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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 19:07:52 -135.308257 0.5610 BFGS: 1 19:07:52 -135.345133 0.2460 BFGS: 2 19:07:52 -135.372278 0.1938 BFGS: 3 19:07:52 -135.379959 0.1616 BFGS: 4 19:07:52 -135.387154 0.1418 BFGS: 5 19:07:52 -135.395758 0.1878 BFGS: 6 19:07:52 -135.406366 0.1863 BFGS: 7 19:07:52 -135.413495 0.1118 BFGS: 8 19:07:52 -135.418648 0.1068 BFGS: 9 19:07:52 -135.422970 0.0989 BFGS: 10 19:07:52 -135.430351 0.1300 BFGS: 11 19:07:52 -135.439974 0.1644 BFGS: 12 19:07:53 -135.448861 0.1554 BFGS: 13 19:07:53 -135.454624 0.1071 BFGS: 14 19:07:53 -135.458188 0.1207 BFGS: 15 19:07:53 -135.460920 0.1059 BFGS: 16 19:07:53 -135.463931 0.0983 BFGS: 17 19:07:53 -135.467634 0.1218 BFGS: 18 19:07:53 -135.472781 0.1199 BFGS: 19 19:07:53 -135.478493 0.1082 BFGS: 20 19:07:53 -135.482419 0.0990 BFGS: 21 19:07:53 -135.484884 0.0746 BFGS: 22 19:07:53 -135.487265 0.0797 BFGS: 23 19:07:53 -135.490048 0.1068 BFGS: 24 19:07:53 -135.493515 0.1005 BFGS: 25 19:07:53 -135.496341 0.0852 BFGS: 26 19:07:54 -135.498367 0.0703 BFGS: 27 19:07:54 -135.500519 0.1002 BFGS: 28 19:07:54 -135.504155 0.1499 BFGS: 29 19:07:54 -135.509309 0.1613 BFGS: 30 19:07:54 -135.513924 0.1059 BFGS: 31 19:07:54 -135.516363 0.0524 BFGS: 32 19:07:54 -135.517788 0.0718 BFGS: 33 19:07:54 -135.519836 0.1103 BFGS: 34 19:07:54 -135.523382 0.1405 BFGS: 35 19:07:54 -135.528115 0.1276 BFGS: 36 19:07:54 -135.531992 0.0853 BFGS: 37 19:07:54 -135.534479 0.0620 BFGS: 38 19:07:54 -135.535612 0.0535 BFGS: 39 19:07:54 -135.537166 0.0629 BFGS: 40 19:07:54 -135.538954 0.0709 BFGS: 41 19:07:55 -135.540994 0.0894 BFGS: 42 19:07:55 -135.543012 0.0795 BFGS: 43 19:07:55 -135.544773 0.0565 BFGS: 44 19:07:55 -135.546055 0.0547 BFGS: 45 19:07:55 -135.546962 0.0412 BFGS: 46 19:07:55 -135.547827 0.0528 BFGS: 47 19:07:55 -135.548926 0.0687 BFGS: 48 19:07:55 -135.550015 0.0616 BFGS: 49 19:07:55 -135.550736 0.0405 BFGS: 50 19:07:55 -135.551261 0.0349 BFGS: 51 19:07:55 -135.551987 0.0504 BFGS: 52 19:07:55 -135.553202 0.0733 BFGS: 53 19:07:55 -135.554880 0.0799 BFGS: 54 19:07:55 -135.556319 0.0506 BFGS: 55 19:07:55 -135.556885 0.0177 BFGS: 56 19:07:55 -135.557011 0.0184 BFGS: 57 19:07:56 -135.557121 0.0215 BFGS: 58 19:07:56 -135.557385 0.0310 BFGS: 59 19:07:56 -135.557906 0.0396 BFGS: 60 19:07:56 -135.558797 0.0404 BFGS: 61 19:07:56 -135.559734 0.0340 BFGS: 62 19:07:56 -135.560250 0.0155 BFGS: 63 19:07:56 -135.560377 0.0155 BFGS: 64 19:07:56 -135.560409 0.0155 BFGS: 65 19:07:56 -135.560463 0.0156 BFGS: 66 19:07:56 -135.560582 0.0157 BFGS: 67 19:07:56 -135.560834 0.0159 BFGS: 68 19:07:56 -135.561269 0.0161 BFGS: 69 19:07:56 -135.561766 0.0173 BFGS: 70 19:07:56 -135.562052 0.0192 BFGS: 71 19:07:56 -135.562141 0.0181 BFGS: 72 19:07:56 -135.562202 0.0167 BFGS: 73 19:07:57 -135.562348 0.0143 BFGS: 74 19:07:57 -135.562673 0.0182 BFGS: 75 19:07:57 -135.563346 0.0225 BFGS: 76 19:07:57 -135.564215 0.0217 BFGS: 77 19:07:57 -135.564986 0.0145 BFGS: 78 19:07:57 -135.565329 0.0110 BFGS: 79 19:07:57 -135.565387 0.0098 BFGS: 80 19:07:57 -135.565432 0.0101 BFGS: 81 19:07:57 -135.565496 0.0105 BFGS: 82 19:07:57 -135.565670 0.0110 BFGS: 83 19:07:57 -135.565984 0.0113 BFGS: 84 19:07:57 -135.566425 0.0113 BFGS: 85 19:07:57 -135.566743 0.0130 BFGS: 86 19:07:57 -135.566858 0.0128 BFGS: 87 19:07:57 -135.566903 0.0122 BFGS: 88 19:07:57 -135.566968 0.0113 BFGS: 89 19:07:58 -135.567125 0.0114 BFGS: 90 19:07:58 -135.567456 0.0136 BFGS: 91 19:07:58 -135.568009 0.0140 BFGS: 92 19:07:58 -135.568567 0.0150 BFGS: 93 19:07:58 -135.568843 0.0135 BFGS: 94 19:07:58 -135.568930 0.0127 BFGS: 95 19:07:58 -135.568999 0.0129 BFGS: 96 19:07:58 -135.569162 0.0127 BFGS: 97 19:07:58 -135.569502 0.0117 BFGS: 98 19:07:58 -135.570114 0.0129 BFGS: 99 19:07:58 -135.570675 0.0121 BFGS: 100 19:07:58 -135.571082 0.0121 BFGS: 101 19:07:58 -135.571246 0.0129 BFGS: 102 19:07:58 -135.571272 0.0125 BFGS: 103 19:07:58 -135.571318 0.0113 BFGS: 104 19:07:58 -135.571392 0.0095 BFGS: 105 19:07:59 -135.571555 0.0091 BFGS: 106 19:07:59 -135.571758 0.0086 BFGS: 107 19:07:59 -135.571901 0.0059 BFGS: 108 19:07:59 -135.571942 0.0046 BFGS: 109 19:07:59 -135.571951 0.0040 BFGS: 110 19:07:59 -135.571959 0.0036 BFGS: 111 19:07:59 -135.571981 0.0038 BFGS: 112 19:07:59 -135.572029 0.0044 BFGS: 113 19:07:59 -135.572129 0.0052 BFGS: 114 19:07:59 -135.572277 0.0059 BFGS: 115 19:07:59 -135.572404 0.0065 BFGS: 116 19:07:59 -135.572449 0.0058 BFGS: 117 19:07:59 -135.572457 0.0052 BFGS: 118 19:07:59 -135.572463 0.0048 BFGS: 119 19:07:59 -135.572479 0.0043 BFGS: 120 19:08:00 -135.572514 0.0035 BFGS: 121 19:08:00 -135.572577 0.0029 BFGS: 122 19:08:00 -135.572641 0.0027 BFGS: 123 19:08:00 -135.572671 0.0026 BFGS: 124 19:08:00 -135.572678 0.0025 BFGS: 125 19:08:00 -135.572680 0.0025 BFGS: 126 19:08:00 -135.572684 0.0025 BFGS: 127 19:08:00 -135.572693 0.0026 BFGS: 128 19:08:00 -135.572713 0.0028 BFGS: 129 19:08:00 -135.572754 0.0029 BFGS: 130 19:08:00 -135.572813 0.0031 BFGS: 131 19:08:00 -135.572857 0.0019 BFGS: 132 19:08:00 -135.572870 0.0013 BFGS: 133 19:08:00 -135.572870 0.0013 BFGS: 134 19:08:00 -135.572870 0.0013 BFGS: 135 19:08:01 -135.572870 0.0013 BFGS: 136 19:08:01 -135.572870 0.0014 BFGS: 137 19:08:01 -135.572870 0.0014 BFGS: 138 19:08:01 -135.572872 0.0015 BFGS: 139 19:08:01 -135.572879 0.0015 BFGS: 140 19:08:01 -135.572895 0.0016 BFGS: 141 19:08:01 -135.572928 0.0016 BFGS: 142 19:08:01 -135.572973 0.0016 BFGS: 143 19:08:01 -135.573005 0.0011 BFGS: 144 19:08:01 -135.573016 0.0007 BFGS: 145 19:08:01 -135.573017 