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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 09:09:19 -135.270839 0.984850 BFGS: 1 09:09:19 -135.503273 0.621452 BFGS: 2 09:09:19 -135.788760 0.416314 BFGS: 3 09:09:19 -135.862791 0.285665 BFGS: 4 09:09:19 -135.888426 0.341861 BFGS: 5 09:09:20 -135.901311 0.373031 BFGS: 6 09:09:20 -135.931136 0.420087 BFGS: 7 09:09:21 -135.979146 0.461648 BFGS: 8 09:09:21 -136.023502 0.525059 BFGS: 9 09:09:21 -136.069542 0.662871 BFGS: 10 09:09:22 -136.123462 0.713749 BFGS: 11 09:09:22 -136.189203 0.761252 BFGS: 12 09:09:22 -136.260906 0.769953 BFGS: 13 09:09:23 -136.328723 0.710337 BFGS: 14 09:09:23 -136.392355 0.623742 BFGS: 15 09:09:23 -136.446757 0.534126 BFGS: 16 09:09:24 -136.493562 0.450087 BFGS: 17 09:09:24 -136.534668 0.356155 BFGS: 18 09:09:24 -136.574991 0.307301 BFGS: 19 09:09:25 -136.616878 0.323060 BFGS: 20 09:09:25 -136.653040 0.337909 BFGS: 21 09:09:25 -136.692812 0.346996 BFGS: 22 09:09:26 -136.728540 0.355701 BFGS: 23 09:09:26 -136.769401 0.360624 BFGS: 24 09:09:27 -136.819974 0.374341 BFGS: 25 09:09:27 -136.856334 0.376916 BFGS: 26 09:09:27 -136.885787 0.376304 BFGS: 27 09:09:28 -136.917844 0.372545 BFGS: 28 09:09:28 -136.951960 0.365600 BFGS: 29 09:09:28 -136.984147 0.356935 BFGS: 30 09:09:29 -137.011611 0.346386 BFGS: 31 09:09:29 -137.045698 0.335465 BFGS: 32 09:09:30 -137.089367 0.327775 BFGS: 33 09:09:30 -137.121078 0.322029 BFGS: 34 09:09:30 -137.145669 0.311587 BFGS: 35 09:09:30 -137.171663 0.299022 BFGS: 36 09:09:31 -137.196830 0.284526 BFGS: 37 09:09:31 -137.220690 0.280207 BFGS: 38 09:09:32 -137.243733 0.288108 BFGS: 39 09:09:32 -137.266734 0.294719 BFGS: 40 09:09:32 -137.292150 0.299333 BFGS: 41 09:09:33 -137.318638 0.301417 BFGS: 42 09:09:33 -137.350961 0.301115 BFGS: 43 09:09:33 -137.380851 0.296063 BFGS: 44 09:09:34 -137.406731 0.289133 BFGS: 45 09:09:34 -137.434183 0.280802 BFGS: 46 09:09:34 -137.459993 0.283087 BFGS: 47 09:09:34 -137.484764 0.291031 BFGS: 48 09:09:35 -137.513384 0.294238 BFGS: 49 09:09:35 -137.540651 0.296209 BFGS: 50 09:09:35 -137.568078 0.290777 BFGS: 51 09:09:36 -137.598244 0.307647 BFGS: 52 09:09:36 -137.634567 0.369168 BFGS: 53 09:09:36 -137.684188 0.367941 BFGS: 54 09:09:37 -137.712189 0.231774 BFGS: 55 09:09:37 -137.730327 0.266687 BFGS: 56 09:09:38 -137.743773 0.274040 BFGS: 57 09:09:38 -137.760682 0.242060 BFGS: 58 09:09:38 -137.784013 0.190483 BFGS: 59 09:09:39 -137.801758 0.161821 BFGS: 60 09:09:39 -137.820088 0.227528 BFGS: 61 09:09:40 -137.837546 0.386713 BFGS: 62 