element(s): ['H', 'O'] AFLOW prototype label: A2B_aP36_1_24a_12a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2683', '0.48035267', '0.9918121', '90.0073', '90.0016', '89.9963', '0.053779792', '0.14236908', '0.087941897', '0.55435801', '0.10930152', '0.91228797', '0.59879635', '0.39200954', '0.04271239', '0.92512891', '0.26465335', '0.84309819', '0.78005029', '0.19543291', '0.72543246', '0.21981212', '0.55381958', '0.22573931', '0.074946076', '0.48396064', '0.34361897', '0.44565947', '0.64165224', '0.4116287', '0.40099259', '0.35918711', '0.54204555', '0.85012776', '0.73262617', '0.08108566', '0.72781052', '0.81542126', '0.2205671', '0.22848146', '0.43523769', '0.77976089', '0.90131231', '0.88914274', '0.4582326', '0.35085497', '0.51854994', '0.91909136', '0.098439389', '0.85936728', '0.95778114', '0.72031585', '0.69594988', '0.7735814', '0.57508909', '0.76619829', '0.65629544', '0.64892026', '0.23213451', '0.41898149', '0.77176492', '0.31485221', '0.28008761', '0.42493568', '0.98513942', '0.15658083', '0.27963161', '0.054112211', '0.27391705', '0.14960492', '0.016850772', '0.58116413', '0.27243202', '0.93475836', '0.72020306', '0.94601905', '0.60603637', '0.58830306', '0.50842284', '0.25036264', '0.001444375', '0.86070926', '0.37280138', '0.75451575', '0.13944476', '0.37627521', '0.25476269', '0.49143721', '0.50072833', '0.500814', '0.75575535', '0.63502666', '0.13993499', '0.25640824', '0.61583091', '0.86022023', '0.9917667', '0.74746044', '0.49920156', '0.24426397', '0.11480498', '0.63966207', '0.36022692', '0.87665422', '0.24485441', '0.74369314', '0.13451893', '0.36045335', '0.63992681', '0.8737381', '0.74480851', '0.0079813658', '0.0012351561', '0.99878983'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0.0879419 0.94622021 0.85763092] [0.91228797 0.44564199 0.89069848] [0.04271239 0.40120365 0.60799046] [0.84309819 0.07487109 0.73534665] [0.72543246 0.21994971 0.80456709] [0.22573931 0.78018788 0.44618042] [0.34361897 0.92505392 0.51603936] [0.4116287 0.55434053 0.35834776] [0.54204555 0.59900741 0.64081289] [0.08108566 0.14987224 0.26737383] [0.2205671 0.27218948 0.18457874] [0.77976089 0.77151854 0.56476231] [0.4582326 0.09868769 0.11085726] [0.91909136 0.64914503 0.48145006] [0.95778114 0.90156061 0.14063272] [0.7735814 0.27968415 0.30405012] [0.65629544 0.42491091 0.23380171] [0.41898149 0.35107974 0.76786549] [0.28008761 0.22823508 0.68514779] [0.15658083 0.57506432 0.01486058] [0.27391705 0.72036839 0.94588779] [0.58116413 0.85039508 0.98314923] [0.72020306 0.72756798 0.06524164] [0.58830306 0.05398095 0.39396363] [0.00144437 0.49157716 