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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 10:53:25 -66.625558 9.7372 BFGS: 1 10:53:25 -68.053695 14.6890 BFGS: 2 10:53:25 -68.280406 16.0969 BFGS: 3 10:53:25 -68.919782 7.3128 BFGS: 4 10:53:25 -68.924464 6.4336 BFGS: 5 10:53:25 -69.113957 5.6233 BFGS: 6 10:53:25 -69.143504 4.8536 BFGS: 7 10:53:25 -69.179893 1.1700 BFGS: 8 10:53:25 -69.200497 0.3851 BFGS: 9 10:53:25 -69.212102 0.6280 BFGS: 10 10:53:25 -69.225871 0.5827 BFGS: 11 10:53:25 -69.252427 0.6087 BFGS: 12 10:53:26 -69.227915 0.6265 BFGS: 13 10:53:26 -69.249123 0.5618 BFGS: 14 10:53:26 -69.272928 0.5988 BFGS: 15 10:53:26 -69.302762 0.8915 BFGS: 16 10:53:26 -69.329667 1.3084 BFGS: 17 10:53:26 -69.349980 1.7265 BFGS: 18 10:53:26 -69.381361 2.1031 BFGS: 19 10:53:26 -69.408449 3.1440 BFGS: 20 10:53:26 -69.472645 2.8933 BFGS: 21 10:53:26 -69.543322 3.9214 BFGS: 22 10:53:26 -69.596996 4.5719 BFGS: 23 10:53:26 -69.672283 3.3749 BFGS: 24 10:53:26 -69.731184 2.9524 BFGS: 25 10:53:26 -69.839028 1.2814 BFGS: 26 10:53:26 -69.871544 0.7994 BFGS: 27 10:53:26 -69.896031 0.3625 BFGS: 28 10:53:26 -69.910732 0.7579 BFGS: 29 10:53:26 -69.928790 1.3874 BFGS: 30 10:53:26 -69.944421 1.6499 BFGS: 31 10:53:26 -69.964874 1.7849 BFGS: 32 10:53:26 -69.986628 1.7237 BFGS: 33 10:53:26 -70.008761 1.5028 BFGS: 34 10:53:26 -70.031443 1.1584 BFGS: 35 10:53:26 -70.050123 0.7980 BFGS: 36 10:53:26 -70.020825 0.4190 BFGS: 37 10:53:26 -70.048247 0.4404 BFGS: 38 10:53:27 -70.057316 0.9014 BFGS: 39 10:53:27 -70.060328 1.1652 BFGS: 40 10:53:27 -70.063292 0.8177 BFGS: 41 10:53:27 -70.069731 0.7480 BFGS: 42 10:53:27 -70.076955 1.0033 BFGS: 43 10:53:27 -70.082245 0.4746 BFGS: 44 10:53:27 -70.085274 0.4626 BFGS: 45 10:53:27 -70.086157 0.1745 BFGS: 46 10:53:27 -70.086901 0.1903 BFGS: 47 10:53:27 -70.087117 0.0782 BFGS: 48 10:53:27 -70.087481 0.0444 BFGS: 49 10:53:27 -70.088017 0.1829 BFGS: 50 10:53:27 -70.089674 0.4395 BFGS: 51 10:53:27 -70.092928 0.9079 BFGS: 52 10:53:27 -70.097681 1.2396 BFGS: 53 10:53:27 -70.105787 1.4903 BFGS: 54 10:53:27 -70.109962 1.6122 BFGS: 55 10:53:27 -70.115761 1.6524 BFGS: 56 10:53:27 -70.121635 1.6096 BFGS: 57 10:53:27 -70.183178 1.5692 BFGS: 58 10:53:28 -70.190611 1.7511 BFGS: 59 10:53:28 -70.196395 0.7738 BFGS: 60 10:53:28 -70.199624 0.6417 BFGS: 61 10:53:28 -70.200231 0.2456 BFGS: 62 10:53:28 -70.200527 0.0817 BFGS: 63 10:53:28 -70.200706 0.2120 BFGS: 64 10:53:28 -70.200858 0.1474 BFGS: 65 10:53:28 -70.199410 0.2097 BFGS: 66 10:53:28 -70.200458 0.3695 