09:09:40 -137.860511 0.378328 BFGS: 63 09:09:40 -137.881074 0.351823 BFGS: 64 09:09:40 -137.902936 0.296801 BFGS: 65 09:09:41 -137.920578 0.264459 BFGS: 66 09:09:41 -137.934381 0.266091 BFGS: 67 09:09:41 -137.947223 0.272926 BFGS: 68 09:09:42 -137.961660 0.270592 BFGS: 69 09:09:42 -137.974889 0.265039 BFGS: 70 09:09:42 -137.986622 0.253709 BFGS: 71 09:09:43 -137.996927 0.240370 BFGS: 72 09:09:43 -138.017925 0.243680 BFGS: 73 09:09:44 -138.036438 0.240314 BFGS: 74 09:09:44 -138.047439 0.236379 BFGS: 75 09:09:44 -138.058119 0.226387 BFGS: 76 09:09:45 -138.077474 0.208984 BFGS: 77 09:09:45 -138.097772 0.182975 BFGS: 78 09:09:45 -138.109346 0.150867 BFGS: 79 09:09:46 -138.121420 0.157313 BFGS: 80 09:09:46 -138.129388 0.166158 BFGS: 81 09:09:46 -138.134179 0.146527 BFGS: 82 09:09:47 -138.139168 0.149287 BFGS: 83 09:09:47 -138.145761 0.165709 BFGS: 84 09:09:47 -138.151120 0.152484 BFGS: 85 09:09:48 -138.150610 0.129963 BFGS: 86 09:09:48 -138.159043 0.147195 BFGS: 87 09:09:48 -138.168232 0.136651 BFGS: 88 09:09:49 -138.177960 0.123740 BFGS: 89 09:09:49 -138.187572 0.103642 BFGS: 90 09:09:49 -138.192820 0.092176 BFGS: 91 09:09:50 -138.200296 0.071625 BFGS: 92 09:09:50 -138.204647 0.079760 BFGS: 93 09:09:51 -138.205063 0.105921 BFGS: 94 09:09:51 -138.209756 0.137862 BFGS: 95 09:09:52 -138.217786 0.144466 BFGS: 96 09:09:52 -138.233316 0.096891 BFGS: 97 09:09:52 -138.237343 0.109084 BFGS: 98 09:09:53 -138.240551 0.087046 BFGS: 99 09:09:53 -138.242170 0.075936 BFGS: 100 09:09:53 -138.243003 0.070137 BFGS: 101 09:09:54 -138.244817 0.071857 BFGS: 102 09:09:54 -138.247105 0.086016 BFGS: 103 09:09:55 -138.248129 0.098328 BFGS: 104 09:09:55 -138.250141 0.098311 BFGS: 105 09:09:55 -138.252744 0.105296 BFGS: 106 09:09:56 -138.259423 0.123723 BFGS: 107 09:09:56 -138.265914 0.129980 BFGS: 108 09:09:56 -138.270300 0.124604 BFGS: 109 09:09:57 -138.288144 0.115149 BFGS: 110 09:09:57 -138.292136 0.113723 BFGS: 111 09:09:57 -138.299334 0.109345 BFGS: 112 09:09:58 -138.307624 0.101498 BFGS: 113 09:09:58 -138.317553 0.092504 BFGS: 114 09:09:59 -138.321734 0.081247 BFGS: 115 09:09:59 -138.324207 0.068594 BFGS: 116 09:09:59 -138.326395 0.070560 BFGS: 117 09:10:00 -138.328272 0.072163 BFGS: 118 09:10:00 -138.340764 0.072998 BFGS: 119 09:10:00 -138.346294 0.071064 BFGS: 120 09:10:01 -138.350736 0.072235 BFGS: 121 09:10:01 -138.356079 0.078827 BFGS: 122 09:10:01 -138.366903 0.096472 BFGS: 123 09:10:02 -138.369695 0.108974 BFGS: 124 09:10:02 -138.375414 0.121383 BFGS: 125 09:10:02 -138.384502 0.133604 BFGS: 