0.0007 BFGS: 146 19:08:01 -135.573018 0.0007 BFGS: 147 19:08:01 -135.573019 0.0007 BFGS: 148 19:08:01 -135.573021 0.0007 BFGS: 149 19:08:01 -135.573025 0.0008 BFGS: 150 19:08:01 -135.573034 0.0012 BFGS: 151 19:08:02 -135.573048 0.0016 BFGS: 152 19:08:02 -135.573063 0.0014 BFGS: 153 19:08:02 -135.573069 0.0007 BFGS: 154 19:08:02 -135.573070 0.0001 BFGS: 155 19:08:02 -135.573069 0.0000 BFGS: 156 19:08:02 -135.573069 0.0000 BFGS: 157 19:08:02 -135.573069 0.0000 BFGS: 158 19:08:02 -135.573069 0.0000 BFGS: 159 19:08:02 -135.573069 0.0000 BFGS: 160 19:08:02 -135.573069 0.0000 BFGS: 161 19:08:02 -135.573069 0.0000 Minimization converged after 161 steps. Maximum force component: 3.981618991910255e-09 eV/Angstrom Maximum stress component: 1.522374321316447e-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 = [[0.81999543 0.48042579 0.96090186] [0.68000457 0.51957421 0.46090186] [0.18000457 0.98042579 0.53909814] [0.31999543 0.01957421 0.03909814] [0.79313528 0.76398857 0.07818227] [0.70686472 0.23601143 0.57818227] [0.20686472 0.26398857 0.42181773] [0.29313528 0.73601143 0.92181773] [0.47648307 0.26605915 0.77369118] [0.02351693 0.73394085 0.27369118] [0.52351693 0.76605915 0.72630882] [0.97648307 0.23394085 0.22630882] [0.3425402 0.3765096 0.65652758] [0.1574598 0.6234904 0.15652758] [0.6574598 0.8765096 0.84347242] [0.8425402 0.1234904 0.34347242] [0.47766316 0.6013138 0.27886215] [0.02233684 0.3986862 0.77886215] [0.52233684 0.1013138 0.22113785] [0.97766316 0.8986862 0.72113785] [0.41415285 0.87434812 0.40244327] [0.08584715 0.12565188 0.90244327] [0.58584715 0.37434812 0.09755673] [0.91415285 0.62565188 0.59755673] [0.73838527 0.62389003 0.0031273 ] [0.76161473 0.37610997 0.5031273 ] [0.26161473 0.12389003 0.4968727 ] [0.23838527 0.87610997 0.9968727 ] [0.39529771 0.44644096 0.75363994] [0.10470229 0.55355904 0.25363994] [0.60470229 0.94644096 0.74636006] [0.89529771 0.05355904 0.24636006] [0.51026222 0.79053154 0.35235439] [0.98973778 0.20946846 0.85235439] [0.48973778 0.29053154 0.14764561] [0.01026222 0.70946846 0.64764561]] cellpar = Cell([8.573572142917357, 3.9741845637517534, 8.586754783638922]) forces = [[-2.25013216e-09 3.62572564e-09 3.18668044e-09] [ 2.25013216e-09 -3.62572564e-09 3.18668044e-09] [ 2.25013216e-09 3.62572564e-09 -3.18668044e-09] [-2.25013216e-09 -3.62572564e-09 -3.18668044e-09] [-4.32978669e-10 -3.98161899e-09 -3.55889240e-09] [ 4.32978669e-10 3.98161899e-09 -3.55889240e-09] [ 4.32978669e-10 -3.98161899e-09 3.55889240e-09] [-4.32978669e-10 3.98161899e-09 3.55889240e-09] [-1.07515889e-09 -9.40653811e-10 -1.75014540e-09] [ 1.07515889e-09 9.40653811e-10 -1.75014540e-09] [ 1.07515889e-09 -9.40653811e-10 1.75014540e-09] [-1.07515889e-09 9.40653811e-10 1.75014540e-09] [ 2.12386377e-09 -1.07634804e-09 