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_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_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 22:21:20 -135.230567 0.651625 BFGS: 1 22:21:21 -135.295795 0.290097 BFGS: 2 22:21:22 -135.333490 0.204152 BFGS: 3 22:21:23 -135.341191 0.126594 BFGS: 4 22:21:24 -135.347060 0.114819 BFGS: 5 22:21:24 -135.353972 0.148723 BFGS: 6 22:21:25 -135.364009 0.177556 BFGS: 7 22:21:26 -135.372209 0.143391 BFGS: 8 22:21:27 -135.377331 0.089106 BFGS: 9 22:21:28 -135.380967 0.104484 BFGS: 10 22:21:29 -135.387492 0.145554 BFGS: 11 22:21:30 -135.399377 0.227329 BFGS: 12 22:21:31 -135.413939 0.250831 BFGS: 13 22:21:32 -135.425269 0.173539 BFGS: 14 22:21:32 -135.431788 0.130994 BFGS: 15 22:21:33 -135.437417 0.138477 BFGS: 16 22:21:35 -135.442216 0.158574 BFGS: 17 22:21:36 -135.449397 0.142134 BFGS: 18 22:21:38 -135.455375 0.115875 BFGS: 19 22:21:41 -135.460159 0.083585 BFGS: 20 22:21:43 -135.464179 0.103067 BFGS: 21 22:21:44 -135.468930 0.119370 BFGS: 22 22:21:45 -135.474421 0.116104 BFGS: 23 22:21:47 -135.480771 0.141574 BFGS: 24 22:21:50 -135.487824 0.129470 BFGS: 25 22:21:53 -135.494715 0.128988 BFGS: 26 22:21:54 -135.499749 0.122152 BFGS: 27 22:21:56 -135.503156 0.104229 BFGS: 28 22:21:58 -135.506795 0.095597 BFGS: 29 22:21:59 -135.511346 0.105353 BFGS: 30 22:22:00 -135.515273 0.079767 BFGS: 31 22:22:01 -135.517343 0.061664 BFGS: 32 22:22:02 -135.518495 0.058933 BFGS: 33 22:22:04 -135.520212 0.081430 BFGS: 34 22:22:06 -135.523370 0.113288 BFGS: 35 22:22:08 -135.528876 0.137857 BFGS: 36 22:22:10 -135.533765 0.153532 BFGS: 37 22:22:12 -135.538316 0.147001 BFGS: 38 22:22:14 -135.542205 0.128556 BFGS: 39 22:22:15 -135.545291 0.102630 BFGS: 40 22:22:17 -135.547636 0.066877 BFGS: 41 22:22:18 -135.548886 0.052658 BFGS: 42 22:22:19 -135.549904 0.037842 BFGS: 43 22:22:20 -135.550384 0.037261 BFGS: 44 22:22:21 -135.550987 0.054309 BFGS: 45 22:22:22 -135.552011 0.069493 BFGS: 46 22:22:23 -135.553613 0.075517 BFGS: 47 22:22:24 -135.555313 0.067134 BFGS: 48 22:22:26 -135.556468 0.053931 BFGS: 49 22:22:27 -135.557105 0.046946 BFGS: 50 22:22:29 -135.557731 0.042351 BFGS: 51 22:22:31 -135.558493 0.042725 BFGS: 52 22:22:32 -135.559056 0.033419 BFGS: 53 22:22:33 -135.559341 0.027016 BFGS: 54 22:22:34 -135.559538 0.026905 BFGS: 55 22:22:35 -135.559806 0.029757 BFGS: 56 22:22:37 -135.560228 0.038820 BFGS: 57 22:22:39 -135.560809 0.048327 BFGS: 58 22:22:42 -135.561458 0.062031 BFGS: 59 22:22:44 -135.562074 0.065235 BFGS: 60 22:22:46 -135.562649 0.054099 BFGS: 61 22:22:49 -135.563203 0.043192 BFGS: 62 22:22:52 -135.563652 0.038138 BFGS: 63 22:22:55 -135.563962 0.027667 BFGS: 64 22:22:57 -135.564195 