126 09:10:03 -138.400493 0.141222 BFGS: 127 09:10:03 -138.409091 0.143230 BFGS: 128 09:10:03 -138.413449 0.141452 BFGS: 129 09:10:04 -138.417845 0.135212 BFGS: 130 09:10:04 -138.421442 0.144924 BFGS: 131 09:10:04 -138.425499 0.152961 BFGS: 132 09:10:05 -138.427115 0.150547 BFGS: 133 09:10:05 -138.431088 0.121350 BFGS: 134 09:10:06 -138.445375 0.215235 BFGS: 135 09:10:06 -138.456694 0.259878 BFGS: 136 09:10:06 -138.462778 0.249468 BFGS: 137 09:10:07 -138.469360 0.232939 BFGS: 138 09:10:07 -138.475704 0.217179 BFGS: 139 09:10:08 -138.483064 0.209232 BFGS: 140 09:10:08 -138.496580 0.198767 BFGS: 141 09:10:09 -138.508244 0.184474 BFGS: 142 09:10:09 -138.517775 0.173310 BFGS: 143 09:10:10 -138.525017 0.157768 BFGS: 144 09:10:10 -138.530580 0.142734 BFGS: 145 09:10:10 -138.534893 0.138462 BFGS: 146 09:10:11 -138.540381 0.136928 BFGS: 147 09:10:11 -138.545508 0.136393 BFGS: 148 09:10:12 -138.551410 0.134205 BFGS: 149 09:10:12 -138.557461 0.129926 BFGS: 150 09:10:12 -138.564104 0.123716 BFGS: 151 09:10:13 -138.572425 0.116143 BFGS: 152 09:10:13 -138.579265 0.131667 BFGS: 153 09:10:14 -138.584925 0.147705 BFGS: 154 09:10:14 -138.589828 0.153175 BFGS: 155 09:10:15 -138.600685 0.167967 BFGS: 156 09:10:15 -138.611709 0.160445 BFGS: 157 09:10:15 -138.617089 0.157584 BFGS: 158 09:10:16 -138.630825 0.140375 BFGS: 159 09:10:16 -138.636213 0.137398 BFGS: 160 09:10:17 -138.644693 0.135463 BFGS: 161 09:10:17 -138.652918 0.133133 BFGS: 162 09:10:18 -138.670487 0.145727 BFGS: 163 09:10:18 -138.684513 0.160514 BFGS: 164 09:10:19 -138.693542 0.175042 BFGS: 165 09:10:19 -138.703312 0.179173 BFGS: 166 09:10:19 -138.714530 0.191182 BFGS: 167 09:10:20 -138.723768 0.166698 BFGS: 168 09:10:20 -138.736546 0.137493 BFGS: 169 09:10:21 -138.743915 0.108017 BFGS: 170 09:10:21 -138.745892 0.098899 BFGS: 171 09:10:22 -138.750237 0.080854 BFGS: 172 09:10:22 -138.753420 0.072943 BFGS: 173 09:10:23 -138.752974 0.050978 BFGS: 174 09:10:23 -138.753219 0.051641 BFGS: 175 09:10:24 -138.754493 0.068372 BFGS: 176 09:10:24 -138.760428 0.095942 BFGS: 177 09:10:25 -138.755815 0.102257 BFGS: 178 09:10:25 -138.757705 0.083818 BFGS: 179 09:10:26 -138.760110 0.061720 BFGS: 180 09:10:26 -138.764995 0.052801 BFGS: 181 09:10:26 -138.773505 0.056013 BFGS: 182 09:10:27 -138.774667 0.054248 BFGS: 183 09:10:27 -138.775221 0.041940 BFGS: 184 09:10:28 -138.774503 0.032896 BFGS: 185 09:10:28 -138.774271 0.042040 BFGS: 186 09:10:29 -138.774574 0.034527 BFGS: 187 09:10:29 -138.774792 0.028180 BFGS: 188 09:10:29 -138.775009 0.028150 