element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 15:07:02 -138.009807 0.4974 BFGS: 1 15:07:02 -138.038057 0.2903 BFGS: 2 15:07:03 -138.061175 0.0905 BFGS: 3 15:07:03 -138.063928 0.0689 BFGS: 4 15:07:04 -138.068024 0.1118 BFGS: 5 15:07:04 -138.076203 0.1940 BFGS: 6 15:07:05 -138.089896 0.2565 BFGS: 7 15:07:06 -138.103885 0.2145 BFGS: 8 15:07:06 -138.114160 0.1269 BFGS: 9 15:07:07 -138.118078 0.0773 BFGS: 10 15:07:08 -138.120417 0.0813 BFGS: 11 15:07:09 -138.125412 0.1158 BFGS: 12 15:07:09 -138.128405 0.0777 BFGS: 13 15:07:10 -138.129668 0.0438 BFGS: 14 15:07:11 -138.130218 0.0383 BFGS: 15 15:07:12 -138.130840 0.0413 BFGS: 16 15:07:13 -138.131684 0.0425 BFGS: 17 15:07:14 -138.132675 0.0529 BFGS: 18 15:07:15 -138.133736 0.0617 BFGS: 19 15:07:15 -138.134947 0.0532 BFGS: 20 15:07:15 -138.136257 0.0539 BFGS: 21 15:07:16 -138.137314 0.0428 BFGS: 22 15:07:17 -138.138024 0.0464 BFGS: 23 15:07:18 -138.138700 0.0454 BFGS: 24 15:07:18 -138.139671 0.0550 BFGS: 25 15:07:19 -138.140960 0.0688 BFGS: 26 15:07:20 -138.142137 0.0562 BFGS: 27 15:07:21 -138.142846 0.0386 BFGS: 28 15:07:21 -138.143307 0.0404 BFGS: 29 15:07:22 -138.143979 0.0548 BFGS: 30 15:07:23 -138.145087 0.0709 BFGS: 31 15:07:23 -138.146398 0.0683 BFGS: 32 15:07:24 -138.147411 0.0445 BFGS: 33 15:07:25 -138.148045 0.0482 BFGS: 34 15:07:25 -138.148744 0.0640 BFGS: 35 15:07:26 -138.150208 0.0861 BFGS: 36 15:07:26 -138.152188 0.0932 BFGS: 37 15:07:27 -138.154080 0.0630 BFGS: 38 15:07:27 -138.155028 0.0373 BFGS: 39 15:07:28 -138.155455 0.0311 BFGS: 40 15:07:28 -138.155991 0.0396 BFGS: 41 15:07:29 -138.157064 0.0642 BFGS: 42 15:07:29 -138.158704 0.0893 BFGS: 43 15:07:30 -138.160628 0.0905 BFGS: 44 15:07:30 -138.162141 0.0617 BFGS: 45 15:07:31 -138.163021 0.0362 BFGS: 46 15:07:31 -138.163551 0.0308 BFGS: 47 15:07:32 -138.163937 0.0380 BFGS: 48 15:07:33 -138.164420 0.0431 BFGS: 49 15:07:33 -138.165120 0.0441 BFGS: 50 15:07:33 -138.166179 0.0533 BFGS: 51 15:07:34 -138.167419 0.0532 BFGS: 52 15:07:34 -138.168243 0.0322 BFGS: 53 15:07:34 -138.168509 0.0187 BFGS: 54 15:07:35 -138.168586 0.0207 BFGS: 55 15:07:35 -138.168675 0.0226 BFGS: 56 15:07:36 -138.168881 0.0267 BFGS: 57 15:07:36 -138.169323 0.0341 BFGS: 58 15:07:37 -138.170067 0.0401 BFGS: 59 15:07:37 -138.170891 0.0346 BFGS: 60 15:07:37 -138.171221 0.0221 BFGS: 61 15:07:38 -138.171429 0.0181 BFGS: 62 15:07:38 -138.171654 0.0210 BFGS: 63 15:07:39 -138.172083 0.0288 BFGS: 64 15:07:39 -138.172679 0.0346 BFGS: 65 15:07:40 -138.173349 