BFGS: 67 10:53:28 -70.206169 0.5349 BFGS: 68 10:53:28 -70.208774 0.5847 BFGS: 69 10:53:29 -70.215909 0.5040 BFGS: 70 10:53:29 -70.219522 0.3594 BFGS: 71 10:53:29 -70.224241 0.2055 BFGS: 72 10:53:29 -70.228730 0.2728 BFGS: 73 10:53:29 -70.227753 0.3954 BFGS: 74 10:53:29 -70.231681 0.4669 BFGS: 75 10:53:29 -70.239190 0.6010 BFGS: 76 10:53:29 -70.230375 0.7802 BFGS: 77 10:53:29 -70.235318 0.8514 BFGS: 78 10:53:29 -70.235770 1.0656 BFGS: 79 10:53:29 -70.231020 1.1527 BFGS: 80 10:53:29 -70.231921 1.0220 BFGS: 81 10:53:29 -70.234744 1.0323 BFGS: 82 10:53:29 -70.238615 0.6700 BFGS: 83 10:53:30 -70.244106 0.6431 BFGS: 84 10:53:30 -70.244455 0.3565 BFGS: 85 10:53:30 -70.245953 0.0701 BFGS: 86 10:53:30 -70.246651 0.0554 BFGS: 87 10:53:31 -70.246710 0.0249 BFGS: 88 10:53:31 -70.246713 0.0241 BFGS: 89 10:53:31 -70.246721 0.0232 BFGS: 90 10:53:31 -70.246727 0.0220 BFGS: 91 10:53:31 -70.246730 0.0214 BFGS: 92 10:53:32 -70.246732 0.0212 BFGS: 93 10:53:32 -70.246732 0.0212 BFGS: 94 10:53:32 -70.246731 0.0212 BFGS: 95 10:53:32 -70.246731 0.0212 BFGS: 96 10:53:32 -70.246730 0.0212 BFGS: 97 10:53:33 -70.246730 0.0212 BFGS: 98 10:53:33 -70.246729 0.0211 BFGS: 99 10:53:33 -70.246728 0.0210 BFGS: 100 10:53:33 -70.246727 0.0208 BFGS: 101 10:53:33 -70.246725 0.0205 BFGS: 102 10:53:33 -70.246722 0.0200 BFGS: 103 10:53:34 -70.246718 0.0191 BFGS: 104 10:53:34 -70.246713 0.0196 BFGS: 105 10:53:34 -70.246710 0.0211 BFGS: 106 10:53:34 -70.246718 0.0231 BFGS: 107 10:53:34 -70.246760 0.0328 BFGS: 108 10:53:35 -70.246886 0.0509 BFGS: 109 10:53:35 -70.247143 0.0601 BFGS: 110 10:53:35 -70.247453 0.0443 BFGS: 111 10:53:35 -70.247625 0.0157 BFGS: 112 10:53:35 -70.247654 0.0019 BFGS: 113 10:53:35 -70.247651 0.0001 BFGS: 114 10:53:36 -70.247650 0.0000 BFGS: 115 10:53:36 -70.247650 0.0000 BFGS: 116 10:53:36 -70.247650 0.0000 BFGS: 117 10:53:36 -70.247650 0.0000 BFGS: 118 10:53:37 -70.247650 0.0000 Minimization converged after 118 steps. Maximum force component: 9.713870142937166e-09 eV/Angstrom Maximum stress component: 2.0322550502794192e-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 = [[1.04292532e-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([[5.1948549175631165, -1.811035794858866e-35, -1.7052300743649102e-37], [1.4573791008682892e-35, 5.1948549175631085, 7.09985702054888e-18], [-8.177952506025627e-36, 5.488473044435441e-18, 4.289513187710868]]) forces = [[-8.19603591e-30 -3.28708869e-27 -2.56261681e-09] [-8.19603591e-30 3.28299067e-27 2.56261681e-09] [-1.12564306e-09 -1.12564306e-09 -8.27084298e-10] [ 1.12564306e-09 1.12564306e-09 -8.27084298e-10] [-1.12564306e-09 1.12564306e-09 8.27084298e-10] [ 1.12564306e-09 -1.12564306e-09 8.27084298e-10] [ 2.33863834e-09 2.33863834e-09 2.00262389e-09] [-2.33863834e-09 -2.33863834e-09 2.00262389e-09] [ 2.33863834e-09 -2.33863834e-09 -2.00262389e-09] [-2.33863834e-09 2.33863834e-09 -2.00262389e-09] [-5.23874119e-09 -5.23874119e-09 2.57089257e-09] [ 5.23874119e-09 5.23874119e-09 2.57089257e-09] [-5.23874119e-09 5.23874119e-09 -2.57089257e-09] [ 5.23874119e-09 -5.23874119e-09 -2.57089257e-09] [ 1.85194835e-44 -1.24289895e-26 -9.71387014e-09] [-1.85194835e-44 1.24289895e-26 9.71387014e-09]] stress = [ 2.61469913e-11 2.61469913e-11 -2.03225505e-10 2.81389683e-26 3.14019492e-46 -2.62216469e-62] energy per atom = -4.340581841734144 =============================================== ==== 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 10:53:39 -66.169141 10.9178 BFGS: 1 10:53:40 -67.998744 12.8967 BFGS: 2 10:53:40 -67.885118 13.7984 BFGS: 3 10:53:40 -68.720300 2.3886 BFGS: 4 10:53:40 -68.503001 4.6371 BFGS: 5 10:53:40 -68.885977 3.7884 BFGS: 6 10:53:40 -68.842175 15.4805 BFGS: 7 10:53:40 -68.931636 0.6378 BFGS: 8 10:53:40 -68.946187 0.9794 BFGS: 9 10:53:41 -68.994423 1.3556 BFGS: 10 10:53:41 -69.030090 1.3812 BFGS: 11 10:53:41 -69.062983 1.2872 BFGS: 12 10:53:41 -69.080021 0.6901 BFGS: 13 10:53:41 -69.118403 0.7328 BFGS: 14 10:53:41 -69.152142 0.9932 BFGS: 15 10:53:41 -69.164820 0.7417 BFGS: 16 10:53:42 -69.186075 0.8350 BFGS: 17 10:53:42 -69.207598 0.6464 BFGS: 18 10:53:42 -69.228020 0.5290 BFGS: 19 10:53:42 -69.247184 0.8179 BFGS: 20 10:53:42 -69.269780 1.0035 BFGS: 21 10:53:42 -69.287950 1.0957 BFGS: 22 10:53:43 -69.305606 1.1299 BFGS: 23 10:53:43 -69.325702 1.0900 BFGS: 24 10:53:43 -69.341772 0.9996 BFGS: 25 10:53:43 -69.356651 0.8394 BFGS: 26 10:53:43 -69.370268 0.6570 BFGS: 27 10:53:44 -69.400946 0.4637 BFGS: 28 10:53:44 -69.411010 0.3545 BFGS: 29 10:53:44 -69.417816 0.2148 BFGS: 30 10:53:44 -69.421328 0.1255 BFGS: 31 10:53:45 -69.422729 0.4371 BFGS: 32 10:53:45 -69.424403 0.3406 BFGS: 33 10:53:45 -69.429192 0.3342 BFGS: 34 10:53:45 -69.433008 0.3517 BFGS: 35 10:53:46 -69.437380 0.6669 BFGS: 36 10:53:46 -69.443434 1.2168 BFGS: 37 10:53:46 -69.448002 1.6590 BFGS: 38 10:53:46 -69.452518 0.3164 BFGS: 39 10:53:47 -69.456970 0.5572 BFGS: 40 10:53:47 -69.462977 0.7653 BFGS: 41 10:53:47 -69.470866 0.9246 BFGS: 42 10:53:47 -69.474124 1.2930 BFGS: 43 10:53:47 -69.481182 2.0199 BFGS: 44 10:53:47 -69.488700 