BFGS: 189 09:10:30 -138.772775 0.027493 BFGS: 190 09:10:30 -138.770157 0.024346 BFGS: 191 09:10:30 -138.767580 0.028375 BFGS: 192 09:10:31 -138.770265 0.027350 BFGS: 193 09:10:31 -138.770243 0.027692 BFGS: 194 09:10:31 -138.770355 0.021479 BFGS: 195 09:10:32 -138.770446 0.013272 BFGS: 196 09:10:32 -138.770479 0.012748 BFGS: 197 09:10:33 -138.770519 0.013773 BFGS: 198 09:10:33 -138.771381 0.012953 BFGS: 199 09:10:33 -138.770914 0.010377 BFGS: 200 09:10:33 -138.770957 0.012112 BFGS: 201 09:10:34 -138.770220 0.012313 BFGS: 202 09:10:34 -138.768697 0.019873 BFGS: 203 09:10:34 -138.765688 0.026369 BFGS: 204 09:10:35 -138.765795 0.022444 BFGS: 205 09:10:35 -138.758586 0.014310 BFGS: 206 09:10:35 -138.758700 0.016092 BFGS: 207 09:10:36 -138.758776 0.014064 BFGS: 208 09:10:36 -138.758863 0.011620 BFGS: 209 09:10:37 -138.758888 0.010617 BFGS: 210 09:10:37 -138.758927 0.009000 BFGS: 211 09:10:37 -138.758955 0.009988 BFGS: 212 09:10:38 -138.758985 0.009944 BFGS: 213 09:10:38 -138.759022 0.008848 BFGS: 214 09:10:39 -138.759059 0.008822 BFGS: 215 09:10:39 -138.759100 0.009905 BFGS: 216 09:10:40 -138.759148 0.009317 BFGS: 217 09:10:40 -138.759204 0.008379 BFGS: 218 09:10:41 -138.759247 0.008748 BFGS: 219 09:10:41 -138.759268 0.007336 BFGS: 220 09:10:41 -138.759277 0.005671 BFGS: 221 09:10:42 -138.759287 0.006161 BFGS: 222 09:10:42 -138.759301 0.006983 BFGS: 223 09:10:42 -138.759322 0.008742 BFGS: 224 09:10:43 -138.759346 0.008953 BFGS: 225 09:10:43 -138.759367 0.007248 BFGS: 226 09:10:44 -138.759383 0.006198 BFGS: 227 09:10:44 -138.759396 0.005909 BFGS: 228 09:10:45 -138.759408 0.007977 BFGS: 229 09:10:45 -138.759422 0.008978 BFGS: 230 09:10:45 -138.759440 0.007146 BFGS: 231 09:10:46 -138.759458 0.004193 BFGS: 232 09:10:46 -138.759474 0.006368 BFGS: 233 09:10:46 -138.759490 0.007597 BFGS: 234 09:10:47 -138.757342 0.007574 BFGS: 235 09:10:47 -138.755150 0.021370 BFGS: 236 09:10:48 -138.755238 0.009195 BFGS: 237 09:10:48 -138.755255 0.008348 BFGS: 238 09:10:49 -138.765168 0.006426 BFGS: 239 09:10:49 -138.768959 0.019284 BFGS: 240 09:10:50 -138.767278 0.009788 BFGS: 241 09:10:50 -138.767305 0.006097 BFGS: 242 09:10:50 -138.767340 0.004184 BFGS: 243 09:10:51 -138.767357 0.005061 BFGS: 244 09:10:51 -138.767369 0.004938 BFGS: 245 09:10:52 -138.767380 0.004404 BFGS: 246 09:10:52 -138.767394 0.004213 BFGS: 247 09:10:52 -138.767408 0.005061 BFGS: 248 09:10:53 -138.767422 0.004259 BFGS: 249 09:10:53 -138.767433 0.004599 BFGS: 250 09:10:53 -138.767443 0.004383 BFGS: 251 09:10:54 -138.767450 0.005438 