0.0292 BFGS: 66 15:07:40 -138.173674 0.0214 BFGS: 67 15:07:40 -138.173814 0.0214 BFGS: 68 15:07:41 -138.173974 0.0266 BFGS: 69 15:07:41 -138.174356 0.0318 BFGS: 70 15:07:42 -138.175132 0.0376 BFGS: 71 15:07:42 -138.175879 0.0312 BFGS: 72 15:07:42 -138.176254 0.0195 BFGS: 73 15:07:43 -138.176336 0.0203 BFGS: 74 15:07:43 -138.176444 0.0207 BFGS: 75 15:07:44 -138.176695 0.0213 BFGS: 76 15:07:44 -138.177191 0.0247 BFGS: 77 15:07:45 -138.178069 0.0344 BFGS: 78 15:07:45 -138.179081 0.0313 BFGS: 79 15:07:45 -138.179740 0.0203 BFGS: 80 15:07:46 -138.179856 0.0202 BFGS: 81 15:07:46 -138.179916 0.0189 BFGS: 82 15:07:47 -138.180035 0.0169 BFGS: 83 15:07:47 -138.180348 0.0211 BFGS: 84 15:07:47 -138.180957 0.0304 BFGS: 85 15:07:48 -138.181759 0.0296 BFGS: 86 15:07:48 -138.182304 0.0160 BFGS: 87 15:07:49 -138.182452 0.0130 BFGS: 88 15:07:49 -138.182481 0.0133 BFGS: 89 15:07:49 -138.182509 0.0135 BFGS: 90 15:07:50 -138.182580 0.0138 BFGS: 91 15:07:50 -138.182734 0.0141 BFGS: 92 15:07:51 -138.183046 0.0212 BFGS: 93 15:07:51 -138.183513 0.0237 BFGS: 94 15:07:52 -138.183909 0.0162 BFGS: 95 15:07:52 -138.184056 0.0142 BFGS: 96 15:07:53 -138.184087 0.0140 BFGS: 97 15:07:53 -138.184123 0.0138 BFGS: 98 15:07:53 -138.184210 0.0134 BFGS: 99 15:07:54 -138.184432 0.0165 BFGS: 100 15:07:54 -138.184891 0.0237 BFGS: 101 15:07:54 -138.185450 0.0272 BFGS: 102 15:07:55 -138.185963 0.0228 BFGS: 103 15:07:55 -138.186318 0.0149 BFGS: 104 15:07:55 -138.186427 0.0120 BFGS: 105 15:07:55 -138.186460 0.0123 BFGS: 106 15:07:56 -138.186517 0.0128 BFGS: 107 15:07:56 -138.186616 0.0131 BFGS: 108 15:07:56 -138.186852 0.0188 BFGS: 109 15:07:56 -138.187280 0.0250 BFGS: 110 15:07:57 -138.187712 0.0249 BFGS: 111 15:07:57 -138.188050 0.0184 BFGS: 112 15:07:57 -138.188248 0.0090 BFGS: 113 15:07:58 -138.188283 0.0094 BFGS: 114 15:07:58 -138.188313 0.0097 BFGS: 115 15:07:58 -138.188319 0.0113 BFGS: 116 15:07:58 -138.188411 0.0177 BFGS: 117 15:07:59 -138.188760 0.0264 BFGS: 118 15:07:59 -138.189205 0.0300 BFGS: 119 15:07:59 -138.189649 0.0294 BFGS: 120 15:07:59 -138.190077 0.0249 BFGS: 121 15:08:00 -138.190434 0.0164 BFGS: 122 15:08:00 -138.190594 0.0038 BFGS: 123 15:08:00 -138.190607 0.0034 BFGS: 124 15:08:00 -138.190618 0.0032 BFGS: 125 15:08:01 -138.190624 0.0032 BFGS: 126 15:08:01 -138.190646 0.0037 BFGS: 127 15:08:01 -138.190675 0.0050 BFGS: 128 15:08:02 -138.190708 0.0046 BFGS: 129 15:08:02 -138.190721 0.0022 BFGS: 130 15:08:02 -138.190723 0.0010 BFGS: 131 15:08:02 -138.190723 0.0010 