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_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== 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 13:37:26 -135.308257 0.560997 BFGS: 1 13:37:26 -135.345133 0.245975 BFGS: 2 13:37:26 -135.372278 0.193774 BFGS: 3 13:37:26 -135.379959 0.161557 BFGS: 4 13:37:26 -135.387154 0.141834 BFGS: 5 13:37:26 -135.395758 0.187788 BFGS: 6 13:37:26 -135.406366 0.186336 BFGS: 7 13:37:27 -135.413495 0.111815 BFGS: 8 13:37:27 -135.418648 0.106845 BFGS: 9 13:37:27 -135.422970 0.098875 BFGS: 10 13:37:27 -135.430351 0.130025 BFGS: 11 13:37:27 -135.439974 0.164427 BFGS: 12 13:37:27 -135.448861 0.155383 BFGS: 13 13:37:28 -135.454624 0.107062 BFGS: 14 13:37:28 -135.458188 0.120742 BFGS: 15 13:37:28 -135.460920 0.105914 BFGS: 16 13:37:29 -135.463931 0.098252 BFGS: 17 13:37:29 -135.467634 0.121782 BFGS: 18 13:37:29 -135.472781 0.119898 BFGS: 19 13:37:30 -135.478493 0.108189 BFGS: 20 13:37:30 -135.482420 0.099034 BFGS: 21 13:37:30 -135.484884 0.074590 BFGS: 22 13:37:31 -135.487265 0.079717 BFGS: 23 13:37:31 -135.490048 0.106809 BFGS: 24 13:37:31 -135.493515 0.100545 BFGS: 25 13:37:31 -135.496341 0.085187 BFGS: 26 13:37:32 -135.498367 0.070274 BFGS: 27 13:37:32 -135.500519 0.100211 BFGS: 28 13:37:33 -135.504155 0.149883 BFGS: 29 13:37:33 -135.509309 0.161307 BFGS: 30 13:37:33 -135.513924 0.105939 BFGS: 31 13:37:34 -135.516363 0.052441 BFGS: 32 13:37:34 -135.517788 0.071780 BFGS: 33 13:37:34 -135.519836 0.110271 BFGS: 34 13:37:35 -135.523382 0.140482 BFGS: 35 13:37:35 -135.528115 0.127572 BFGS: 36 13:37:35 -135.531992 0.085342 BFGS: 37 13:37:36 -135.534479 0.062038 BFGS: 38 13:37:36 -135.535612 0.053536 BFGS: 39 13:37:36 -135.537166 0.062948 BFGS: 40 13:37:36 -135.538954 0.070918 BFGS: 41 13:37:36 -135.540994 0.089378 BFGS: 42 13:37:37 -135.543012 0.079468 BFGS: 43 13:37:37 -135.544773 0.056512 BFGS: 44 13:37:37 -135.546055 0.054750 BFGS: 45 13:37:37 -135.546962 0.041200 BFGS: 46 13:37:38 -135.547827 0.052830 BFGS: 47 13:37:38 -135.548926 0.068715 BFGS: 48 13:37:38 -135.550015 0.061641 BFGS: 49 13:37:38 -135.550736 0.040544 BFGS: 50 13:37:39 -135.551261 0.034854 BFGS: 51 13:37:39 -135.551987 0.050373 BFGS: 52 13:37:39 -135.553202 0.073254 BFGS: 53 13:37:39 -135.554880 0.079948 BFGS: 54 13:37:40 -135.556319 0.050613 BFGS: 55 13:37:40 -135.556885 0.017693 BFGS: 56 13:37:40 -135.557011 0.018351 BFGS: 57 13:37:40 -135.557121 0.021480 BFGS: 58 13:37:40 -135.557385 0.031004 BFGS: 59 13:37:40 -135.557906 0.039605 BFGS: 60 13:37:40 -135.558797 0.040396 BFGS: 61 13:37:40 -135.559734 0.033960 BFGS: 62 13:37:40 -135.560250 0.015504 BFGS: 63 13:37:41 -135.560377 0.015474 BFGS: 64 13:37:41 -135.560409 0.015504 BFGS: 65 13:37:41 -135.560463 0.015586 BFGS: 66 13:37:41 -135.560582 0.015721 BFGS: 67 13:37:41 -135.560834 0.015901 BFGS: 68 13:37:41 -135.561269 0.016053 BFGS: 69 13:37:41 -135.561766 0.017305 BFGS: 70 13:37:42 -135.562052 0.019153 BFGS: 