0.74963736] [0.75451575 0.13929074 0.62719862] [0.25476269 0.86055524 0.62372479] [0.500814 0.50856279 0.49927167] [0.13993499 0.24424465 0.36497334] [0.86022023 0.74359176 0.38416909] [0.49920156 0.0082333 0.25253956] [0.63966207 0.75573603 0.88519502] [0.24485441 0.63977308 0.12334578] [0.36045335 0.25630686 0.86548107] [0.74480851 0.36007319 0.1262619 ] [0.99878983 0.99201863 0.99876484]] spacegroup = 1 cell = [[8.2006, 0, 0], [0.0002308944936374, 8.2682999967761, 0], [0.00050603046451165, 0.00025646706392097, 3.9716999594831]] ========================================= Step Time Energy fmax BFGS: 0 05:09:24 -119.739235 10.166744 BFGS: 1 05:09:24 -123.415490 1.897740 BFGS: 2 05:09:25 -123.683833 0.790270 BFGS: 3 05:09:25 -123.753052 0.413266 BFGS: 4 05:09:25 -123.780456 0.356608 BFGS: 5 05:09:26 -123.794631 0.315038 BFGS: 6 05:09:26 -123.810712 0.275205 BFGS: 7 05:09:26 -123.842892 0.390924 BFGS: 8 05:09:26 -123.876766 0.446699 BFGS: 9 05:09:26 -123.913562 0.483910 BFGS: 10 05:09:27 -123.952665 0.519064 BFGS: 11 05:09:27 -123.993351 0.543527 BFGS: 12 05:09:27 -124.034975 0.555758 BFGS: 13 05:09:27 -124.077005 0.580166 BFGS: 14 05:09:28 -124.119165 0.608370 BFGS: 15 05:09:28 -124.161343 0.632334 BFGS: 16 05:09:29 -124.203668 0.651474 BFGS: 17 05:09:29 -124.246398 0.665542 BFGS: 18 05:09:29 -124.289688 0.674422 BFGS: 19 05:09:30 -124.333574 0.678259 BFGS: 20 05:09:30 -124.377984 0.674878 BFGS: 21 05:09:30 -124.422553 0.660512 BFGS: 22 05:09:30 -124.466788 0.633790 BFGS: 23 05:09:31 -124.509723 0.593964 BFGS: 24 05:09:31 -124.549673 0.545225 BFGS: 25 05:09:31 -124.586214 0.573588 BFGS: 26 05:09:31 -124.621920 0.569053 BFGS: 27 05:09:32 -124.653857 0.558187 BFGS: 28 05:09:32 -124.683300 0.542312 BFGS: 29 05:09:32 -124.710872 0.499581 BFGS: 30 05:09:32 -124.736234 0.490223 BFGS: 31 05:09:33 -124.760878 0.464557 BFGS: 32 05:09:33 -124.784916 0.442148 BFGS: 33 05:09:33 -124.808441 0.447236 BFGS: 34 05:09:33 -124.832235 0.467876 BFGS: 35 05:09:34 -124.855337 0.483298 BFGS: 36 05:09:34 -124.878546 0.492052 BFGS: 37 05:09:34 -124.901622 0.420233 BFGS: 38 05:09:35 -124.923685 0.394977 BFGS: 39 05:09:35 -124.945639 0.459382 BFGS: 40 05:09:35 -124.967148 0.421633 BFGS: 41 05:09:36 -124.988118 0.435498 BFGS: 42 05:09:36 -125.009829 0.448553 BFGS: 43 05:09:36 -125.030621 0.455632 BFGS: 44 05:09:37 -125.052351 0.459868 BFGS: 45 05:09:37 -125.072771 0.379315 BFGS: 46 05:09:37 -125.093593 0.383823 BFGS: 47 05:09:38 -125.114086 0.389048 BFGS: 48 05:09:38 -125.135340 0.396717 BFGS: 49 05:09:38 -125.155624 0.404647 BFGS: 50 05:09:39 -125.176831 0.410067 BFGS: 51 05:09:39 -125.197979 0.416192 BFGS: 52 05:09:39 -125.219395 0.425133 BFGS: 53 05:09:39 -125.240999 0.430893 BFGS: 54 05:09:40 -125.262649 0.435466 BFGS: 55 05:09:40 -125.284743 0.440599 BFGS: 56 05:09:40 -125.306735 0.441343 BFGS: 57 05:09:41 -125.329099 0.444641 BFGS: 58 05:09:41 -125.351216 0.443834 BFGS: 59 05:09:41 -125.373480 0.442211 BFGS: 60 05:09:42 -125.395429 0.442306 BFGS: 61 05:09:42 -125.417292 0.435893 BFGS: 62 05:09:42 -125.439151 0.434999 BFGS: 63 05:09:42 -125.459841 0.427612 BFGS: 64 05:09:43 -125.481782 0.423694 BFGS: 65 05:09:43 -125.502888 0.415866 BFGS: 66 05:09:43 -125.524461 0.409061 BFGS: 67 05:09:43 -125.543920 0.402224 BFGS: 68 05:09:44 -125.564645 0.392784 BFGS: 69 05:09:44 -125.584535 0.384279 BFGS: 70 05:09:44 -125.604571 0.374088 BFGS: 71 05:09:44 -125.623319 0.363745 BFGS: 72 05:09:45 -125.642517 0.353741 BFGS: 73 05:09:45 -125.659572 0.345217 BFGS: 74 05:09:45 -125.677651 0.334053 BFGS: 75 05:09:45 -125.694230 0.324267 BFGS: 76 05:09:46 -125.710932 0.308981 BFGS: 77 05:09:46 -125.726359 0.303304 BFGS: 78 05:09:46 -125.741592 0.285479 BFGS: 79 05:09:46 -125.756155 0.276682 BFGS: 80 05:09:46 -125.769808 0.262097 BFGS: 81 05:09:47 -125.783436 0.251348 BFGS: 82 05:09:47 -125.795419 0.237539 BFGS: 83 05:09:47 -125.807972 0.225784 BFGS: 84 05:09:48 -125.818788 0.212756 BFGS: 85 05:09:48 -125.829774 0.199584 BFGS: 86 05:09:48 -125.839735 0.187337 BFGS: 87 05:09:48 -125.849402 0.173165 BFGS: 88 05:09:49 -125.858498 0.217071 BFGS: 89 05:09:49 -125.866807 0.174279 BFGS: 90 05:09:49 -125.875097 0.141967 BFGS: 91 05:09:49 -125.882619 0.143170 BFGS: 92 05:09:49 -125.890021 0.127278 BFGS: 93 05:09:50 -125.896844 0.124912 BFGS: 94 05:09:50 -125.903610 0.110166 BFGS: 95 05:09:50 -125.909868 0.109981 BFGS: 96 05:09:50 -125.916125 0.094350 BFGS: 97 05:09:50 -125.922007 0.095199 BFGS: 98 05:09:50 -125.927923 0.097767 BFGS: 99 05:09:50 -125.933571 0.096799 BFGS: 100 05:09:50 -125.939368 0.102992 BFGS: 101 05:09:51 -125.944758 0.100753 BFGS: 102 05:09:51 -125.950709 0.106103 BFGS: 103 05:09:51 -125.955841 0.105521 BFGS: 104 05:09:51 -125.961529 0.104958 BFGS: 105 05:09:51 -125.967037 0.106567 BFGS: 106 05:09:52 -125.972794 0.104416 BFGS: 107 05:09:52 -125.978604 0.104606 BFGS: 108 05:09:52 -125.984601 0.102282 BFGS: 109 05:09:52 -125.990744 0.100414 BFGS: 110 05:09:53 -125.997050 0.101056 BFGS: 111 05:09:53 -126.003550 0.101501 BFGS: 112 05:09:53 -126.010180 0.101959 BFGS: 113 05:09:53 -126.017055 0.102864 BFGS: 114 05:09:54 -126.024005 0.104807 BFGS: 115 05:09:54 -126.031277 0.111228 BFGS: 116 05:09:54 -126.038488 0.117460 BFGS: 117 05:09:54 -126.046229 