BFGS: 132 15:08:03 -138.190723 0.0010 BFGS: 133 15:08:03 -138.190724 0.0010 BFGS: 134 15:08:03 -138.190726 0.0018 BFGS: 135 15:08:03 -138.190730 0.0030 BFGS: 136 15:08:04 -138.190737 0.0040 BFGS: 137 15:08:04 -138.190747 0.0038 BFGS: 138 15:08:04 -138.190753 0.0020 BFGS: 139 15:08:04 -138.190755 0.0013 BFGS: 140 15:08:05 -138.190755 0.0013 BFGS: 141 15:08:05 -138.190755 0.0012 BFGS: 142 15:08:05 -138.190755 0.0012 BFGS: 143 15:08:05 -138.190756 0.0016 BFGS: 144 15:08:05 -138.190758 0.0026 BFGS: 145 15:08:05 -138.190765 0.0039 BFGS: 146 15:08:06 -138.190778 0.0052 BFGS: 147 15:08:06 -138.190799 0.0051 BFGS: 148 15:08:06 -138.190815 0.0029 BFGS: 149 15:08:06 -138.190821 0.0011 BFGS: 150 15:08:06 -138.190821 0.0012 BFGS: 151 15:08:06 -138.190821 0.0012 BFGS: 152 15:08:07 -138.190820 0.0012 BFGS: 153 15:08:07 -138.190820 0.0012 BFGS: 154 15:08:07 -138.190820 0.0011 BFGS: 155 15:08:07 -138.190820 0.0011 BFGS: 156 15:08:07 -138.190822 0.0016 BFGS: 157 15:08:07 -138.190828 0.0022 BFGS: 158 15:08:07 -138.190839 0.0022 BFGS: 159 15:08:07 -138.190851 0.0013 BFGS: 160 15:08:07 -138.190858 0.0003 BFGS: 161 15:08:07 -138.190861 0.0000 BFGS: 162 15:08:07 -138.190861 0.0000 BFGS: 163 15:08:07 -138.190861 0.0000 BFGS: 164 15:08:08 -138.190861 0.0000 BFGS: 165 15:08:08 -138.190861 0.0000 BFGS: 166 15:08:08 -138.190861 0.0000 BFGS: 167 15:08:08 -138.190861 0.0000 Minimization converged after 167 steps. Maximum force component: 6.891052736261636e-09 eV/Angstrom Maximum stress component: 3.012102657076905e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.85082835 0.46951587 0.96364565] [0.64917165 0.53048413 0.46364565] [0.14917165 0.96951587 0.53635435] [0.35082835 0.03048413 0.03635435] [0.81696432 0.75721382 0.10183604] [0.68303568 0.24278618 0.60183604] [0.18303568 0.25721382 0.39816396] [0.31696432 0.74278618 0.89816396] [0.47022717 0.29154538 0.77938174] [0.02977283 0.70845462 0.27938174] [0.52977283 0.79154538 0.72061826] [0.97022717 0.20845462 0.22061826] [0.32743575 0.37311306 0.64117891] [0.17256425 0.62688694 0.14117891] [0.67256425 0.87311306 0.85882109] [0.82743575 0.12688694 0.35882109] [0.46515407 0.59279475 0.27537516] [0.03484593 0.40720525 0.77537516] [0.53484593 0.09279475 0.22462484] [0.96515407 0.90720525 0.72462484] [0.39407326 0.8729229 0.40769932] [0.10592674 0.1270771 0.90769932] [0.60592674 0.3729229 0.09230068] [0.89407326 0.6270771 0.59230068] [0.7627347 0.61708024 0.01237137] [0.7372653 0.38291976 0.51237137] [0.2372653 