1.99618764e-09] [-2.12386377e-09 1.07634804e-09 1.99618764e-09] [-2.12386377e-09 -1.07634804e-09 -1.99618764e-09] [ 2.12386377e-09 1.07634804e-09 -1.99618764e-09] [ 1.52036539e-10 5.27472932e-11 -8.46389457e-11] [-1.52036539e-10 -5.27472932e-11 -8.46389457e-11] [-1.52036539e-10 5.27472932e-11 8.46389457e-11] [ 1.52036539e-10 -5.27472932e-11 8.46389457e-11] [ 1.04890541e-09 3.98373719e-11 -5.92711522e-10] [-1.04890541e-09 -3.98373719e-11 -5.92711522e-10] [-1.04890541e-09 3.98373719e-11 5.92711522e-10] [ 1.04890541e-09 -3.98373719e-11 5.92711522e-10] [ 2.98894589e-09 -5.23174029e-12 5.07306877e-11] [-2.98894589e-09 5.23174029e-12 5.07306877e-11] [-2.98894589e-09 -5.23174029e-12 -5.07306877e-11] [ 2.98894589e-09 5.23174029e-12 -5.07306877e-11] [ 4.68252271e-10 1.97940670e-09 -1.09058409e-09] [-4.68252271e-10 -1.97940670e-09 -1.09058409e-09] [-4.68252271e-10 1.97940670e-09 1.09058409e-09] [ 4.68252271e-10 -1.97940670e-09 1.09058409e-09] [-1.02860334e-09 -3.33882741e-10 -5.63846654e-11] [ 1.02860334e-09 3.33882741e-10 -5.63846654e-11] [ 1.02860334e-09 -3.33882741e-10 5.63846654e-11] [-1.02860334e-09 3.33882741e-10 5.63846654e-11]] stress = [1.41217518e-10 1.52237432e-10 1.37584717e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.729704401191575 =============================================== ==== 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 19:08:05 -135.251935 0.5965 BFGS: 1 19:08:05 -135.310099 0.2708 BFGS: 2 19:08:05 -135.342698 0.1726 BFGS: 3 19:08:05 -135.347860 0.1154 BFGS: 4 19:08:05 -135.351790 0.1046 BFGS: 5 19:08:05 -135.356771 0.1298 BFGS: 6 19:08:05 -135.365670 0.1777 BFGS: 7 19:08:06 -135.374752 0.1749 BFGS: 8 19:08:06 -135.381764 0.1177 BFGS: 9 19:08:06 -135.386169 0.0909 BFGS: 10 19:08:06 -135.391700 0.1225 BFGS: 11 19:08:06 -135.403048 0.1922 BFGS: 12 19:08:06 -135.418086 0.2485 BFGS: 13 19:08:06 -135.431287 0.2207 BFGS: 14 19:08:06 -135.440739 0.1399 BFGS: 15 19:08:06 -135.446740 0.1256 BFGS: 16 19:08:06 -135.451948 0.1370 BFGS: 17 19:08:06 -135.456648 0.1281 BFGS: 18 19:08:06 -135.462497 0.1035 BFGS: 19 19:08:06 -135.466524 0.0862 BFGS: 20 19:08:06 -135.470183 0.0909 BFGS: 21 19:08:07 -135.474145 0.1029 BFGS: 22 19:08:07 -135.479208 0.1173 BFGS: 23 19:08:07 -135.485056 0.1369 BFGS: 24 19:08:07 -135.491613 0.1359 BFGS: 25 19:08:07 -135.498326 0.1028 BFGS: 26 19:08:07 -135.503332 0.1010 BFGS: 27 19:08:07 -135.506107 0.0802 BFGS: 28 19:08:07 -135.508386 0.0754 BFGS: 29 19:08:07 -135.511658 0.0951 BFGS: 30 19:08:07 -135.515777 0.0908 BFGS: 31 19:08:07 -135.518913 0.0857 BFGS: 32 19:08:07 -135.520669 0.0733 BFGS: 33 19:08:07 -135.522202 0.0716 BFGS: 34 19:08:07 -135.525082 0.1057 BFGS: 35 19:08:08 -135.530404 0.1461 BFGS: 36 19:08:08 -135.535805 0.1470 BFGS: 37 19:08:08 -135.540725 0.1226 BFGS: 