0.124660 BFGS: 118 05:09:54 -126.053508 0.132384 BFGS: 119 05:09:55 -126.061849 0.139186 BFGS: 120 05:09:55 -126.069031 0.148245 BFGS: 121 05:09:55 -126.077597 0.155338 BFGS: 122 05:09:55 -126.085256 0.164090 BFGS: 123 05:09:55 -126.094004 0.180409 BFGS: 124 05:09:55 -126.102547 0.205755 BFGS: 125 05:09:55 -126.112151 0.225782 BFGS: 126 05:09:56 -126.122705 0.245880 BFGS: 127 05:09:56 -126.135120 0.255756 BFGS: 128 05:09:56 -126.148737 0.437404 BFGS: 129 05:09:56 -126.157067 0.333610 BFGS: 130 05:09:56 -126.163432 0.541451 BFGS: 131 05:09:56 -126.174963 0.355560 BFGS: 132 05:09:56 -126.185434 0.242335 BFGS: 133 05:09:57 -126.196713 0.237605 BFGS: 134 05:09:57 -126.208744 0.255812 BFGS: 135 05:09:57 -126.216910 0.252036 BFGS: 136 05:09:57 -126.220821 0.329097 BFGS: 137 05:09:57 -126.227115 0.346133 BFGS: 138 05:09:57 -126.232320 0.373778 BFGS: 139 05:09:57 -126.237384 0.385905 BFGS: 140 05:09:57 -126.242049 0.363732 BFGS: 141 05:09:58 -126.246558 0.357491 BFGS: 142 05:09:58 -126.250692 0.322834 BFGS: 143 05:09:58 -126.254619 0.302704 BFGS: 144 05:09:58 -126.258144 0.264187 BFGS: 145 05:09:58 -126.261443 0.232699 BFGS: 146 05:09:58 -126.264324 0.197300 BFGS: 147 05:09:59 -126.266994 0.154060 BFGS: 148 05:09:59 -126.269274 0.131641 BFGS: 149 05:09:59 -126.271397 0.126063 BFGS: 150 05:10:00 -126.273227 0.091454 BFGS: 151 05:10:00 -126.274936 0.117934 BFGS: 152 05:10:00 -126.276795 0.151684 BFGS: 153 05:10:00 -126.278246 0.100441 BFGS: 154 05:10:01 -126.280804 0.162258 BFGS: 155 05:10:01 -126.283934 0.091715 BFGS: 156 05:10:01 -126.290843 0.124741 BFGS: 157 05:10:01 -126.297431 0.362608 BFGS: 158 05:10:02 -126.297159 0.401236 BFGS: 159 05:10:02 -126.302789 0.148518 BFGS: 160 05:10:02 -126.306815 0.393844 BFGS: 161 05:10:02 -126.309801 0.407193 BFGS: 162 05:10:03 -126.314472 0.425637 BFGS: 163 05:10:03 -126.320047 0.400688 BFGS: 164 05:10:03 -126.327765 0.244554 BFGS: 165 05:10:03 -126.332028 0.455336 BFGS: 166 05:10:04 -126.336212 0.401597 BFGS: 167 05:10:04 -126.339636 0.258906 BFGS: 168 05:10:04 -126.342630 0.295592 BFGS: 169 05:10:05 -126.345964 0.186145 BFGS: 170 05:10:05 -126.349044 0.236110 BFGS: 171 05:10:05 -126.353081 0.199233 BFGS: 172 05:10:06 -126.357383 0.244426 BFGS: 173 05:10:06 -126.363189 0.268392 BFGS: 174 05:10:06 -126.369788 0.272509 BFGS: 175 05:10:07 -126.379214 0.293464 BFGS: 176 05:10:07 -126.388020 0.447958 BFGS: 177 05:10:07 -126.400652 0.376433 BFGS: 178 05:10:08 -126.412559 0.396054 BFGS: 179 05:10:08 -126.426072 0.360979 BFGS: 180 05:10:09 -126.431614 0.419331 BFGS: 181 05:10:09 -126.435867 0.627432 BFGS: 182 05:10:09 -126.440195 0.446061 