0.11708024 0.48762863] [0.2627347 0.88291976 0.98762863] [0.39214119 0.4703275 0.7387376 ] [0.10785881 0.5296725 0.2387376 ] [0.60785881 0.9703275 0.7612624 ] [0.89214119 0.0296725 0.2612624 ] [0.49866763 0.77328075 0.35883151] [0.00133237 0.22671925 0.85883151] [0.50133237 0.27328075 0.14116849] [0.99866763 0.72671925 0.64116849]] cellpar = Cell([8.040164360193026, 4.049195603565017, 7.818667573046173]) forces = [[ 7.45395870e-10 1.44276234e-09 1.82703577e-10] [-7.45395870e-10 -1.44276234e-09 1.82703577e-10] [-7.45395870e-10 1.44276234e-09 -1.82703577e-10] [ 7.45395870e-10 -1.44276234e-09 -1.82703577e-10] [ 9.49448653e-10 -1.30704363e-09 -1.80816031e-09] [-9.49448653e-10 1.30704363e-09 -1.80816031e-09] [-9.49448653e-10 -1.30704363e-09 1.80816031e-09] [ 9.49448653e-10 1.30704363e-09 1.80816031e-09] [ 4.31117013e-09 -1.89425150e-10 3.25140301e-09] [-4.31117013e-09 1.89425150e-10 3.25140301e-09] [-4.31117013e-09 -1.89425150e-10 -3.25140301e-09] [ 4.31117013e-09 1.89425150e-10 -3.25140301e-09] [-2.87751882e-09 3.53417801e-09 2.12322883e-09] [ 2.87751882e-09 -3.53417801e-09 2.12322883e-09] [ 2.87751882e-09 3.53417801e-09 -2.12322883e-09] [-2.87751882e-09 -3.53417801e-09 -2.12322883e-09] [-1.60540608e-09 2.11857351e-09 6.89105274e-09] [ 1.60540608e-09 -2.11857351e-09 6.89105274e-09] [ 1.60540608e-09 2.11857351e-09 -6.89105274e-09] [-1.60540608e-09 -2.11857351e-09 -6.89105274e-09] [ 1.13715205e-09 -3.51515093e-09 -4.83968177e-09] [-1.13715205e-09 3.51515093e-09 -4.83968177e-09] [-1.13715205e-09 -3.51515093e-09 4.83968177e-09] [ 1.13715205e-09 3.51515093e-09 4.83968177e-09] [ 1.79781693e-09 3.76352117e-10 2.84392257e-09] [-1.79781693e-09 -3.76352117e-10 2.84392257e-09] [-1.79781693e-09 3.76352117e-10 -2.84392257e-09] [ 1.79781693e-09 -3.76352117e-10 -2.84392257e-09] [ 4.66329314e-09 -1.51367500e-09 -5.09721155e-09] [-4.66329314e-09 1.51367500e-09 -5.09721155e-09] [-4.66329314e-09 -1.51367500e-09 5.09721155e-09] [ 4.66329314e-09 1.51367500e-09 5.09721155e-09] [ 2.25888925e-09 1.40646532e-09 -6.16673938e-09] [-2.25888925e-09 -1.40646532e-09 -6.16673938e-09] [-2.25888925e-09 1.40646532e-09 6.16673938e-09] [ 2.25888925e-09 -1.40646532e-09 6.16673938e-09]] stress = [5.50972279e-11 3.01210266e-10 1.43395618e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8024176001281296 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 15:08:11 -138.078225 0.5244 BFGS: 1 15:08:11 -138.133548 0.3345 BFGS: 2 15:08:12 -138.176539 0.0735 BFGS: 3 15:08:12 -138.178515 