71 13:37:42 -135.562141 0.018127 BFGS: 72 13:37:42 -135.562202 0.016679 BFGS: 73 13:37:43 -135.562348 0.014261 BFGS: 74 13:37:43 -135.562673 0.018174 BFGS: 75 13:37:43 -135.563346 0.022545 BFGS: 76 13:37:43 -135.564215 0.021737 BFGS: 77 13:37:44 -135.564986 0.014500 BFGS: 78 13:37:44 -135.565329 0.011024 BFGS: 79 13:37:44 -135.565387 0.009777 BFGS: 80 13:37:44 -135.565432 0.010124 BFGS: 81 13:37:45 -135.565496 0.010464 BFGS: 82 13:37:45 -135.565670 0.011006 BFGS: 83 13:37:45 -135.565984 0.011331 BFGS: 84 13:37:45 -135.566425 0.011333 BFGS: 85 13:37:45 -135.566743 0.012968 BFGS: 86 13:37:45 -135.566858 0.012797 BFGS: 87 13:37:45 -135.566903 0.012220 BFGS: 88 13:37:45 -135.566968 0.011333 BFGS: 89 13:37:45 -135.567125 0.011403 BFGS: 90 13:37:45 -135.567456 0.013595 BFGS: 91 13:37:45 -135.568009 0.014030 BFGS: 92 13:37:45 -135.568567 0.015023 BFGS: 93 13:37:45 -135.568843 0.013542 BFGS: 94 13:37:45 -135.568930 0.012690 BFGS: 95 13:37:46 -135.568999 0.012878 BFGS: 96 13:37:46 -135.569162 0.012696 BFGS: 97 13:37:46 -135.569502 0.011668 BFGS: 98 13:37:46 -135.570114 0.012901 BFGS: 99 13:37:46 -135.570675 0.012129 BFGS: 100 13:37:46 -135.571082 0.012104 BFGS: 101 13:37:46 -135.571246 0.012943 BFGS: 102 13:37:46 -135.571272 0.012477 BFGS: 103 13:37:46 -135.571318 0.011257 BFGS: 104 13:37:46 -135.571392 0.009454 BFGS: 105 13:37:46 -135.571555 0.009127 BFGS: 106 13:37:46 -135.571758 0.008602 BFGS: 107 13:37:46 -135.571901 0.005895 BFGS: 108 13:37:46 -135.571942 0.004631 BFGS: 109 13:37:47 -135.571951 0.003991 BFGS: 110 13:37:47 -135.571959 0.003595 BFGS: 111 13:37:47 -135.571981 0.003781 BFGS: 112 13:37:47 -135.572029 0.004366 BFGS: 113 13:37:47 -135.572129 0.005188 BFGS: 114 13:37:47 -135.572277 0.005865 BFGS: 115 13:37:47 -135.572404 0.006503 BFGS: 116 13:37:47 -135.572449 0.005813 BFGS: 117 13:37:47 -135.572457 0.005215 BFGS: 118 13:37:47 -135.572463 0.004849 BFGS: 119 13:37:47 -135.572479 0.004289 BFGS: 120 13:37:48 -135.572514 0.003541 BFGS: 121 13:37:48 -135.572577 0.002881 BFGS: 122 13:37:48 -135.572641 0.002739 BFGS: 123 13:37:48 -135.572671 0.002572 BFGS: 124 13:37:48 -135.572678 0.002518 BFGS: 125 13:37:48 -135.572680 0.002511 BFGS: 126 13:37:48 -135.572684 0.002500 BFGS: 127 13:37:48 -135.572693 0.002557 BFGS: 128 13:37:48 -135.572713 0.002831 BFGS: 129 13:37:49 -135.572754 0.002932 BFGS: 130 13:37:49 -135.572813 0.003142 BFGS: 131 13:37:49 -135.572857 0.001944 BFGS: 132 13:37:49 -135.572870 0.001300 BFGS: 133 13:37:49 -135.572870 0.001322 BFGS: 134 13:37:49 -135.572870 0.001334 BFGS: 135 13:37:49 -135.572870 0.001348 BFGS: 136 13:37:49 -135.572870 0.001371 BFGS: 137 13:37:49 -135.572870 0.001405 BFGS: 138 13:37:49 -135.572872 0.001453 BFGS: 139 13:37:50 -135.572879 0.001511 BFGS: 140 13:37:50 -135.572895 0.001550 BFGS: 141 13:37:50 -135.572928 0.001630 BFGS: 142 13:37:50 -135.572973 0.001644 BFGS: 143 13:37:50 -135.573005 0.001082 BFGS: 144 13:37:50 -135.573016 0.000731 