BFGS: 183 05:10:10 -126.443192 0.189513 BFGS: 184 05:10:10 -126.446778 0.228421 BFGS: 185 05:10:10 -126.454529 0.398325 BFGS: 186 05:10:11 -126.461509 0.488334 BFGS: 187 05:10:11 -126.469727 0.368654 BFGS: 188 05:10:11 -126.475221 0.282268 BFGS: 189 05:10:12 -126.479647 0.349136 BFGS: 190 05:10:12 -126.482307 0.395321 BFGS: 191 05:10:12 -126.485720 0.270430 BFGS: 192 05:10:13 -126.489643 0.401766 BFGS: 193 05:10:13 -126.492528 0.208358 BFGS: 194 05:10:14 -126.496888 0.208007 BFGS: 195 05:10:14 -126.503756 0.365355 BFGS: 196 05:10:14 -126.510817 0.275095 BFGS: 197 05:10:14 -126.511429 0.682696 BFGS: 198 05:10:14 -126.515045 0.508898 BFGS: 199 05:10:15 -126.517518 0.322048 BFGS: 200 05:10:15 -126.518883 0.123622 BFGS: 201 05:10:15 -126.520527 0.119980 BFGS: 202 05:10:16 -126.527666 0.220002 BFGS: 203 05:10:16 -126.536045 0.530788 BFGS: 204 05:10:16 -126.546289 0.854946 BFGS: 205 05:10:17 -126.553319 0.568438 BFGS: 206 05:10:17 -126.552511 0.853779 BFGS: 207 05:10:17 -126.569415 0.473007 BFGS: 208 05:10:18 -126.573988 0.395779 BFGS: 209 05:10:18 -126.579199 0.420298 BFGS: 210 05:10:18 -126.581934 0.439309 BFGS: 211 05:10:19 -126.585746 0.228281 BFGS: 212 05:10:19 -126.588298 0.237948 BFGS: 213 05:10:19 -126.592896 0.238154 BFGS: 214 05:10:20 -126.598592 0.250783 BFGS: 215 05:10:20 -126.603022 0.167988 BFGS: 216 05:10:20 -126.607682 0.471910 BFGS: 217 05:10:21 -126.609425 0.173838 BFGS: 218 05:10:21 -126.610868 0.247774 BFGS: 219 05:10:21 -126.612995 0.335276 BFGS: 220 05:10:21 -126.617086 0.303015 BFGS: 221 05:10:22 -126.619878 0.172186 BFGS: 222 05:10:22 -126.621630 0.137554 BFGS: 223 05:10:22 -126.622742 0.117736 BFGS: 224 05:10:23 -126.624517 0.180548 BFGS: 225 05:10:23 -126.626254 0.170899 BFGS: 226 05:10:23 -126.627787 0.134954 BFGS: 227 05:10:24 -126.629307 0.098042 BFGS: 228 05:10:24 -126.630545 0.088996 BFGS: 229 05:10:24 -126.631958 0.109421 BFGS: 230 05:10:25 -126.633168 0.092913 BFGS: 231 05:10:25 -126.634282 0.140547 BFGS: 232 05:10:25 -126.635589 0.118108 BFGS: 233 05:10:26 -126.637637 0.188681 BFGS: 234 05:10:26 -126.639902 0.207729 BFGS: 235 05:10:26 -126.641564 0.164205 BFGS: 236 05:10:27 -126.642491 0.172560 BFGS: 237 05:10:27 -126.643114 0.079071 BFGS: 238 05:10:28 -126.643965 0.091794 BFGS: 239 05:10:28 -126.645129 0.088708 BFGS: 240 05:10:28 -126.646556 0.154240 BFGS: 241 05:10:28 -126.647777 0.119608 BFGS: 242 05:10:29 -126.649264 0.202398 BFGS: 243 05:10:29 -126.650890 0.117891 BFGS: 244 05:10:29 -126.653309 0.130420 BFGS: 245 05:10:30 -126.654127 0.089059 BFGS: 246 05:10:30 -126.654916 0.131183 BFGS: 247 05:10:31 -126.655356 0.081163 BFGS: 