2.0616 BFGS: 45 10:53:47 -69.493769 2.3360 BFGS: 46 10:53:48 -69.499337 2.4614 BFGS: 47 10:53:48 -69.505526 2.6046 BFGS: 48 10:53:48 -69.518796 2.6646 BFGS: 49 10:53:48 -69.525443 2.7006 BFGS: 50 10:53:48 -69.532654 2.7453 BFGS: 51 10:53:48 -69.540247 2.7801 BFGS: 52 10:53:48 -69.548157 2.7880 BFGS: 53 10:53:49 -69.556340 2.7741 BFGS: 54 10:53:49 -69.564754 2.7362 BFGS: 55 10:53:49 -69.580989 2.6697 BFGS: 56 10:53:49 -69.588975 2.4932 BFGS: 57 10:53:49 -69.601396 2.4991 BFGS: 58 10:53:50 -69.609277 2.2597 BFGS: 59 10:53:50 -69.620768 2.1816 BFGS: 60 10:53:50 -69.628723 1.9628 BFGS: 61 10:53:50 -69.636655 1.7589 BFGS: 62 10:53:51 -69.644046 1.4552 BFGS: 63 10:53:51 -69.650681 1.0700 BFGS: 64 10:53:51 -69.656814 0.4234 BFGS: 65 10:53:51 -69.658599 0.2566 BFGS: 66 10:53:52 -69.660552 0.0639 BFGS: 67 10:53:52 -69.661661 0.1045 BFGS: 68 10:53:52 -69.662133 0.2441 BFGS: 69 10:53:53 -69.662638 0.2387 BFGS: 70 10:53:53 -69.663637 0.3808 BFGS: 71 10:53:53 -69.669197 0.7822 BFGS: 72 10:53:53 -69.673269 1.4206 BFGS: 73 10:53:54 -69.686429 1.8671 BFGS: 74 10:53:54 -69.701034 2.2746 BFGS: 75 10:53:54 -69.716701 2.6410 BFGS: 76 10:53:54 -69.733179 2.9879 BFGS: 77 10:53:55 -69.750268 3.3107 BFGS: 78 10:53:55 -69.768145 3.6088 BFGS: 79 10:53:55 -69.786052 3.9004 BFGS: 80 10:53:55 -69.810346 4.1556 BFGS: 81 10:53:55 -69.832526 4.3983 BFGS: 82 10:53:56 -69.850391 4.6493 BFGS: 83 10:53:56 -69.870722 4.8110 BFGS: 84 10:53:56 -69.891497 5.0841 BFGS: 85 10:53:56 -69.912344 5.2592 BFGS: 86 10:53:56 -69.928471 4.4561 BFGS: 87 10:53:56 -69.944875 4.5760 BFGS: 88 10:53:56 -69.961583 4.3130 BFGS: 89 10:53:56 -69.979600 3.9805 BFGS: 90 10:53:56 -69.999603 3.3735 BFGS: 91 10:53:56 -70.021541 2.6026 BFGS: 92 10:53:56 -70.041188 1.8322 BFGS: 93 10:53:56 -70.055656 1.3575 BFGS: 94 10:53:56 -70.070932 1.0376 BFGS: 95 10:53:56 -70.083002 0.7495 BFGS: 96 10:53:56 -70.097950 0.5494 BFGS: 97 10:53:56 -70.109098 0.4136 BFGS: 98 10:53:56 -70.119383 0.2806 BFGS: 99 10:53:56 -70.128208 0.1795 BFGS: 100 10:53:56 -70.135339 0.1375 BFGS: 101 10:53:57 -70.140916 0.1083 BFGS: 102 10:53:57 -70.144086 0.0955 BFGS: 103 10:53:57 -70.145044 0.0700 BFGS: 104 10:53:57 -70.145083 0.0555 BFGS: 105 10:53:57 -70.145113 0.0303 BFGS: 106 10:53:57 -70.145130 0.0135 BFGS: 107 10:53:57 -70.145145 0.0026 BFGS: 108 10:53:57 -70.145147 0.0032 BFGS: 109 10:53:57 -70.145148 0.0023 BFGS: 110 10:53:57 -70.145149 0.0009 BFGS: 111 10:53:57 -70.145149 0.0002 BFGS: 112 10:53:57 -70.145149 0.0000 BFGS: 113 10:53:57 -70.145149 