0.0648 BFGS: 4 15:08:12 -138.181956 0.0804 BFGS: 5 15:08:13 -138.188156 0.1241 BFGS: 6 15:08:13 -138.198062 0.1880 BFGS: 7 15:08:13 -138.207583 0.1707 BFGS: 8 15:08:13 -138.213016 0.0918 BFGS: 9 15:08:13 -138.215126 0.0900 BFGS: 10 15:08:13 -138.217021 0.0854 BFGS: 11 15:08:13 -138.220545 0.1054 BFGS: 12 15:08:14 -138.223605 0.1047 BFGS: 13 15:08:14 -138.225345 0.0520 BFGS: 14 15:08:14 -138.226150 0.0399 BFGS: 15 15:08:14 -138.226630 0.0350 BFGS: 16 15:08:14 -138.227439 0.0522 BFGS: 17 15:08:14 -138.228319 0.0555 BFGS: 18 15:08:14 -138.229469 0.0670 BFGS: 19 15:08:15 -138.230851 0.0745 BFGS: 20 15:08:15 -138.232283 0.0648 BFGS: 21 15:08:15 -138.233228 0.0409 BFGS: 22 15:08:15 -138.233751 0.0338 BFGS: 23 15:08:15 -138.234237 0.0424 BFGS: 24 15:08:15 -138.235015 0.0570 BFGS: 25 15:08:16 -138.236149 0.0573 BFGS: 26 15:08:16 -138.237202 0.0437 BFGS: 27 15:08:16 -138.237910 0.0319 BFGS: 28 15:08:16 -138.238298 0.0334 BFGS: 29 15:08:16 -138.238794 0.0450 BFGS: 30 15:08:16 -138.239751 0.0572 BFGS: 31 15:08:16 -138.241145 0.0655 BFGS: 32 15:08:16 -138.242518 0.0539 BFGS: 33 15:08:16 -138.243412 0.0506 BFGS: 34 15:08:17 -138.243983 0.0472 BFGS: 35 15:08:17 -138.244585 0.0409 BFGS: 36 15:08:17 -138.245483 0.0511 BFGS: 37 15:08:17 -138.246601 0.0510 BFGS: 38 15:08:17 -138.247725 0.0418 BFGS: 39 15:08:17 -138.248638 0.0431 BFGS: 40 15:08:17 -138.249327 0.0434 BFGS: 41 15:08:17 -138.249937 0.0368 BFGS: 42 15:08:17 -138.250722 0.0369 BFGS: 43 15:08:17 -138.251626 0.0464 BFGS: 44 15:08:17 -138.252651 0.0436 BFGS: 45 15:08:17 -138.253394 0.0359 BFGS: 46 15:08:17 -138.253840 0.0253 BFGS: 47 15:08:18 -138.254116 0.0277 BFGS: 48 15:08:18 -138.254527 0.0291 BFGS: 49 15:08:18 -138.255288 0.0427 BFGS: 50 15:08:18 -138.256477 0.0512 BFGS: 51 15:08:18 -138.257611 0.0415 BFGS: 52 15:08:18 -138.258294 0.0237 BFGS: 53 15:08:18 -138.258528 0.0217 BFGS: 54 15:08:18 -138.258754 0.0263 BFGS: 55 15:08:18 -138.259054 0.0319 BFGS: 56 15:08:18 -138.259554 0.0320 BFGS: 57 15:08:18 -138.260078 0.0214 BFGS: 58 15:08:18 -138.260372 0.0182 BFGS: 59 15:08:18 -138.260445 0.0169 BFGS: 60 15:08:19 -138.260592 0.0185 BFGS: 61 15:08:19 -138.260912 0.0230 BFGS: 62 15:08:19 -138.261531 0.0335 BFGS: 63 15:08:19 -138.262422 0.0398 BFGS: 64 15:08:19 -138.263507 0.0422 BFGS: 65 15:08:19 -138.264836 0.0407 BFGS: 66 15:08:19 -138.266190 0.0365 BFGS: 67 15:08:19 -138.267551 0.0324 BFGS: 68 15:08:19 -138.268346 0.0225 BFGS: 69 15:08:19 -138.268465 0.0168 BFGS: 70 15:08:19 -138.268657 