248 05:10:31 -126.655701 0.047497 BFGS: 249 05:10:31 -126.656177 0.082659 BFGS: 250 05:10:32 -126.657000 0.096119 BFGS: 251 05:10:32 -126.658263 0.160597 BFGS: 252 05:10:32 -126.659723 0.125520 BFGS: 253 05:10:33 -126.660976 0.192003 BFGS: 254 05:10:33 -126.661509 0.057934 BFGS: 255 05:10:34 -126.661825 0.081532 BFGS: 256 05:10:34 -126.661972 0.037820 BFGS: 257 05:10:35 -126.662099 0.031337 BFGS: 258 05:10:36 -126.662400 0.061908 BFGS: 259 05:10:37 -126.662754 0.084787 BFGS: 260 05:10:39 -126.663464 0.098233 BFGS: 261 05:10:40 -126.664304 0.096707 BFGS: 262 05:10:42 -126.664991 0.068163 BFGS: 263 05:10:44 -126.665313 0.033747 BFGS: 264 05:10:48 -126.665475 0.028959 BFGS: 265 05:10:51 -126.665586 0.029714 BFGS: 266 05:10:55 -126.665702 0.033516 BFGS: 267 05:10:59 -126.665885 0.041203 BFGS: 268 05:11:02 -126.666280 0.063495 BFGS: 269 05:11:10 -126.666915 0.083031 BFGS: 270 05:11:17 -126.667706 0.104290 BFGS: 271 05:11:20 -126.668256 0.053552 BFGS: 272 05:11:22 -126.668495 0.079264 BFGS: 273 05:11:29 -126.668580 0.028173 BFGS: 274 05:11:37 -126.668661 0.034589 BFGS: 275 05:11:41 -126.668759 0.059173 BFGS: 276 05:11:50 -126.668907 0.078797 BFGS: 277 05:11:56 -126.669226 0.067477 BFGS: 278 05:12:01 -126.669776 0.062811 BFGS: 279 05:12:03 -126.670404 0.066403 BFGS: 280 05:12:09 -126.670763 0.049598 BFGS: 281 05:12:11 -126.670884 0.023378 BFGS: 282 05:12:14 -126.670963 0.020617 BFGS: 283 05:12:18 -126.671085 0.025846 BFGS: 284 05:12:21 -126.671298 0.047950 BFGS: 285 05:12:24 -126.671686 0.080740 BFGS: 286 05:12:26 -126.672192 0.081605 BFGS: 287 05:12:30 -126.672536 0.064633 BFGS: 288 05:12:34 -126.672702 0.028207 BFGS: 289 05:12:37 -126.672776 0.031597 BFGS: 290 05:12:41 -126.672873 0.046052 BFGS: 291 05:12:44 -126.673036 0.063111 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-127.090395 0.000003 BFGS: 9923 08:16:27 -127.090395 0.000003 BFGS: 9924 08:16:28 -127.090395 0.000014 BFGS: 9925 08:16:29 -127.090395 0.000003 BFGS: 9926 08:16:29 -127.090395 0.000003 BFGS: 9927 08:16:30 -127.090395 0.000003 BFGS: 9928 08:16:30 -127.090395 0.000003 BFGS: 9929 08:16:31 -127.090395 0.000003 BFGS: 9930 08:16:31 -127.090395 0.000003 BFGS: 9931 08:16:32 -127.090395 0.000003 BFGS: 9932 08:16:32 -127.090395 0.000003 BFGS: 9933 08:16:32 -127.090395 0.000003 BFGS: 9934 08:16:33 -127.090395 0.000003 BFGS: 9935 08:16:35 -127.090395 0.000003 BFGS: 9936 08:16:36 -127.090395 0.000003 BFGS: 9937 08:16:36 -127.090395 0.000003 BFGS: 9938 08:16:37 -127.090395 0.000003 BFGS: 9939 08:16:39 -127.090395 0.000003 BFGS: 9940 08:16:39 -127.090395 0.000003 BFGS: 9941 08:16:41 -127.090395 