0.0000 BFGS: 114 10:53:57 -70.145149 0.0000 BFGS: 115 10:53:57 -70.145149 0.0000 BFGS: 116 10:53:57 -70.145149 0.0000 BFGS: 117 10:53:57 -70.145149 0.0000 BFGS: 118 10:53:57 -70.145149 0.0000 BFGS: 119 10:53:57 -70.145149 0.0000 BFGS: 120 10:53:58 -70.145149 0.0000 Minimization converged after 120 steps. Maximum force component: 5.040362280485453e-09 eV/Angstrom Maximum stress component: 1.424208656170527e-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 7.50323077e-01] [5.00000000e-01 0.00000000e+00 2.49676923e-01] [1.53750504e-01 6.53750504e-01 3.09236159e-01] [8.46249496e-01 3.46249496e-01 3.09236159e-01] [6.53750504e-01 8.46249496e-01 6.90763841e-01] [3.46249496e-01 1.53750504e-01 6.90763841e-01] [2.57273619e-01 7.57273619e-01 7.51240517e-01] [7.42726381e-01 2.42726381e-01 7.51240517e-01] [7.57273619e-01 7.42726381e-01 2.48759483e-01] [2.42726381e-01 2.57273619e-01 2.48759483e-01] [1.53132042e-01 6.53132042e-01 6.00534884e-01] [8.46867958e-01 3.46867958e-01 6.00534884e-01] [6.53132042e-01 8.46867958e-01 3.99465116e-01] [3.46867958e-01 1.53132042e-01 3.99465116e-01] [1.30580510e-32 5.00000000e-01 6.99138796e-02] [5.00000000e-01 7.69811178e-33 9.30086120e-01]] cellpar = Cell([[5.5067430646364315, -3.284024261345629e-36, 4.588332970396229e-38], [-8.715632144246545e-36, 5.506743064636424, 3.648694744217443e-19], [2.8720770718123544e-37, 2.456528880212891e-19, 4.244909066455961]]) forces = [[-3.41027539e-46 -2.91685766e-28 -5.04036228e-09] [ 3.41027539e-46 2.93857793e-28 5.04036228e-09] [-2.02090400e-10 -2.02090400e-10 1.28790895e-09] [ 2.02090400e-10 2.02090400e-10 1.28790895e-09] [-2.02090400e-10 2.02090400e-10 -1.28790895e-09] [ 2.02090400e-10 -2.02090400e-10 -1.28790895e-09] [-4.54629584e-10 -4.54629584e-10 -2.77752902e-10] [ 4.54629584e-10 4.54629584e-10 -2.77752902e-10] [-4.54629584e-10 4.54629584e-10 2.77752902e-10] [ 4.54629584e-10 -4.54629584e-10 2.77752902e-10] [-7.76820909e-10 -7.76820909e-10 -5.54192971e-10] [ 7.76820909e-10 7.76820909e-10 -5.54192971e-10] [-7.76820909e-10 7.76820909e-10 5.54192971e-10] [ 7.76820909e-10 -7.76820909e-10 5.54192971e-10] [ 4.34405432e-30 9.53247105e-29 1.72228728e-09] [ 4.34405432e-30 -9.74967377e-29 -1.72228728e-09]] stress = [4.51779979e-11 4.51779979e-11 1.42420866e-10 1.62892872e-28 2.66924907e-48 6.26679213e-63] energy per atom = -4.334175555966564 =============================================== ==== 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 10:54:00 -66.723163 8.6694 BFGS: 1 10:54:00 -68.297512 14.5508 