BFGS: 145 13:37:50 -135.573017 0.000722 BFGS: 146 13:37:50 -135.573018 0.000726 BFGS: 147 13:37:50 -135.573019 0.000733 BFGS: 148 13:37:50 -135.573021 0.000737 BFGS: 149 13:37:51 -135.573025 0.000771 BFGS: 150 13:37:51 -135.573034 0.001159 BFGS: 151 13:37:51 -135.573048 0.001602 BFGS: 152 13:37:51 -135.573063 0.001446 BFGS: 153 13:37:51 -135.573069 0.000687 BFGS: 154 13:37:51 -135.573070 0.000120 BFGS: 155 13:37:51 -135.573069 0.000008 BFGS: 156 13:37:51 -135.573069 0.000002 BFGS: 157 13:37:51 -135.573069 0.000002 BFGS: 158 13:37:51 -135.573069 0.000000 BFGS: 159 13:37:51 -135.573069 0.000000 BFGS: 160 13:37:51 -135.573069 0.000000 BFGS: 161 13:37:52 -135.573069 0.000000 Minimization converged after 161 steps. Maximum force component: 3.738424337723568e-09 eV/Angstrom Maximum stress component: 1.2360925238969118e-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([8.57357214455827, 3.9741845636618205, 8.586754783892342]) forces = [[-1.60362296e-09 3.30935074e-09 3.13127064e-09] [ 1.60362296e-09 -3.30935074e-09 3.13127064e-09] [ 1.60362296e-09 3.30935074e-09 -3.13127064e-09] [-1.60362296e-09 -3.30935074e-09 -3.13127064e-09] [ 3.33480576e-11 -3.73842434e-09 -3.29438279e-09] [-3.33480576e-11 3.73842434e-09 -3.29438279e-09] [-3.33480576e-11 -3.73842434e-09 3.29438279e-09] [ 3.33480576e-11 3.73842434e-09 3.29438279e-09] [-9.54639034e-10 -1.09844153e-09 -1.63079350e-09] [ 9.54639034e-10 1.09844153e-09 -1.63079350e-09] [ 9.54639034e-10 -1.09844153e-09 1.63079350e-09] [-9.54639034e-10 1.09844153e-09 1.63079350e-09] [ 1.66297554e-09 -1.17016728e-09 1.31271101e-09] [-1.66297554e-09 1.17016728e-09 1.31271101e-09] [-1.66297554e-09 -1.17016728e-09 -1.31271101e-09] [ 1.66297554e-09 1.17016728e-09 -1.31271101e-09] [-2.50793042e-11 -6.96206833e-11 -5.45208628e-11] [ 2.50793042e-11 6.96206833e-11 -5.45208628e-11] [ 2.50793042e-11 -6.96206833e-11 5.45208628e-11] [-2.50793042e-11 6.96206833e-11 5.45208628e-11] [ 4.01549907e-10 5.99843304e-11 -2.49763500e-10] [-4.01549907e-10 -5.99843304e-11 -2.49763500e-10] [-4.01549907e-10 5.99843304e-11 2.49763500e-10] [ 4.01549907e-10 -5.99843304e-11 2.49763500e-10] [ 1.61791972e-09 5.34547009e-11 -1.20530247e-10] [-1.61791972e-09 -5.34547009e-11 -1.20530247e-10] [-1.61791972e-09 5.34547009e-11 1.20530247e-10] [ 1.61791972e-09 -5.34547009e-11 1.20530247e-10] [ 8.84043153e-10 2.24008459e-09 -5.40191867e-10] [-8.84043153e-10 -2.24008459e-09 -5.40191867e-10] [-8.84043153e-10 2.24008459e-09 5.40191867e-10] [ 8.84043153e-10 -2.24008459e-09 5.40191867e-10] [-4.93584529e-10 -2.09878352e-10 -5.48767502e-10] [ 4.93584529e-10 2.09878352e-10 -5.48767502e-10] [ 4.93584529e-10 -2.09878352e-10 5.48767502e-10] [-4.93584529e-10 2.09878352e-10 5.48767502e-10]] stress = [1.04669500e-10 1.23609252e-10 1.06470321e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.7297044011803444 =============================================== ==== 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 