0.000014 BFGS: 9942 08:16:42 -127.090395 0.000003 BFGS: 9943 08:16:43 -127.090395 0.000003 BFGS: 9944 08:16:43 -127.090395 0.000003 BFGS: 9945 08:16:45 -127.090395 0.000014 BFGS: 9946 08:16:46 -127.090395 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9971 08:17:01 -127.090395 0.000003 BFGS: 9972 08:17:02 -127.090395 0.000003 BFGS: 9973 08:17:02 -127.090395 0.000003 BFGS: 9974 08:17:02 -127.090395 0.000003 BFGS: 9975 08:17:03 -127.090395 0.000003 BFGS: 9976 08:17:03 -127.090395 0.000003 BFGS: 9977 08:17:04 -127.090395 0.000014 BFGS: 9978 08:17:04 -127.090395 0.000003 BFGS: 9979 08:17:05 -127.090395 0.000003 BFGS: 9980 08:17:05 -127.090395 0.000003 BFGS: 9981 08:17:06 -127.090395 0.000014 BFGS: 9982 08:17:06 -127.090395 0.000014 BFGS: 9983 08:17:07 -127.090395 0.000014 BFGS: 9984 08:17:07 -127.090395 0.000003 BFGS: 9985 08:17:08 -127.090395 0.000003 BFGS: 9986 08:17:08 -127.090395 0.000003 BFGS: 9987 08:17:10 -127.090395 0.000003 BFGS: 9988 08:17:11 -127.090395 0.000003 BFGS: 9989 08:17:11 -127.090395 0.000003 BFGS: 9990 08:17:12 -127.090395 0.000003 BFGS: 9991 08:17:12 -127.090395 0.000014 BFGS: 9992 08:17:13 -127.090395 0.000003 BFGS: 9993 08:17:13 -127.090395 0.000003 BFGS: 9994 08:17:14 -127.090395 0.000014 BFGS: 9995 08:17:14 -127.090395 0.000003 BFGS: 9996 08:17:15 -127.090395 0.000014 BFGS: 9997 08:17:16 -127.090395 0.000003 BFGS: 9998 08:17:16 -127.090395 0.000003 BFGS: 9999 08:17:16 -127.090395 0.000014 BFGS: 10000 08:17:16 -127.090395 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.1700734729599503e-06 eV/Angstrom Maximum stress component: 2.340361344023052e-08 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 = [[0.11837132 0.90438041 0.79382053] [0.94272654 0.5492877 0.77739575] [0.02080917 0.47549807 0.46738204] [0.86867618 0.17151088 0.64988397] [0.79789111 0.04110946 0.97080655] [0.29789101 0.95892959 0.27929165] [0.36867569 0.82852792 0.60021616] [0.44272752 0.45075232 0.4727024 ] [0.52080992 0.52454054 0.78271837] [0.12091923 0.23142409 0.39104323] [0.03212178 0.14190893 0.13381993] [0.86924136 0.83870902 0.58314541] [0.53531656 0.19539317 0.11272619] [0.79309811 0.71478611 0.37820612] [0.0353147 0.80464534 0.13737451] [0.78273967 0.37488366 0.06152895] [0.69081434 0.46640226 0.30611711] [0.29309987 0.28525444 0.87189256] [0.36924255 0.16132979 0.6669558 ] [0.19081431 0.53363813 0.94398282] [0.28274033 0.62515633 0.18856903] [0.62091828 0.76861377 0.85905749] [0.53212127 0.85812873 0.11628314] [0.61837303 0.09565468 0.45627737] [0.01469466 0.57409341 0.58913573] [0.78721113 0.15152033 0.79875694] [0.28721062 0.84851928 