BFGS: 2 10:54:00 -68.448805 14.9201 BFGS: 3 10:54:00 -69.086756 6.8878 BFGS: 4 10:54:01 -68.859212 12.2764 BFGS: 5 10:54:01 -69.255821 5.6514 BFGS: 6 10:54:01 -69.275537 5.3650 BFGS: 7 10:54:01 -69.311169 0.8185 BFGS: 8 10:54:01 -69.335301 0.5362 BFGS: 9 10:54:02 -69.355057 0.9649 BFGS: 10 10:54:02 -69.380599 0.9416 BFGS: 11 10:54:02 -69.411729 0.7228 BFGS: 12 10:54:02 -69.430726 0.6510 BFGS: 13 10:54:03 -69.459265 0.6028 BFGS: 14 10:54:03 -69.488426 0.5333 BFGS: 15 10:54:03 -69.513264 1.1158 BFGS: 16 10:54:03 -69.560045 1.9862 BFGS: 17 10:54:04 -69.648895 1.2350 BFGS: 18 10:54:04 -69.689839 1.4286 BFGS: 19 10:54:04 -69.737452 1.4064 BFGS: 20 10:54:04 -69.771753 1.0600 BFGS: 21 10:54:04 -69.798775 0.3466 BFGS: 22 10:54:04 -69.816963 0.3637 BFGS: 23 10:54:05 -69.836258 0.8424 BFGS: 24 10:54:05 -69.850854 1.0027 BFGS: 25 10:54:05 -69.869301 1.1742 BFGS: 26 10:54:05 -69.887499 1.1341 BFGS: 27 10:54:05 -69.908151 1.1125 BFGS: 28 10:54:05 -69.926032 0.9245 BFGS: 29 10:54:05 -69.942575 0.6982 BFGS: 30 10:54:06 -69.963859 0.3984 BFGS: 31 10:54:06 -69.977380 0.2585 BFGS: 32 10:54:06 -69.998047 0.6245 BFGS: 33 10:54:06 -69.999950 0.3707 BFGS: 34 10:54:07 -70.001640 0.4626 BFGS: 35 10:54:07 -70.004754 0.3282 BFGS: 36 10:54:07 -70.009416 0.6401 BFGS: 37 10:54:07 -70.013550 1.8438 BFGS: 38 10:54:07 -70.018234 0.3666 BFGS: 39 10:54:08 -70.020556 0.1413 BFGS: 40 10:54:08 -70.018304 0.2457 BFGS: 41 10:54:08 -70.019555 0.2041 BFGS: 42 10:54:08 -70.020387 0.2956 BFGS: 43 10:54:08 -70.025833 1.0456 BFGS: 44 10:54:08 -70.032086 1.5407 BFGS: 45 10:54:08 -70.038160 1.7781 BFGS: 46 10:54:09 -70.044651 1.8793 BFGS: 47 10:54:09 -70.054152 1.9152 BFGS: 48 10:54:09 -70.060808 1.8762 BFGS: 49 10:54:09 -70.067878 1.8969 BFGS: 50 10:54:09 -70.074794 1.9776 BFGS: 51 10:54:09 -70.081205 1.8829 BFGS: 52 10:54:09 -70.144407 1.7771 BFGS: 53 10:54:10 -70.163205 2.4956 BFGS: 54 10:54:10 -70.175831 1.9091 BFGS: 55 10:54:10 -70.187595 1.2256 BFGS: 56 10:54:11 -70.196040 0.4597 BFGS: 57 10:54:11 -70.202336 0.2962 BFGS: 58 10:54:11 -70.207217 0.9822 BFGS: 59 10:54:11 -70.209840 1.5438 BFGS: 60 10:54:11 -70.213330 1.8601 BFGS: 61 10:54:11 -70.216800 1.9336 BFGS: 62 10:54:11 -70.220272 1.6347 BFGS: 63 10:54:12 -70.225112 1.1758 BFGS: 64 10:54:12 -70.228062 0.5003 BFGS: 65 10:54:12 -70.229837 0.0791 BFGS: 66 10:54:12 -70.228232 0.1085 BFGS: 67 10:54:12 -70.228584 0.1503 BFGS: 68 10:54:13 -70.228750 0.0145 BFGS: 69 10:54:13 -70.230812 0.0800 BFGS: 70 10:54:13 -70.231075 0.2663 BFGS: 71 10:54:13 -70.229652 0.4855 BFGS: 72 10:54:14 -70.226365 0.9197 BFGS: 73 10:54:14 -70.229475 1.0285 BFGS: 74 10:54:14 -70.238291 1.3014 BFGS: 75 10:54:14 -70.226605 1.5744 BFGS: 76 10:54:15 -70.230933 1.0285 BFGS: 77 10:54:15 -70.233946 0.9978 BFGS: 78 10:54:15 -70.228834 0.8811 BFGS: 79 10:54:15 -70.234294 0.6371 BFGS: 80 10:54:15 -70.238058 0.5518 BFGS: 81 10:54:16 -70.242738 0.2517 BFGS: 82 10:54:16 -70.246797 0.2425 BFGS: 83 10:54:16 -70.243892 0.3131 BFGS: 84 10:54:16 -70.247639 0.0303 BFGS: 85 10:54:16 -70.247660 0.0436 BFGS: 86 10:54:16 -70.247678 0.0361 BFGS: 87 10:54:16 -70.247651 0.0256 BFGS: 88 10:54:17 -70.247656 0.0160 BFGS: 89 10:54:17 -70.247655 0.0067 BFGS: 90 10:54:17 -70.247651 0.0002 BFGS: 91 10:54:17 -70.247650 0.0001 BFGS: 92 10:54:17 -70.247650 0.0000 BFGS: 93 10:54:17 -70.247650 0.0000 BFGS: 94 10:54:17 -70.247650 0.0000 BFGS: 95 10:54:18 -70.247650 0.0000 BFGS: 96 10:54:18 -70.247650 0.0000 Minimization converged after 96 steps. Maximum force component: 9.267566760219475e-09 eV/Angstrom Maximum stress component: 4.516274479271103e-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 = [[1.76756463e-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 6.37049182e-01] [5.00000000e-01 0.00000000e+00 3.62950818e-01]] cellpar = Cell([[5.194854917135267, -2.500614229350516e-35, -4.803594467841919e-36], [1.283779967621602e-35, 5.19485491713528, 1.8132548615906137e-17], [2.060611592517013e-40, 1.2440228588653779e-17, 4.289513188317038]]) forces = [[-2.04900898e-30 -9.01854098e-27 -3.10978100e-09] [-2.04900898e-30 9.01882912e-27 3.10978100e-09] [ 6.02693114e-09 6.02693114e-09 5.50738415e-09] [-6.02693114e-09 -6.02693114e-09 5.50738415e-09] [ 6.02693114e-09 -6.02693114e-09 -5.50738415e-09] [-6.02693114e-09 6.02693114e-09 -5.50738415e-09] [-5.93786616e-09 -5.93786616e-09 -6.23390999e-09] [ 5.93786616e-09 5.93786616e-09 -6.23390999e-09] [-5.93786616e-09 5.93786616e-09 6.23390999e-09] [ 5.93786616e-09 -5.93786616e-09 6.23390999e-09] [ 6.75080313e-09 6.75080313e-09 -1.34575512e-09] [-6.75080313e-09 -6.75080313e-09 -1.34575512e-09] [ 6.75080313e-09 -6.75080313e-09 1.34575512e-09] [-6.75080313e-09 6.75080313e-09 1.34575512e-09] [-4.09801795e-30 2.68732291e-26 9.26756676e-09] [-4.09801795e-30 -2.68732291e-26 -9.26756676e-09]] stress = [-4.51627448e-10 -4.51627448e-10 1.87787923e-11 -7.17952556e-26 2.23105105e-50 -2.47814285e-61] energy per atom = -4.340581841736609 =============================================== 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