13:37:58 -135.251935 0.596493 BFGS: 1 13:37:59 -135.310099 0.270765 BFGS: 2 13:37:59 -135.342698 0.172596 BFGS: 3 13:38:00 -135.347860 0.115436 BFGS: 4 13:38:01 -135.351790 0.104636 BFGS: 5 13:38:01 -135.356771 0.129802 BFGS: 6 13:38:02 -135.365670 0.177654 BFGS: 7 13:38:02 -135.374752 0.174918 BFGS: 8 13:38:02 -135.381764 0.117675 BFGS: 9 13:38:03 -135.386169 0.090911 BFGS: 10 13:38:03 -135.391700 0.122501 BFGS: 11 13:38:04 -135.403048 0.192204 BFGS: 12 13:38:04 -135.418086 0.248464 BFGS: 13 13:38:04 -135.431287 0.220651 BFGS: 14 13:38:05 -135.440739 0.139890 BFGS: 15 13:38:05 -135.446740 0.125633 BFGS: 16 13:38:05 -135.451948 0.136993 BFGS: 17 13:38:06 -135.456648 0.128077 BFGS: 18 13:38:06 -135.462497 0.103485 BFGS: 19 13:38:06 -135.466524 0.086244 BFGS: 20 13:38:07 -135.470183 0.090898 BFGS: 21 13:38:07 -135.474145 0.102870 BFGS: 22 13:38:07 -135.479208 0.117322 BFGS: 23 13:38:08 -135.485056 0.136861 BFGS: 24 13:38:08 -135.491613 0.135936 BFGS: 25 13:38:08 -135.498326 0.102829 BFGS: 26 13:38:09 -135.503332 0.101027 BFGS: 27 13:38:09 -135.506107 0.080234 BFGS: 28 13:38:09 -135.508386 0.075399 BFGS: 29 13:38:09 -135.511658 0.095069 BFGS: 30 13:38:10 -135.515777 0.090755 BFGS: 31 13:38:10 -135.518913 0.085749 BFGS: 32 13:38:10 -135.520669 0.073279 BFGS: 33 13:38:11 -135.522202 0.071605 BFGS: 34 13:38:11 -135.525082 0.105704 BFGS: 35 13:38:11 -135.530404 0.146092 BFGS: 36 13:38:11 -135.535805 0.147033 BFGS: 37 13:38:12 -135.540725 0.122614 BFGS: 38 13:38:12 -135.544781 0.092834 BFGS: 39 13:38:12 -135.547526 0.060970 BFGS: 40 13:38:12 -135.548841 0.048153 BFGS: 41 13:38:13 -135.549533 0.046258 BFGS: 42 13:38:13 -135.551257 0.051930 BFGS: 43 13:38:13 -135.552199 0.039856 BFGS: 44 13:38:14 -135.552699 0.041228 BFGS: 45 13:38:14 -135.553122 0.050807 BFGS: 46 13:38:14 -135.553990 0.064396 BFGS: 47 13:38:15 -135.555446 0.075073 BFGS: 48 13:38:15 -135.557375 0.074583 BFGS: 49 13:38:15 -135.558815 0.044421 BFGS: 50 13:38:16 -135.559339 0.017901 BFGS: 51 13:38:16 -135.559486 0.018795 BFGS: 52 13:38:16 -135.559681 0.025633 BFGS: 53 13:38:16 -135.560070 0.040743 BFGS: 54 13:38:17 -135.560779 0.056826 BFGS: 55 13:38:17 -135.561830 0.061831 BFGS: 56 13:38:17 -135.562874 0.048488 BFGS: 57 13:38:18 -135.563503 0.028528 BFGS: 58 13:38:18 -135.563749 0.015564 BFGS: 59 13:38:18 -135.563870 0.016434 BFGS: 60 13:38:18 -135.564040 0.020962 BFGS: 61 13:38:19 -135.564333 0.030121 BFGS: 62 13:38:19 -135.564843 0.041970 BFGS: 63 13:38:19 -135.565513 0.041774 BFGS: 64 13:38:20 -135.565993 0.025512 BFGS: 65 13:38:20 -135.566141 0.010501 BFGS: 66 13:38:20 -135.566175 0.007416 BFGS: 67 13:38:21 -135.566200 0.009016 BFGS: 68 13:38:21 -135.566265 0.012719 BFGS: 69 13:38:22 -135.566383 0.017383 BFGS: 70 13:38:22 -135.566541 0.016281 BFGS: 71 13:38:22 -135.566647 0.008046 BFGS: 72 13:38:23 -135.566679 0.005380 BFGS: 73 13:38:23 -135.566686 0.005348 BFGS: 74 13:38:23 -135.566692 