0.0226 BFGS: 71 15:08:19 -138.268808 0.0238 BFGS: 72 15:08:19 -138.269580 0.0312 BFGS: 73 15:08:20 -138.270795 0.0440 BFGS: 74 15:08:20 -138.271815 0.0437 BFGS: 75 15:08:20 -138.272618 0.0384 BFGS: 76 15:08:20 -138.273254 0.0310 BFGS: 77 15:08:20 -138.273854 0.0232 BFGS: 78 15:08:20 -138.274191 0.0172 BFGS: 79 15:08:20 -138.274407 0.0171 BFGS: 80 15:08:20 -138.274742 0.0259 BFGS: 81 15:08:20 -138.275381 0.0347 BFGS: 82 15:08:20 -138.276189 0.0433 BFGS: 83 15:08:20 -138.277107 0.0510 BFGS: 84 15:08:20 -138.278195 0.0562 BFGS: 85 15:08:20 -138.279430 0.0577 BFGS: 86 15:08:21 -138.280777 0.0541 BFGS: 87 15:08:21 -138.282121 0.0398 BFGS: 88 15:08:21 -138.282805 0.0211 BFGS: 89 15:08:21 -138.282874 0.0194 BFGS: 90 15:08:21 -138.283093 0.0189 BFGS: 91 15:08:21 -138.283230 0.0225 BFGS: 92 15:08:21 -138.283922 0.0372 BFGS: 93 15:08:21 -138.285229 0.0463 BFGS: 94 15:08:21 -138.286363 0.0456 BFGS: 95 15:08:21 -138.287151 0.0409 BFGS: 96 15:08:21 -138.287793 0.0342 BFGS: 97 15:08:21 -138.288305 0.0262 BFGS: 98 15:08:21 -138.288801 0.0170 BFGS: 99 15:08:22 -138.289030 0.0122 BFGS: 100 15:08:22 -138.289097 0.0127 BFGS: 101 15:08:22 -138.289138 0.0129 BFGS: 102 15:08:22 -138.289293 0.0134 BFGS: 103 15:08:22 -138.289534 0.0216 BFGS: 104 15:08:22 -138.289927 0.0271 BFGS: 105 15:08:22 -138.290256 0.0189 BFGS: 106 15:08:22 -138.290378 0.0100 BFGS: 107 15:08:22 -138.290391 0.0094 BFGS: 108 15:08:22 -138.290400 0.0094 BFGS: 109 15:08:22 -138.290419 0.0091 BFGS: 110 15:08:22 -138.290473 0.0099 BFGS: 111 15:08:23 -138.290600 0.0154 BFGS: 112 15:08:23 -138.290851 0.0194 BFGS: 113 15:08:23 -138.291042 0.0184 BFGS: 114 15:08:23 -138.291244 0.0092 BFGS: 115 15:08:23 -138.291299 0.0047 BFGS: 116 15:08:23 -138.291313 0.0048 BFGS: 117 15:08:23 -138.291326 0.0049 BFGS: 118 15:08:23 -138.291359 0.0056 BFGS: 119 15:08:23 -138.291417 0.0086 BFGS: 120 15:08:23 -138.291501 0.0106 BFGS: 121 15:08:23 -138.291566 0.0072 BFGS: 122 15:08:23 -138.291589 0.0034 BFGS: 123 15:08:23 -138.291595 0.0033 BFGS: 124 15:08:23 -138.291599 0.0032 BFGS: 125 15:08:24 -138.291609 0.0035 BFGS: 126 15:08:24 -138.291627 0.0060 BFGS: 127 15:08:24 -138.291663 0.0095 BFGS: 128 15:08:24 -138.291715 0.0123 BFGS: 129 15:08:24 -138.291764 0.0112 BFGS: 130 15:08:24 -138.291779 0.0059 BFGS: 131 15:08:24 -138.291778 0.0020 BFGS: 132 15:08:24 -138.291777 0.0016 BFGS: 133 15:08:24 -138.291778 0.0017 BFGS: 134 15:08:24 -138.291778 0.0022 BFGS: 135 15:08:24 -138.291780 0.0030 BFGS: 136 15:08:24 -138.291783 