BFGS: 252 09:10:54 -138.767456 0.005418 BFGS: 253 09:10:54 -138.767464 0.004614 BFGS: 254 09:10:55 -138.767473 0.003942 BFGS: 255 09:10:55 -138.767482 0.003747 BFGS: 256 09:10:55 -138.767489 0.003813 BFGS: 257 09:10:56 -138.767496 0.004137 BFGS: 258 09:10:56 -138.767504 0.004391 BFGS: 259 09:10:56 -138.767511 0.005075 BFGS: 260 09:10:57 -138.767518 0.006275 BFGS: 261 09:10:57 -138.767526 0.007683 BFGS: 262 09:10:58 -138.767539 0.007505 BFGS: 263 09:10:58 -138.767559 0.006530 BFGS: 264 09:10:58 -138.767583 0.006269 BFGS: 265 09:10:59 -138.767605 0.006902 BFGS: 266 09:10:59 -138.767620 0.006829 BFGS: 267 09:11:00 -138.767631 0.005952 BFGS: 268 09:11:00 -138.767638 0.005552 BFGS: 269 09:11:00 -138.767644 0.006685 BFGS: 270 09:11:01 -138.767652 0.006736 BFGS: 271 09:11:01 -138.768317 0.007107 BFGS: 272 09:11:01 -138.768556 0.007257 BFGS: 273 09:11:02 -138.768579 0.007374 BFGS: 274 09:11:02 -138.768619 0.009034 BFGS: 275 09:11:03 -138.768641 0.009338 BFGS: 276 09:11:03 -138.768663 0.008003 BFGS: 277 09:11:04 -138.768673 0.006396 BFGS: 278 09:11:04 -138.768679 0.005906 BFGS: 279 09:11:04 -138.769243 0.006096 BFGS: 280 09:11:05 -138.769809 0.006000 BFGS: 281 09:11:05 -138.770380 0.005915 BFGS: 282 09:11:06 -138.770405 0.007741 BFGS: 283 09:11:06 -138.770422 0.006909 BFGS: 284 09:11:06 -138.769884 0.006248 BFGS: 285 09:11:07 -138.769891 0.003892 BFGS: 286 09:11:07 -138.769894 0.003020 BFGS: 287 09:11:08 -138.770453 0.002519 BFGS: 288 09:11:08 -138.771010 0.002954 BFGS: 289 09:11:09 -138.771015 0.002058 BFGS: 290 09:11:09 -138.771022 0.001753 BFGS: 291 09:11:10 -138.771025 0.001819 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9898 09:58:35 -138.771030 0.000011 BFGS: 9899 09:58:36 -138.771030 0.000011 BFGS: 9900 09:58:36 -138.771030 0.000011 BFGS: 9901 09:58:36 -138.771030 0.000011 BFGS: 9902 09:58:36 -138.771030 0.000011 BFGS: 9903 09:58:36 -138.771030 0.000011 BFGS: 9904 09:58:36 -138.771030 0.000011 BFGS: 9905 09:58:36 -138.771030 0.000011 BFGS: 9906 09:58:36 -138.771030 0.000011 BFGS: 9907 09:58:36 -138.771030 0.000011 BFGS: 9908 09:58:36 -138.771030 0.000011 BFGS: 9909 09:58:37 -138.771030 0.000011 BFGS: 9910 09:58:37 -138.771030 0.000011 BFGS: 9911 09:58:37 -138.771030 0.000011 BFGS: 9912 09:58:37 -138.771030 0.000011 BFGS: 9913 09:58:37 -138.771030 0.000011 BFGS: 9914 09:58:37 -138.771030 0.000011 BFGS: 9915 09:58:37 -138.771030 0.000011 BFGS: 9916 09:58:37 -138.771030 0.000011 BFGS: 9917 09:58:37 -138.771030 0.000011 BFGS: 9918 09:58:37 -138.771030 0.000011 BFGS: 