0.005351 BFGS: 75 13:38:23 -135.566707 0.005371 BFGS: 76 13:38:24 -135.566737 0.006669 BFGS: 77 13:38:24 -135.566792 0.008473 BFGS: 78 13:38:24 -135.566858 0.008489 BFGS: 79 13:38:25 -135.566898 0.005439 BFGS: 80 13:38:25 -135.566909 0.005344 BFGS: 81 13:38:25 -135.566914 0.005316 BFGS: 82 13:38:26 -135.566922 0.005281 BFGS: 83 13:38:26 -135.566941 0.005329 BFGS: 84 13:38:26 -135.566982 0.007289 BFGS: 85 13:38:27 -135.567053 0.008252 BFGS: 86 13:38:27 -135.567129 0.007213 BFGS: 87 13:38:27 -135.567169 0.004988 BFGS: 88 13:38:27 -135.567180 0.005036 BFGS: 89 13:38:28 -135.567185 0.005062 BFGS: 90 13:38:28 -135.567194 0.005096 BFGS: 91 13:38:28 -135.567214 0.005129 BFGS: 92 13:38:28 -135.567258 0.005196 BFGS: 93 13:38:29 -135.567334 0.006596 BFGS: 94 13:38:29 -135.567424 0.006768 BFGS: 95 13:38:29 -135.567474 0.005404 BFGS: 96 13:38:29 -135.567488 0.004256 BFGS: 97 13:38:29 -135.567494 0.004105 BFGS: 98 13:38:29 -135.567505 0.004032 BFGS: 99 13:38:29 -135.567532 0.004262 BFGS: 100 13:38:29 -135.567588 0.005526 BFGS: 101 13:38:29 -135.567678 0.006987 BFGS: 102 13:38:29 -135.567764 0.006053 BFGS: 103 13:38:29 -135.567802 0.003475 BFGS: 104 13:38:29 -135.567811 0.002648 BFGS: 105 13:38:29 -135.567815 0.002694 BFGS: 106 13:38:29 -135.567826 0.003048 BFGS: 107 13:38:30 -135.567849 0.003753 BFGS: 108 13:38:30 -135.567901 0.004764 BFGS: 109 13:38:30 -135.568002 0.006886 BFGS: 110 13:38:30 -135.568144 0.007288 BFGS: 111 13:38:30 -135.568253 0.006032 BFGS: 112 13:38:31 -135.568289 0.005771 BFGS: 113 13:38:31 -135.568297 0.005545 BFGS: 114 13:38:31 -135.568304 0.005231 BFGS: 115 13:38:31 -135.568322 0.004379 BFGS: 116 13:38:32 -135.568352 0.003787 BFGS: 117 13:38:32 -135.568389 0.003170 BFGS: 118 13:38:32 -135.568410 0.001473 BFGS: 119 13:38:33 -135.568415 0.000825 BFGS: 120 13:38:33 -135.568416 0.000867 BFGS: 121 13:38:33 -135.568416 0.000876 BFGS: 122 13:38:34 -135.568417 0.000874 BFGS: 123 13:38:34 -135.568419 0.000830 BFGS: 124 13:38:34 -135.568423 0.000739 BFGS: 125 13:38:34 -135.568427 0.000849 BFGS: 126 13:38:35 -135.568428 0.000795 BFGS: 127 13:38:35 -135.568428 0.000729 BFGS: 128 13:38:36 -135.568428 0.000697 BFGS: 129 13:38:36 -135.568428 0.000654 BFGS: 130 13:38:36 -135.568429 0.000607 BFGS: 131 13:38:36 -135.568430 0.000604 BFGS: 132 13:38:37 -135.568434 0.000800 BFGS: 133 13:38:37 -135.568439 0.000869 BFGS: 134 13:38:37 -135.568444 0.000575 BFGS: 135 13:38:38 -135.568446 0.000299 BFGS: 136 13:38:38 -135.568446 0.000307 BFGS: 137 13:38:38 -135.568446 0.000306 BFGS: 138 13:38:38 -135.568446 0.000307 BFGS: 139 13:38:39 -135.568446 0.000311 BFGS: 140 13:38:39 -135.568446 0.000316 BFGS: 141 13:38:39 -135.568446 0.000323 BFGS: 142 13:38:40 -135.568446 0.000331 BFGS: 143 13:38:40 -135.568446 0.000332 BFGS: 144 13:38:40 -135.568446 0.000314 BFGS: 145 13:38:41 -135.568447 0.000272 BFGS: 146 13:38:41 -135.568448 0.000238 BFGS: 147 13:38:41 -135.568449 0.000230 BFGS: 148 13:38:41 -135.568449 0.000230 BFGS: 149 13:38:42 -135.568449 0.000230 BFGS: 150 13:38:42 -135.568449 0.000230 BFGS: 151 13:38:42 -135.568449 0.000230 BFGS: 152 13:38:43 -135.568450 0.000226 BFGS: 153 13:38:43 -135.568451 0.000216 BFGS: 154 13:38:43 -135.568452 0.000195 BFGS: 155 13:38:43 -135.568454 0.000149 BFGS: 156 13:38:43 -135.568455 0.000099 BFGS: 157 13:38:43 -135.568455 0.000038 BFGS: 158 13:38:43 -135.568454 0.000006 BFGS: 159 13:38:43 -135.568454 0.000001 BFGS: 160 13:38:43 -135.568454 0.000000 BFGS: 161 13:38:43 -135.568454 0.000000 BFGS: 162 13:38:43 -135.568454 0.000000 BFGS: 163 13:38:44 -135.568454 0.000000 BFGS: 164 13:38:44 -135.568454 0.000000 Minimization converged after 164 steps. Maximum force component: 2.3042100187756725e-09 eV/Angstrom Maximum stress component: 7.541142694015472e-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([8.540954473397859, 8.53871073531945, 4.0549193824999845]) forces = [[-5.95675324e-10 1.54848429e-09 -1.78747439e-09] [ 5.95675324e-10 -1.54848429e-09 -1.78747439e-09] [ 5.95675324e-10 1.54848429e-09 1.78747439e-09] [-5.95675324e-10 -1.54848429e-09 1.78747439e-09] [ 3.55315802e-11 -1.01375450e-09 2.13588629e-09] [-3.55315802e-11 1.01375450e-09 2.13588629e-09] [-3.55315802e-11 -1.01375450e-09 -2.13588629e-09] [ 3.55315802e-11 1.01375450e-09 -2.13588629e-09] [ 1.55579618e-09 1.15688596e-09 1.51345722e-09] [-1.55579618e-09 -1.15688596e-09 1.51345722e-09] [-1.55579618e-09 1.15688596e-09 -1.51345722e-09] [ 1.55579618e-09 -1.15688596e-09 -1.51345722e-09] [-2.09792425e-09 -2.06624106e-09 1.07755209e-09] [ 2.09792425e-09 2.06624106e-09 1.07755209e-09] [ 2.09792425e-09 -2.06624106e-09 -1.07755209e-09] [-2.09792425e-09 2.06624106e-09 -1.07755209e-09] [-1.25929491e-09 4.82526631e-10 -8.59247916e-10] [ 1.25929491e-09 -4.82526631e-10 -8.59247916e-10] [ 1.25929491e-09 4.82526631e-10 8.59247916e-10] [-1.25929491e-09 -4.82526631e-10 8.59247916e-10] [ 8.27838134e-10 -9.32940212e-10 -9.75288303e-10] [-8.27838134e-10 9.32940212e-10 -9.75288303e-10] [-8.27838134e-10 -9.32940212e-10 9.75288303e-10] [ 8.27838134e-10 9.32940212e-10 9.75288303e-10] [-2.30421002e-09 -1.61247108e-09 -4.36979992e-10] [ 2.30421002e-09 1.61247108e-09 -4.36979992e-10] [ 2.30421002e-09 -1.61247108e-09 4.36979992e-10] [-2.30421002e-09 1.61247108e-09 4.36979992e-10] [ 2.89682286e-10 -8.97924379e-10 -1.48512805e-09] [-2.89682286e-10 8.97924379e-10 -1.48512805e-09] [-2.89682286e-10 -8.97924379e-10 1.48512805e-09] [ 2.89682286e-10 8.97924379e-10 1.48512805e-09] [-1.19563089e-09 1.26873418e-09 9.89182607e-10] [ 1.19563089e-09 -1.26873418e-09 9.89182607e-10] [ 1.19563089e-09 1.26873418e-09 -9.89182607e-10] [-1.19563089e-09 -1.26873418e-09 -9.89182607e-10]] stress = [-3.51615633e-12 -7.54114269e-12 2.24418177e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.7295762066379115 =============================================== 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