0.0043 BFGS: 137 15:08:25 -138.291790 0.0051 BFGS: 138 15:08:25 -138.291799 0.0040 BFGS: 139 15:08:25 -138.291806 0.0016 BFGS: 140 15:08:25 -138.291810 0.0004 BFGS: 141 15:08:25 -138.291811 0.0003 BFGS: 142 15:08:25 -138.291811 0.0003 BFGS: 143 15:08:25 -138.291812 0.0003 BFGS: 144 15:08:26 -138.291812 0.0003 BFGS: 145 15:08:26 -138.291812 0.0004 BFGS: 146 15:08:26 -138.291811 0.0006 BFGS: 147 15:08:26 -138.291811 0.0005 BFGS: 148 15:08:26 -138.291810 0.0003 BFGS: 149 15:08:26 -138.291810 0.0002 BFGS: 150 15:08:26 -138.291810 0.0002 BFGS: 151 15:08:26 -138.291810 0.0002 BFGS: 152 15:08:26 -138.291810 0.0003 BFGS: 153 15:08:26 -138.291810 0.0005 BFGS: 154 15:08:27 -138.291810 0.0007 BFGS: 155 15:08:27 -138.291809 0.0008 BFGS: 156 15:08:27 -138.291807 0.0006 BFGS: 157 15:08:27 -138.291806 0.0002 BFGS: 158 15:08:27 -138.291806 0.0000 BFGS: 159 15:08:27 -138.291806 0.0000 BFGS: 160 15:08:27 -138.291806 0.0000 BFGS: 161 15:08:27 -138.291806 0.0000 BFGS: 162 15:08:28 -138.291806 0.0000 BFGS: 163 15:08:28 -138.291806 0.0000 BFGS: 164 15:08:28 -138.291806 0.0000 BFGS: 165 15:08:28 -138.291806 0.0000 BFGS: 166 15:08:28 -138.291806 0.0000 BFGS: 167 15:08:28 -138.291806 0.0000 BFGS: 168 15:08:28 -138.291806 0.0000 BFGS: 169 15:08:28 -138.291806 0.0000 BFGS: 170 15:08:28 -138.291806 0.0000 BFGS: 171 15:08:29 -138.291806 0.0000 BFGS: 172 15:08:29 -138.291806 0.0000 BFGS: 173 15:08:29 -138.291806 0.0000 BFGS: 174 15:08:29 -138.291806 0.0000 BFGS: 175 15:08:29 -138.291806 0.0000 Minimization converged after 175 steps. Maximum force component: 5.344331235834628e-09 eV/Angstrom Maximum stress component: 1.507021806988207e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.11029049 0.70106667 0.27143505] [0.38970951 0.29893333 0.77143505] [0.88970951 0.20106667 0.22856495] [0.61029049 0.79893333 0.72856495] [0.07283416 0.84314856 0.99571901] [0.42716584 0.15685144 0.49571901] [0.92716584 0.34314856 0.50428099] [0.57283416 0.65685144 0.00428099] [0.72331343 0.53157956 0.43991219] [0.77668657 0.46842044 0.93991219] [0.27668657 0.03157956 0.06008781] [0.22331343 0.96842044 0.56008781] [0.57336256 0.3995258 0.37102853] [0.92663744 0.6004742 0.87102853] [0.42663744 0.8995258 0.12897147] [0.07336256 0.1004742 0.62897147] [0.63692873 0.17225838 0.87743472] [0.86307127 0.82774162 0.37743472] [0.36307127 0.67225838 0.62256528] [0.13692873 0.32774162 0.12256528] [0.77336569 0.02788198 0.78445779] [0.72663431 0.97211802 0.28445779] [0.22663431 0.52788198 