS: 42 17:47:46 -69.474124 1.293047 BFGS: 43 17:47:46 -69.481182 2.019942 BFGS: 44 17:47:47 -69.488700 2.061555 BFGS: 45 17:47:47 -69.493769 2.336025 BFGS: 46 17:47:47 -69.499337 2.461435 BFGS: 47 17:47:47 -69.505526 2.604555 BFGS: 48 17:47:47 -69.518796 2.664590 BFGS: 49 17:47:47 -69.525443 2.700627 BFGS: 50 17:47:47 -69.532654 2.745278 BFGS: 51 17:47:48 -69.540247 2.780088 BFGS: 52 17:47:48 -69.548157 2.788006 BFGS: 53 17:47:48 -69.556340 2.774098 BFGS: 54 17:47:49 -69.564754 2.736247 BFGS: 55 17:47:49 -69.580989 2.669699 BFGS: 56 17:47:49 -69.588975 2.493242 BFGS: 57 17:47:49 -69.601396 2.499092 BFGS: 58 17:47:50 -69.609277 2.259737 BFGS: 59 17:47:50 -69.620768 2.181594 BFGS: 60 17:47:50 -69.628723 1.962838 BFGS: 61 17:47:51 -69.636655 1.758863 BFGS: 62 17:47:51 -69.644046 1.455215 BFGS: 63 17:47:51 -69.650681 1.070031 BFGS: 64 17:47:51 -69.656814 0.423408 BFGS: 65 17:47:52 -69.658599 0.256647 BFGS: 66 17:47:52 -69.660552 0.063938 BFGS: 67 17:47:52 -69.661661 0.104503 BFGS: 68 17:47:52 -69.662133 0.244143 BFGS: 69 17:47:53 -69.662638 0.238744 BFGS: 70 17:47:53 -69.663637 0.380797 BFGS: 71 17:47:53 -69.669197 0.782180 BFGS: 72 17:47:53 -69.673269 1.420638 BFGS: 73 17:47:53 -69.686429 1.867139 BFGS: 74 17:47:54 -69.701034 2.274551 BFGS: 75 17:47:54 -69.716701 2.641020 BFGS: 76 17:47:54 -69.733179 2.987881 BFGS: 77 17:47:55 -69.750268 3.310651 BFGS: 78 17:47:55 -69.768145 3.608843 BFGS: 79 17:47:55 -69.786052 3.900358 BFGS: 80 17:47:56 -69.810346 4.155566 BFGS: 81 17:47:56 -69.832526 4.398255 BFGS: 82 17:47:56 -69.850391 4.649313 BFGS: 83 17:47:56 -69.870722 4.810988 BFGS: 84 17:47:56 -69.891497 5.084097 BFGS: 85 17:47:57 -69.912344 5.259158 BFGS: 86 17:47:57 -69.928471 4.456129 BFGS: 87 17:47:57 -69.944875 4.576017 BFGS: 88 17:47:57 -69.961583 4.312966 BFGS: 89 17:47:57 -69.979600 3.980469 BFGS: 90 17:47:58 -69.999603 3.373454 BFGS: 91 17:47:58 -70.021541 2.602606 BFGS: 92 17:47:58 -70.041188 1.832155 BFGS: 93 17:47:58 -70.055656 1.357536 BFGS: 94 17:47:59 -70.070932 1.037576 BFGS: 95 17:47:59 -70.083002 0.749523 BFGS: 96 17:47:59 -70.097950 0.549365 BFGS: 97 17:47:59 -70.109097 0.413554 BFGS: 98 17:48:00 -70.119383 0.280634 BFGS: 99 17:48:00 -70.128208 0.179457 BFGS: 100 17:48:00 -70.135339 0.137472 BFGS: 101 17:48:01 -70.140916 0.108268 BFGS: 102 17:48:01 -70.144086 0.095534 BFGS: 103 17:48:01 -70.145044 0.070049 BFGS: 104 17:48:01 -70.145083 0.055481 BFGS: 105 17:48:02 -70.145113 0.030335 BFGS: 106 17:48:02 -70.145130 0.013503 BFGS: 107 17:48:02 -70.145145 0.002619 BFGS: 108 17:48:03 -70.145147 0.003184 BFGS: 109 17:48:03 -70.145148 0.002306 BFGS: 110 17:48:03 -70.145149 0.000942 BFGS: 111 17:48:03 -70.145149 0.000223 BFGS: 112 17:48:04 -70.145149 0.000032 BFGS: 113 17:48:04 -70.145149 0.000013 BFGS: 114 17:48:04 -70.145149 0.000003 BFGS: 115 17:48:04 -70.145149 