9919 09:58:38 -138.771030 0.000011 BFGS: 9920 09:58:38 -138.771030 0.000011 BFGS: 9921 09:58:38 -138.771030 0.000011 BFGS: 9922 09:58:38 -138.771030 0.000011 BFGS: 9923 09:58:38 -138.771030 0.000011 BFGS: 9924 09:58:38 -138.771030 0.000011 BFGS: 9925 09:58:38 -138.771030 0.000011 BFGS: 9926 09:58:38 -138.771030 0.000011 BFGS: 9927 09:58:38 -138.771030 0.000011 BFGS: 9928 09:58:38 -138.771030 0.000011 BFGS: 9929 09:58:39 -138.771030 0.000011 BFGS: 9930 09:58:39 -138.771030 0.000011 BFGS: 9931 09:58:39 -138.771030 0.000011 BFGS: 9932 09:58:39 -138.771030 0.000011 BFGS: 9933 09:58:39 -138.771030 0.000011 BFGS: 9934 09:58:39 -138.771030 0.000011 BFGS: 9935 09:58:39 -138.771030 0.000011 BFGS: 9936 09:58:39 -138.771030 0.000011 BFGS: 9937 09:58:39 -138.771030 0.000011 BFGS: 9938 09:58:39 -138.771030 0.000011 BFGS: 9939 09:58:40 -138.771030 0.000011 BFGS: 9940 09:58:40 -138.771030 0.000011 BFGS: 9941 09:58:40 -138.771030 0.000011 BFGS: 9942 09:58:40 -138.771030 0.000011 BFGS: 9943 09:58:40 -138.771030 0.000011 BFGS: 9944 09:58:40 -138.771030 0.000011 BFGS: 9945 09:58:40 -138.771030 0.000011 BFGS: 9946 09:58:40 -138.771030 0.000011 BFGS: 9947 09:58:40 -138.771030 0.000011 BFGS: 9948 09:58:40 -138.771030 0.000011 BFGS: 9949 09:58:41 -138.771030 0.000011 BFGS: 9950 09:58:41 -138.771030 0.000011 BFGS: 9951 09:58:41 -138.771030 0.000011 BFGS: 9952 09:58:41 -138.771030 0.000011 BFGS: 9953 09:58:41 -138.771030 0.000011 BFGS: 9954 09:58:41 -138.771030 0.000011 BFGS: 9955 09:58:41 -138.771030 0.000011 BFGS: 9956 09:58:41 -138.771030 0.000011 BFGS: 9957 09:58:41 -138.771030 0.000011 BFGS: 9958 09:58:41 -138.771030 0.000011 BFGS: 9959 09:58:42 -138.771030 0.000011 BFGS: 9960 09:58:42 -138.771030 0.000011 BFGS: 9961 09:58:42 -138.771030 0.000011 BFGS: 9962 09:58:42 -138.771030 0.000011 BFGS: 9963 09:58:42 -138.771030 0.000011 BFGS: 9964 09:58:42 -138.771030 0.000011 BFGS: 9965 09:58:42 -138.771030 0.000011 BFGS: 9966 09:58:42 -138.771030 0.000011 BFGS: 9967 09:58:42 -138.771030 0.000011 BFGS: 9968 09:58:42 -138.771030 0.000011 BFGS: 9969 09:58:43 -138.771030 0.000011 BFGS: 9970 09:58:43 -138.771030 0.000011 BFGS: 9971 09:58:43 -138.771030 0.000011 BFGS: 9972 09:58:43 -138.771030 0.000011 BFGS: 9973 09:58:43 -138.771030 0.000011 BFGS: 9974 09:58:43 -138.771030 0.000011 BFGS: 9975 09:58:43 -138.771030 0.000011 BFGS: 9976 09:58:43 -138.771030 0.000011 BFGS: 9977 09:58:43 -138.771030 0.000011 BFGS: 9978 09:58:43 -138.771030 0.000011 BFGS: 9979 09:58:44 -138.771030 0.000011 BFGS: 9980 09:58:44 -138.771030 0.000011 BFGS: 9981 09:58:44 -138.771030 0.000011 BFGS: 9982 09:58:44 -138.771030 0.000011 BFGS: 9983 09:58:44 -138.771030 0.000011 BFGS: 9984 09:58:44 -138.771030 0.000011 BFGS: 9985 09:58:44 -138.771030 0.000011 BFGS: 9986 09:58:44 -138.771030 0.000011 BFGS: 9987 09:58:44 -138.771030 0.000011 BFGS: 9988 09:58:44 -138.771030 0.000011 BFGS: 9989 09:58:45 -138.771030 0.000011 BFGS: 9990 09:58:45 -138.771030 0.000011 BFGS: 9991 09:58:45 -138.771030 0.000011 BFGS: 9992 09:58:45 -138.771030 0.000011 BFGS: 9993 09:58:45 -138.771030 0.000011 BFGS: 9994 09:58:45 -138.771030 0.000011 BFGS: 9995 09:58:45 -138.771030 0.000011 BFGS: 9996 09:58:45 -138.771030 0.000011 BFGS: 9997 09:58:45 -138.771030 0.000011 BFGS: 9998 09:58:45 -138.771030 0.000011 BFGS: 9999 09:58:46 -138.771030 0.000011 BFGS: 10000 09:58:46 -138.771030 0.000011 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3014237858953336e-05 eV/Angstrom Maximum stress component: 7.226455520382502e-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 = [[1.50616947e-01 9.39902992e-01 9.53373693e-01] [8.49360711e-01 4.39903252e-01 7.96726582e-01] [8.04727425e-02 4.17492046e-01 6.19501596e-01] [9.22163823e-01 8.19344918e-02 6.44412359e-01] [7.13336456e-01 1.75873537e-01 8.13630761e-01] [2.13336177e-01 8.24165381e-01 4.36469211e-01] [4.22163672e-01 9.18104125e-01 6.05687404e-01] [3.49360745e-01 5.60135832e-01 4.53373687e-01] [5.80472866e-01 5.82546661e-01 6.30598528e-01] [3.90306858e-02 2.05666564e-01 1.80827438e-01] [2.52868093e-01 3.26388440e-01 1.25277672e-01] [7.47109493e-01 8.26388351e-01 6.24822131e-01] [4.19504939e-01 8.25466767e-02 1.19501612e-01] [9.60947043e-01 7.05666530e-01 5.69272413e-01] [9.19504702e-01 9.17492285e-01 1.30598108e-01] [7.86641540e-01 3.24165503e-01 3.13630770e-01] [5.77814111e-01 4.18104549e-01 1.44412576e-01] [4.60947163e-01 2.94372366e-01 6.80827720e-01] [2.47109798e-01 1.73650469e-01 6.25277588e-01] [7.78141141e-02 5.81934545e-01 1.05687354e-01] [2.86641630e-01 6.75873351e-01 9.36469221e-01] [5.39030730e-01 7.94372348e-01 6.92724132e-02] [7.52868263e-01 6.73650539e-01 1.24822352e-01] [6.50616940e-01 6.01357522e-02 2.96726747e-01] [9.83619685e-01 4.99690256e-01 7.42530720e-01] [7.93225850e-01 1.52854716e-01 6.01321810e-01] [2.93225625e-01 8.47184129e-01 6.48778115e-01] [4.83619682e-01 5.00348632e-01 5.07569402e-01] [1.46623747e-01 2.82876018e-01 2.92066319e-01] [8.53354004e-01 7.82876139e-01 4.58033538e-01] [5.16358113e-01 3.48541627e-04 2.42530817e-01] [6.46623835e-01 7.17162828e-01 