0.45134292] [0.51469505 0.42594523 0.66096474] [0.03594759 0.23941762 0.2599869 ] [0.78570946 0.82323963 0.45873842] [0.53437555 0.09484219 0.32272372] [0.53594692 0.76062033 0.99011506] [0.26913494 0.51742763 0.10863524] [0.28571079 0.17680064 0.7913621 ] [0.76913482 0.48261216 0.1414645 ] [0.03437462 0.90519622 0.9273766 ]] cellpar = Cell([[10.75916434049791, 0.00020181008409735554, 0.011515835371200437], [-0.001129373450300379, 8.466434494021692, 0.9279938842173208], [-0.003878950571745616, 0.3349400428880592, 3.616787919292187]]) forces = [[-1.62640071e-09 -1.18899274e-06 7.14538427e-08] [ 2.58825066e-07 1.12082952e-06 -3.34979286e-07] [ 1.25101220e-08 1.23148493e-06 -4.04977078e-08] [ 5.77430927e-07 -4.61428264e-07 -9.20804711e-08] [ 2.85050769e-07 -1.77098684e-06 4.03470956e-07] [ 7.56503730e-08 -1.30516515e-06 3.65237852e-08] [ 6.82502674e-07 -5.30914141e-07 4.46370135e-07] [ 1.81886372e-08 1.16955656e-06 2.53761527e-07] [-2.22961762e-07 1.63133156e-06 8.04840060e-08] [-1.68345101e-07 -4.97362154e-08 6.50429067e-09] [ 3.25485342e-08 -1.01805382e-06 1.27095480e-07] [ 2.42973187e-07 -6.28138052e-07 -1.63980285e-08] [-1.56332415e-07 -5.12413224e-07 1.69204391e-07] [ 1.06776069e-07 2.16307322e-07 -2.16830858e-07] [-8.29380282e-08 -3.25176266e-07 9.06118872e-09] [ 3.22098824e-07 1.13242988e-06 1.32044214e-07] [ 4.45830524e-07 1.44458083e-06 -4.78035731e-07] [-1.79847104e-08 6.35654799e-07 4.77946758e-08] [-4.88146311e-08 -8.82053404e-07 -1.25520390e-07] [ 8.04128333e-07 1.23115770e-06 -1.45513401e-08] [ 9.62074959e-09 8.32127687e-07 1.91578210e-07] [-1.25231420e-08 1.16890170e-07 9.59955720e-08] [-2.28127389e-07 -1.08567604e-06 -1.70070404e-07] [-7.00783412e-09 -1.05636610e-06 2.73114038e-08] [-5.36520572e-08 -2.39003854e-06 6.66346925e-07] [-7.16767996e-07 1.52812584e-06 -3.71220816e-09] [-1.10163982e-06 1.40152773e-06 -4.05694990e-07] [-7.61817351e-08 -2.57465531e-06 -4.61669081e-07] [ 3.58684282e-07 -2.62097906e-07 -9.64332390e-08] [-2.85138237e-07 1.57741949e-06 -4.99610304e-08] [ 3.46951758e-07 2.87668946e-06 -4.51611118e-07] [ 4.42263507e-07 -4.26859228e-08 8.73106592e-08] [-6.65540920e-07 -2.65394856e-06 -1.58240437e-07] [-2.47452130e-07 1.34642198e-06 -1.11057848e-07] [-8.46773782e-07 -3.17007347e-06 4.24119556e-07] [-8.22262227e-08 2.41606449e-06 -4.90866586e-08]] stress = [-1.94708355e-08 -5.00882655e-09 -5.95436032e-09 -6.16995039e-09 -1.41597320e-08 -2.34036134e-08] energy per atom = -3.501460823034373 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP36_1_24a_12a, while relaxed is A2B_mP36_4_12a_6a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.