0.000000 BFGS: 116 17:48:05 -70.145149 0.000000 BFGS: 117 17:48:05 -70.145149 0.000000 BFGS: 118 17:48:05 -70.145149 0.000000 Minimization converged after 118 steps. Maximum force component: 6.3670213223446045e-09 eV/Angstrom Maximum stress component: 6.996052138771894e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[0.00000000e+00 5.00000000e-01 7.50323076e-01] [5.00000000e-01 2.65802624e-33 2.49676924e-01] [1.53750504e-01 6.53750504e-01 3.09236157e-01] [8.46249496e-01 3.46249496e-01 3.09236157e-01] [6.53750504e-01 8.46249496e-01 6.90763843e-01] [3.46249496e-01 1.53750504e-01 6.90763843e-01] [2.57273619e-01 7.57273619e-01 7.51240515e-01] [7.42726381e-01 2.42726381e-01 7.51240515e-01] [7.57273619e-01 7.42726381e-01 2.48759485e-01] [2.42726381e-01 2.57273619e-01 2.48759485e-01] [1.53132042e-01 6.53132042e-01 6.00534882e-01] [8.46867958e-01 3.46867958e-01 6.00534882e-01] [6.53132042e-01 8.46867958e-01 3.99465118e-01] [3.46867958e-01 1.53132042e-01 3.99465118e-01] [0.00000000e+00 5.00000000e-01 6.99138784e-02] [5.00000000e-01 1.37098196e-32 9.30086122e-01]] cellpar = Cell([[5.50674306221929, -5.702928855462421e-36, 1.1931802480746009e-36], [-1.5821283292260256e-35, 5.506743062219301, -1.6963285968029643e-17], [7.288827307208168e-36, -1.0661357965638826e-17, 4.244909065468804]]) forces = [[ 2.33145395e-26 -1.63062957e-26 -4.41564855e-10] [ 7.11729859e-26 7.00639678e-26 4.41564855e-10] [ 1.07942339e-09 1.07942339e-09 -2.83796786e-09] [-1.07942339e-09 -1.07942339e-09 -2.83796786e-09] [ 1.07942339e-09 -1.07942339e-09 2.83796786e-09] [-1.07942339e-09 1.07942339e-09 2.83796786e-09] [ 7.74062050e-10 7.74062050e-10 1.54179885e-09] [-7.74062050e-10 -7.74062050e-10 1.54179885e-09] [ 7.74062050e-10 -7.74062050e-10 -1.54179885e-09] [-7.74062050e-10 7.74062050e-10 -1.54179885e-09] [ 6.36702132e-09 6.36702132e-09 -1.29904924e-09] [-6.36702132e-09 -6.36702132e-09 -1.29904924e-09] [ 6.36702132e-09 -6.36702132e-09 1.29904924e-09] [-6.36702132e-09 6.36702132e-09 1.29904924e-09] [-6.88749812e-27 2.56473575e-26 2.02795719e-09] [-7.11729859e-26 -6.60796430e-26 -2.02795719e-09]] stress = [-2.23680880e-10 -2.23680880e-10 -6.99605214e-10 -9.54189932e-26 -1.10582694e-27 -1.45782542e-43] energy per atom = -4.334175555966327 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.33420596] [0.24676683 0.74676683 0.28506519] [0.13447484 0.63447484 0.96084431] [0.13873182 0.63873182 0.18096575] [0. 