9.58033602e-01] [2.06752014e-01 6.52854715e-01 1.48778047e-01] [3.53354000e-01 2.17162905e-01 7.92066435e-01] [7.06751994e-01 3.47184236e-01 1.01321881e-01] [1.63580899e-02 9.99690309e-01 7.56934669e-03]] cellpar = Cell([[6.599127464189059, -5.799662092800861e-05, -0.0002799650113714782], [6.813495981919023e-05, 7.35938826708277, -0.00018613610681055445], [0.00016780643637246962, 0.00010172403649836313, 3.9630828601071326]]) forces = [[ 2.07056391e-06 -6.02806009e-07 -3.39716719e-07] [ 2.23721249e-07 -9.46521853e-07 -4.28539666e-07] [-2.25416620e-06 2.71131999e-06 2.02795817e-06] [ 9.46079643e-07 1.70645210e-07 1.09271639e-06] [ 1.61583251e-06 -4.50698423e-08 -2.38797067e-07] [-1.84967298e-06 -2.48930856e-07 -2.41950460e-07] [-3.73661612e-06 -3.39311918e-08 3.35060406e-08] [-5.49928849e-06 3.89002548e-07 -1.33373553e-06] [-3.50626816e-06 -1.77463782e-06 -2.10094378e-06] [ 1.57196253e-06 1.15672789e-09 -8.91500754e-07] [-1.95508833e-07 1.28208771e-06 -7.66473427e-07] [ 1.30282652e-06 1.23967075e-06 6.64179530e-07] [ 2.01716409e-07 -2.49151035e-06 1.88258161e-06] [ 2.98817676e-06 -4.79100244e-07 1.38912085e-06] [ 5.89299501e-06 2.02675577e-06 -1.36171620e-06] [ 2.36473188e-06 -5.24430104e-07 1.47384900e-07] [ 1.24821126e-07 -1.53623713e-06 3.72040219e-07] [-2.62959324e-06 -2.06579009e-07 -1.29956847e-06] [-3.99291478e-06 -1.55381542e-06 -1.11942594e-06] [ 6.13968551e-07 -4.22501989e-07 -5.55912763e-07] [-2.99835753e-06 4.93672938e-07 9.15439503e-07] [ 1.07627221e-09 6.65082420e-07 6.91821459e-07] [ 3.75896026e-06 -1.84158238e-06 7.42786328e-07] [ 3.95577360e-06 8.43032642e-07 1.03215820e-06] [ 5.73440274e-06 -1.84718818e-06 -4.42937296e-06] [-2.47871843e-06 2.03866625e-07 2.01578424e-06] [ 9.57292452e-06 1.16168785e-06 -1.91063388e-06] [ 1.30142379e-05 1.54182478e-06 4.01706083e-06] [-9.34035144e-07 1.43922306e-06 3.87318106e-06] [-2.49217438e-06 1.28801347e-06 -3.46182776e-06] [-7.51658617e-06 2.61101874e-06 -4.76840299e-06] [-6.02200823e-06 -3.86538015e-07 -3.46515405e-06] [ 5.81302470e-07 3.26657774e-07 -9.31546371e-07] [ 7.99250446e-06 -1.81030273e-06 3.17938459e-06] [-7.52894019e-06 3.47205712e-07 2.00073813e-06] [-1.08937294e-05 -1.99024157e-06 3.56737675e-06]] stress = [-3.02447783e-08 1.04314392e-08 2.78622166e-08 6.93174206e-08 -3.26850984e-08 7.22645552e-08] energy per atom = -3.8190569743342135 =============================================== 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_oP36_19_6a_3a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.