38 19:08:08 -135.544781 0.0928 BFGS: 39 19:08:08 -135.547526 0.0610 BFGS: 40 19:08:08 -135.548841 0.0482 BFGS: 41 19:08:08 -135.549533 0.0463 BFGS: 42 19:08:08 -135.551257 0.0519 BFGS: 43 19:08:08 -135.552199 0.0399 BFGS: 44 19:08:08 -135.552699 0.0412 BFGS: 45 19:08:08 -135.553122 0.0508 BFGS: 46 19:08:08 -135.553990 0.0644 BFGS: 47 19:08:08 -135.555446 0.0751 BFGS: 48 19:08:08 -135.557375 0.0746 BFGS: 49 19:08:08 -135.558815 0.0444 BFGS: 50 19:08:09 -135.559339 0.0179 BFGS: 51 19:08:09 -135.559486 0.0188 BFGS: 52 19:08:09 -135.559681 0.0256 BFGS: 53 19:08:09 -135.560070 0.0407 BFGS: 54 19:08:09 -135.560779 0.0568 BFGS: 55 19:08:09 -135.561830 0.0618 BFGS: 56 19:08:09 -135.562874 0.0485 BFGS: 57 19:08:09 -135.563503 0.0285 BFGS: 58 19:08:09 -135.563749 0.0156 BFGS: 59 19:08:09 -135.563870 0.0164 BFGS: 60 19:08:09 -135.564040 0.0210 BFGS: 61 19:08:09 -135.564333 0.0301 BFGS: 62 19:08:09 -135.564843 0.0420 BFGS: 63 19:08:09 -135.565513 0.0418 BFGS: 64 19:08:09 -135.565993 0.0255 BFGS: 65 19:08:10 -135.566141 0.0105 BFGS: 66 19:08:10 -135.566175 0.0074 BFGS: 67 19:08:10 -135.566200 0.0090 BFGS: 68 19:08:10 -135.566265 0.0127 BFGS: 69 19:08:10 -135.566383 0.0174 BFGS: 70 19:08:10 -135.566541 0.0163 BFGS: 71 19:08:10 -135.566647 0.0080 BFGS: 72 19:08:10 -135.566679 0.0054 BFGS: 73 19:08:10 -135.566686 0.0053 BFGS: 74 19:08:10 -135.566692 0.0054 BFGS: 75 19:08:10 -135.566707 0.0054 BFGS: 76 19:08:10 -135.566737 0.0067 BFGS: 77 19:08:10 -135.566792 0.0085 BFGS: 78 19:08:10 -135.566858 0.0085 BFGS: 79 19:08:10 -135.566898 0.0054 BFGS: 80 19:08:10 -135.566909 0.0053 BFGS: 81 19:08:11 -135.566914 0.0053 BFGS: 82 19:08:11 -135.566922 0.0053 BFGS: 83 19:08:11 -135.566941 0.0053 BFGS: 84 19:08:11 -135.566982 0.0073 BFGS: 85 19:08:11 -135.567053 0.0083 BFGS: 86 19:08:11 -135.567129 0.0072 BFGS: 87 19:08:11 -135.567169 0.0050 BFGS: 88 19:08:11 -135.567180 0.0050 BFGS: 89 19:08:11 -135.567185 0.0051 BFGS: 90 19:08:11 -135.567194 0.0051 BFGS: 91 19:08:11 -135.567214 0.0051 BFGS: 92 19:08:11 -135.567258 0.0052 BFGS: 93 19:08:11 -135.567334 0.0066 BFGS: 94 19:08:11 -135.567424 0.0068 BFGS: 95 19:08:11 -135.567474 0.0054 BFGS: 96 19:08:11 -135.567488 0.0043 BFGS: 97 19:08:12 -135.567494 0.0041 BFGS: 98 19:08:12 -135.567505 0.0040 BFGS: 99 19:08:12 -135.567532 0.0043 BFGS: 100 19:08:12 -135.567588 0.0055 BFGS: 101 19:08:12 -135.567678 0.0070 BFGS: 102 19:08:12 -135.567764 0.0061 BFGS: 103 19:08:12 -135.567802 0.0035 BFGS: 104 19:08:12 -135.567811 0.0026 BFGS: 105 19:08:12 -135.567815 0.0027 BFGS: 106 19:08:12 -135.567826 0.0030 BFGS: 107 19:08:12 -135.567849 0.0038 BFGS: 108 19:08:12 -135.567901 0.0048 BFGS: 109 19:08:12 -135.568002 0.0069 BFGS: 110 19:08:12 -135.568144 0.0073 BFGS: 111 19:08:12 -135.568253 0.0060 BFGS: 112 19:08:12 -135.568289 0.0058 BFGS: 113 19:08:13 -135.568297 0.0055 BFGS: 114 19:08:13 -135.568304 0.0052 BFGS: 115 19:08:13 -135.568322 0.0044 BFGS: 116 19:08:13 -135.568352 0.0038 BFGS: 117 19:08:13 -135.568389 0.0032 BFGS: 118 19:08:13 -135.568410 0.0015 BFGS: 119 19:08:13 -135.568415 0.0008 BFGS: 120 19:08:13 -135.568416 0.0009 BFGS: 121 19:08:13 -135.568416 0.0009 BFGS: 122 19:08:13 -135.568417 0.0009 BFGS: 123 19:08:13 -135.568419 0.0008 BFGS: 124 19:08:13 -135.568423 0.0007 BFGS: 125 19:08:13 -135.568427 0.0008 BFGS: 126 19:08:13 -135.568428 0.0008 BFGS: 127 19:08:13 -135.568428 0.0007 BFGS: 128 19:08:14 -135.568428 0.0007 BFGS: 129 19:08:14 -135.568428 0.0007 BFGS: 130 19:08:14 -135.568429 0.0006 BFGS: 131 19:08:14 -135.568430 0.0006 BFGS: 132 19:08:14 -135.568434 0.0008 BFGS: 133 19:08:14 -135.568439 0.0009 BFGS: 134 19:08:14 -135.568444 0.0006 BFGS: 135 19:08:14 -135.568446 0.0003 BFGS: 136 19:08:14 -135.568446 0.0003 BFGS: 137 19:08:14 -135.568446 0.0003 BFGS: 138 19:08:14 -135.568446 0.0003 BFGS: 139 19:08:14 -135.568446 0.0003 BFGS: 140 19:08:14 -135.568446 0.0003 BFGS: 141 19:08:14 -135.568446 0.0003 BFGS: 142 19:08:14 -135.568446 0.0003 BFGS: 143 19:08:14 -135.568446 0.0003 BFGS: 144 19:08:15 -135.568446 0.0003 BFGS: 145 19:08:15 -135.568447 0.0003 BFGS: 146 19:08:15 -135.568448 0.0002 BFGS: 147 19:08:15 -135.568449 0.0002 BFGS: 148 19:08:15 -135.568449 0.0002 BFGS: 149 19:08:15 -135.568449 0.0002 BFGS: 150 19:08:15 -135.568449 0.0002 BFGS: 151 19:08:15 -135.568449 0.0002 BFGS: 152 19:08:15 -135.568450 0.0002 BFGS: 153 19:08:15 -135.568451 0.0002 BFGS: 154 19:08:15 -135.568452 0.0002 BFGS: 155 19:08:15 -135.568454 0.0001 BFGS: 156 19:08:15 -135.568455 0.0001 BFGS: 157 19:08:15 -135.568455 0.0000 BFGS: 158 19:08:15 -135.568454 0.0000 BFGS: 159 19:08:15 -135.568454 0.0000 BFGS: 160 19:08:16 -135.568454 0.0000 BFGS: 161 19:08:16 -135.568454 0.0000 BFGS: 162 19:08:16 -135.568454 0.0000 BFGS: 163 19:08:16 -135.568454 0.0000 BFGS: 164 19:08:16 -135.568454 0.0000 Minimization converged after 164 steps. Maximum force component: 2.2613462953524046e-09 eV/Angstrom Maximum stress component: 6.3660553052097585e-12 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 = [[0.07867152 0.70539614 0.25929937] [0.42132848 0.29460386 0.75929937] [0.92132848 0.20539614 0.24070063] [0.57867152 0.79460386 0.74070063] [0.04948292 0.82405923 0.98398808] [0.45051708 0.17594077 0.48398808] [0.95051708 0.32405923 0.51601192] [0.54948292 0.67594077 0.01601192] [0.72741644 0.52371741 0.47691469] [0.77258356 0.47628259 0.97691469] [0.27258356 0.02371741 0.02308531] [0.22741644 0.97628259 0.52308531] [0.59112759 0.40777559 0.37218033] [0.90887241 0.59222441 0.87218033] [0.40887241 0.90777559 0.12781967] [0.09112759 0.09222441 0.62781967] [0.65801426 