0.5 0.60894013]] spacegroup = 113 cell = [[5.8625, 0, 0], [0, 5.8625, 0], [0, 0, 4.6363]] ========================================= Step Time Energy fmax BFGS: 0 17:48:11 -66.723163 8.669401 BFGS: 1 17:48:11 -68.297512 14.550793 BFGS: 2 17:48:11 -68.448805 14.920088 BFGS: 3 17:48:11 -69.086756 6.887766 BFGS: 4 17:48:11 -68.859212 12.276449 BFGS: 5 17:48:11 -69.255821 5.651371 BFGS: 6 17:48:11 -69.275537 5.365021 BFGS: 7 17:48:11 -69.311169 0.818482 BFGS: 8 17:48:12 -69.335301 0.536188 BFGS: 9 17:48:12 -69.355057 0.964871 BFGS: 10 17:48:12 -69.380599 0.941637 BFGS: 11 17:48:12 -69.411729 0.722826 BFGS: 12 17:48:12 -69.430726 0.650953 BFGS: 13 17:48:13 -69.459265 0.602795 BFGS: 14 17:48:13 -69.488426 0.533298 BFGS: 15 17:48:13 -69.513264 1.115830 BFGS: 16 17:48:13 -69.560045 1.986191 BFGS: 17 17:48:13 -69.648895 1.235016 BFGS: 18 17:48:13 -69.689839 1.428629 BFGS: 19 17:48:13 -69.737452 1.406422 BFGS: 20 17:48:13 -69.771753 1.059973 BFGS: 21 17:48:13 -69.798775 0.346604 BFGS: 22 17:48:14 -69.816963 0.363730 BFGS: 23 17:48:14 -69.836258 0.842397 BFGS: 24 17:48:14 -69.850854 1.002655 BFGS: 25 17:48:14 -69.869301 1.174182 BFGS: 26 17:48:14 -69.887499 1.134083 BFGS: 27 17:48:15 -69.908151 1.112526 BFGS: 28 17:48:15 -69.926032 0.924520 BFGS: 29 17:48:15 -69.942575 0.698204 BFGS: 30 17:48:15 -69.963859 0.398432 BFGS: 31 17:48:15 -69.977380 0.258541 BFGS: 32 17:48:15 -69.998047 0.624455 BFGS: 33 17:48:16 -69.999950 0.370712 BFGS: 34 17:48:16 -70.001640 0.462603 BFGS: 35 17:48:16 -70.004754 0.328221 BFGS: 36 17:48:17 -70.009416 0.640076 BFGS: 37 17:48:17 -70.013550 1.843824 BFGS: 38 17:48:17 -70.018234 0.366619 BFGS: 39 17:48:17 -70.020556 0.141341 BFGS: 40 17:48:17 -70.018304 0.245682 BFGS: 41 17:48:18 -70.019555 0.204083 BFGS: 42 17:48:18 -70.020387 0.295635 BFGS: 43 17:48:18 -70.025833 1.045613 BFGS: 44 17:48:19 -70.032086 1.540677 BFGS: 45 17:48:19 -70.038160 1.778138 BFGS: 46 17:48:19 -70.044651 1.879261 BFGS: 47 17:48:19 -70.054152 1.915199 BFGS: 48 17:48:20 -70.060808 1.876182 BFGS: 49 17:48:20 -70.067878 1.896907 BFGS: 50 17:48:20 -70.074794 1.977592 BFGS: 51 17:48:20 -70.081205 1.882882 BFGS: 52 17:48:21 -70.144407 1.777079 BFGS: 53 17:48:21 -70.163205 2.495591 BFGS: 54 17:48:21 -70.175831 1.909123 BFGS: 55 17:48:22 -70.187595 1.225636 BFGS: 56 17:48:22 -70.196040 0.459719 BFGS: 57 17:48:22 -70.202336 0.296218 BFGS: 58 17:48:23 -70.207217 0.982248 BFGS: 59 17:48:23 -70.209840 1.543822 BFGS: 60 17:48:23 -70.213330 1.860105 BFGS: 61 17:48:23 -70.216800 1.933602 BFGS: 62 17:48:23 -70.220272 1.634740 BFGS: 63 17:48:23 -70.225112 1.175848 BFGS: 64 17:48:24 -70.228062 0.500257 BFGS: 65 17:48:24 -70.229837 0.079058 BFGS: 66 17:48:24 -70.228232 0.108491 BFGS: 67 17:48:24 -70.228584 0.150327 BFGS: 68 17:48:25 -70.228750 0.014487 BFGS: 69 17:48:25 -70.230812 0.080039 BFGS: 70 17:48:25 -70.231075 0.266294 BFGS: 71 17:48:25 -70.229652 0.485451 BFGS: 72 17:48:25 -70.226365 0.919721 BFGS: 73 17:48:26 -70.229475 1.028465 BFGS: 74 17:48:26 -70.238291 1.301377 BFGS: 75 17:48:26 -70.226605 1.574390 BFGS: 76 17:48:26 -70.230933 1.028537 BFGS: 77 17:48:27 -70.233946 0.997760 BFGS: 78 17:48:27 -70.228834 0.881090 BFGS: 79 17:48:27 -70.234294 0.637134 BFGS: 80 17:48:27 -70.238058 