0.71554221] [0.27336569 0.47211802 0.21554221] [0.02092836 0.7501831 0.13103901] [0.47907164 0.2498169 0.63103901] [0.97907164 0.2501831 0.36896099] [0.52092836 0.7498169 0.86896099] [0.64409169 0.49081006 0.26676895] [0.85590831 0.50918994 0.76676895] [0.35590831 0.99081006 0.23323105] [0.14409169 0.00918994 0.73323105] [0.73754799 0.10999839 0.96298562] [0.76245201 0.89000161 0.46298562] [0.26245201 0.60999839 0.53701438] [0.23754799 0.39000161 0.03701438]] cellpar = Cell([8.05460054973322, 7.724674759878455, 4.1158773109350655]) forces = [[-3.22231821e-09 2.35954320e-09 -1.49486732e-09] [ 3.22231821e-09 -2.35954320e-09 -1.49486732e-09] [ 3.22231821e-09 2.35954320e-09 1.49486732e-09] [-3.22231821e-09 -2.35954320e-09 1.49486732e-09] [-1.11257518e-09 -1.70436723e-09 2.09660032e-09] [ 1.11257518e-09 1.70436723e-09 2.09660032e-09] [ 1.11257518e-09 -1.70436723e-09 -2.09660032e-09] [-1.11257518e-09 1.70436723e-09 -2.09660032e-09] [-2.73313273e-09 -1.78050785e-09 -2.30042086e-09] [ 2.73313273e-09 1.78050785e-09 -2.30042086e-09] [ 2.73313273e-09 -1.78050785e-09 2.30042086e-09] [-2.73313273e-09 1.78050785e-09 2.30042086e-09] [-1.43381502e-09 -2.06737412e-09 2.18740628e-09] [ 1.43381502e-09 2.06737412e-09 2.18740628e-09] [ 1.43381502e-09 -2.06737412e-09 -2.18740628e-09] [-1.43381502e-09 2.06737412e-09 -2.18740628e-09] [ 1.73275981e-09 -2.41061442e-09 -2.23912121e-10] [-1.73275981e-09 2.41061442e-09 -2.23912121e-10] [-1.73275981e-09 -2.41061442e-09 2.23912121e-10] [ 1.73275981e-09 2.41061442e-09 2.23912121e-10] [-3.01060391e-10 8.31525955e-10 -1.93951251e-10] [ 3.01060391e-10 -8.31525955e-10 -1.93951251e-10] [ 3.01060391e-10 8.31525955e-10 1.93951251e-10] [-3.01060391e-10 -8.31525955e-10 1.93951251e-10] [ 3.25255482e-09 -1.81945689e-09 -1.73516398e-09] [-3.25255482e-09 1.81945689e-09 -1.73516398e-09] [-3.25255482e-09 -1.81945689e-09 1.73516398e-09] [ 3.25255482e-09 1.81945689e-09 1.73516398e-09] [ 5.34433124e-09 1.75585991e-09 8.91741469e-10] [-5.34433124e-09 -1.75585991e-09 8.91741469e-10] [-5.34433124e-09 1.75585991e-09 -8.91741469e-10] [ 5.34433124e-09 -1.75585991e-09 -8.91741469e-10] [-1.91892991e-09 3.65336993e-09 7.40858029e-10] [ 1.91892991e-09 -3.65336993e-09 7.40858029e-10] [ 1.91892991e-09 3.65336993e-09 -7.40858029e-10] [-1.91892991e-09 -3.65336993e-09 -7.40858029e-10]] stress = [1.50702181e-10 8.91199653e-11 4.48734045e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.805221614441451 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1