0.15837482 0.87870041] [0.84198574 0.84162518 0.37870041] [0.34198574 0.65837482 0.62129959] [0.15801426 0.34162518 0.12129959] [0.77447371 0.02286455 0.7761201 ] [0.72552629 0.97713545 0.2761201 ] [0.22552629 0.52286455 0.7238799 ] [0.27447371 0.47713545 0.2238799 ] [0.99574337 0.74817735 0.12216838] [0.50425663 0.25182265 0.62216838] [0.00425663 0.24817735 0.37783162] [0.49574337 0.75182265 0.87783162] [0.64678832 0.50330725 0.29963193] [0.85321168 0.49669275 0.79963193] [0.35321168 0.00330725 0.20036807] [0.14678832 0.99669275 0.70036807] [0.75334823 0.10348335 0.95264229] [0.74665177 0.89651665 0.45264229] [0.24665177 0.60348335 0.54735771] [0.25334823 0.39651665 0.04735771]] cellpar = Cell([8.540954474008975, 8.538710733490568, 4.054919382486397]) forces = [[-6.15570737e-10 1.55082931e-09 -1.79688192e-09] [ 6.15570737e-10 -1.55082931e-09 -1.79688192e-09] [ 6.15570737e-10 1.55082931e-09 1.79688192e-09] [-6.15570737e-10 -1.55082931e-09 1.79688192e-09] [ 1.89927462e-11 -1.02562550e-09 2.14628554e-09] [-1.89927462e-11 1.02562550e-09 2.14628554e-09] [-1.89927462e-11 -1.02562550e-09 -2.14628554e-09] [ 1.89927462e-11 1.02562550e-09 -2.14628554e-09] [ 1.55433415e-09 1.15481766e-09 1.50883194e-09] [-1.55433415e-09 -1.15481766e-09 1.50883194e-09] [-1.55433415e-09 1.15481766e-09 -1.50883194e-09] [ 1.55433415e-09 -1.15481766e-09 -1.50883194e-09] [-2.08117399e-09 -2.03869447e-09 1.07222703e-09] [ 2.08117399e-09 2.03869447e-09 1.07222703e-09] [ 2.08117399e-09 -2.03869447e-09 -1.07222703e-09] [-2.08117399e-09 2.03869447e-09 -1.07222703e-09] [-1.23276480e-09 4.69275250e-10 -8.54211557e-10] [ 1.23276480e-09 -4.69275250e-10 -8.54211557e-10] [ 1.23276480e-09 4.69275250e-10 8.54211557e-10] [-1.23276480e-09 -4.69275250e-10 8.54211557e-10] [ 8.25846183e-10 -9.31025470e-10 -9.70253457e-10] [-8.25846183e-10 9.31025470e-10 -9.70253457e-10] [-8.25846183e-10 -9.31025470e-10 9.70253457e-10] [ 8.25846183e-10 9.31025470e-10 9.70253457e-10] [-2.26134630e-09 -1.60153282e-09 -4.38256465e-10] [ 2.26134630e-09 1.60153282e-09 -4.38256465e-10] [ 2.26134630e-09 -1.60153282e-09 4.38256465e-10] [-2.26134630e-09 1.60153282e-09 4.38256465e-10] [ 2.67754438e-10 -9.22743508e-10 -1.47455569e-09] [-2.67754438e-10 9.22743508e-10 -1.47455569e-09] [-2.67754438e-10 -9.22743508e-10 1.47455569e-09] [ 2.67754438e-10 9.22743508e-10 1.47455569e-09] [-1.21907612e-09 1.28786969e-09 9.78565628e-10] [ 1.21907612e-09 -1.28786969e-09 9.78565628e-10] [ 1.21907612e-09 1.28786969e-09 -9.78565628e-10] [-1.21907612e-09 -1.28786969e-09 -9.78565628e-10]] stress = [-2.23715548e-12 -6.36605531e-12 3.22980258e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.7295762066452633 =============================================== 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