0.551801 BFGS: 81 17:48:27 -70.242738 0.251733 BFGS: 82 17:48:28 -70.246797 0.242537 BFGS: 83 17:48:28 -70.243892 0.313071 BFGS: 84 17:48:28 -70.247639 0.030258 BFGS: 85 17:48:28 -70.247660 0.043639 BFGS: 86 17:48:28 -70.247678 0.036061 BFGS: 87 17:48:28 -70.247651 0.025615 BFGS: 88 17:48:29 -70.247656 0.016014 BFGS: 89 17:48:29 -70.247655 0.006712 BFGS: 90 17:48:29 -70.247651 0.000161 BFGS: 91 17:48:29 -70.247650 0.000093 BFGS: 92 17:48:29 -70.247650 0.000010 BFGS: 93 17:48:29 -70.247650 0.000001 BFGS: 94 17:48:30 -70.247650 0.000000 BFGS: 95 17:48:30 -70.247650 0.000000 BFGS: 96 17:48:30 -70.247650 0.000000 Minimization converged after 96 steps. Maximum force component: 6.7203977602776465e-09 eV/Angstrom Maximum stress component: 4.484887213882841e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[1.14641776e-32 5.00000000e-01 3.05420262e-01] [5.00000000e-01 2.09096213e-32 6.94579738e-01] [2.70282504e-01 7.70282504e-01 3.21975825e-01] [7.29717496e-01 2.29717496e-01 3.21975825e-01] [7.70282504e-01 7.29717496e-01 6.78024175e-01] [2.29717496e-01 2.70282504e-01 6.78024175e-01] [1.61419065e-01 6.61419065e-01 8.69188246e-01] [8.38580935e-01 3.38580935e-01 8.69188246e-01] [6.61419065e-01 8.38580935e-01 1.30811754e-01] [3.38580935e-01 1.61419065e-01 1.30811754e-01] [1.57035616e-01 6.57035616e-01 1.64025360e-01] [8.42964384e-01 3.42964384e-01 1.64025360e-01] [6.57035616e-01 8.42964384e-01 8.35974640e-01] [3.42964384e-01 1.57035616e-01 8.35974640e-01] [0.00000000e+00 5.00000000e-01 6.37049182e-01] [5.00000000e-01 0.00000000e+00 3.62950818e-01]] cellpar = Cell([[5.19485491699374, 7.075792069618217e-36, 9.73763462708904e-38], [2.840784754049462e-36, 5.194854916993752, 9.126525219428354e-18], [9.813094576361651e-37, 6.516354586136765e-18, 4.289513188471278]]) forces = [[ 8.63769979e-26 3.11615925e-26 -2.17813622e-09] [ 4.98290967e-46 3.30888549e-27 2.17813622e-09] [ 5.92104103e-09 5.92104103e-09 5.43662505e-09] [-5.92104103e-09 -5.92104103e-09 5.43662505e-09] [ 5.92104103e-09 -5.92104103e-09 -5.43662505e-09] [-5.92104103e-09 5.92104103e-09 -5.43662505e-09] [-5.83522853e-09 -5.83522853e-09 -6.10260661e-09] [ 5.83522853e-09 5.83522853e-09 -6.10260661e-09] [-5.83522853e-09 5.83522853e-09 6.10260661e-09] [ 5.83522853e-09 -5.83522853e-09 6.10260661e-09] [ 6.72039776e-09 6.72039776e-09 -1.31728648e-09] [-6.72039776e-09 -6.72039776e-09 -1.31728648e-09] [ 6.72039776e-09 -6.72039776e-09 1.31728648e-09] [-6.72039776e-09 6.72039776e-09 1.31728648e-09] [ 7.64403289e-26 3.60523254e-26 5.22120820e-09] [-1.19445279e-45 -7.93172617e-27 -5.22120820e-09]] stress = [-4.48488721e-10 -4.48488721e-10 7.55977367e-12 -5.09479467e-27 2.30249945e-28 4.86598939e-45] energy per atom = -4.340581841736287 =============================================== 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