0.028609 BFGS: 65 22:22:59 -135.564409 0.024366 BFGS: 66 22:23:01 -135.564648 0.035734 BFGS: 67 22:23:04 -135.564920 0.037157 BFGS: 68 22:23:06 -135.565164 0.026300 BFGS: 69 22:23:09 -135.565322 0.017502 BFGS: 70 22:23:10 -135.565426 0.021594 BFGS: 71 22:23:12 -135.565543 0.024636 BFGS: 72 22:23:13 -135.565727 0.030369 BFGS: 73 22:23:14 -135.565973 0.028073 BFGS: 74 22:23:16 -135.566178 0.021568 BFGS: 75 22:23:17 -135.566267 0.011572 BFGS: 76 22:23:19 -135.566296 0.008379 BFGS: 77 22:23:20 -135.566318 0.007519 BFGS: 78 22:23:21 -135.566350 0.009444 BFGS: 79 22:23:22 -135.566386 0.014339 BFGS: 80 22:23:23 -135.566424 0.015004 BFGS: 81 22:23:24 -135.566458 0.011365 BFGS: 82 22:23:26 -135.566487 0.012046 BFGS: 83 22:23:28 -135.566509 0.009172 BFGS: 84 22:23:29 -135.566527 0.008704 BFGS: 85 22:23:31 -135.566542 0.008244 BFGS: 86 22:23:33 -135.566557 0.005741 BFGS: 87 22:23:33 -135.566571 0.006557 BFGS: 88 22:23:33 -135.566585 0.008021 BFGS: 89 22:23:34 -135.566601 0.010687 BFGS: 90 22:23:35 -135.566626 0.011657 BFGS: 91 22:23:36 -135.566663 0.010305 BFGS: 92 22:23:37 -135.566704 0.010826 BFGS: 93 22:23:38 -135.566735 0.009773 BFGS: 94 22:23:39 -135.566758 0.008122 BFGS: 95 22:23:40 -135.566780 0.008064 BFGS: 96 22:23:41 -135.566805 0.008558 BFGS: 97 22:23:41 -135.566828 0.008115 BFGS: 98 22:23:42 -135.566845 0.010242 BFGS: 99 22:23:43 -135.566859 0.011127 BFGS: 100 22:23:44 -135.566879 0.010346 BFGS: 101 22:23:45 -135.566906 0.009827 BFGS: 102 22:23:46 -135.566934 0.009586 BFGS: 103 22:23:48 -135.566955 0.008346 BFGS: 104 22:23:49 -135.566971 0.007288 BFGS: 105 22:23:51 -135.566990 0.007547 BFGS: 106 22:23:52 -135.567015 0.011763 BFGS: 107 22:23:54 -135.567044 0.013838 BFGS: 108 22:23:55 -135.567070 0.011143 BFGS: 109 22:23:56 -135.567089 0.007101 BFGS: 110 22:23:58 -135.567103 0.006324 BFGS: 111 22:24:00 -135.567122 0.009750 BFGS: 112 22:24:02 -135.567152 0.012579 BFGS: 113 22:24:09 -135.567197 0.013817 BFGS: 114 22:24:10 -135.567246 0.010586 BFGS: 115 22:24:12 -135.567279 0.010115 BFGS: 116 22:24:14 -135.567296 0.008709 BFGS: 117 22:24:15 -135.567311 0.007116 BFGS: 118 22:24:17 -135.567334 0.008571 BFGS: 119 22:24:18 -135.567367 0.009153 BFGS: 120 22:24:19 -135.567400 0.008748 BFGS: 121 22:24:21 -135.567424 0.010503 BFGS: 122 22:24:23 -135.567446 0.010862 BFGS: 123 22:24:24 -135.567481 0.010330 BFGS: 124 22:24:26 -135.567544 0.013190 BFGS: 125 22:24:28 -135.567633 0.014953 BFGS: 126 22:24:29 -135.567709 0.015439 BFGS: 127 22:24:30 -135.567745 0.012325 BFGS: 128 22:24:32 -135.567761 0.008852 BFGS: 129 22:24:34 -135.567774 0.006024 BFGS: 130 22:24:35 -135.567789 0.008824 BFGS: 131 22:24:37 -135.567803 0.009005 BFGS: 132 22:24:39 -135.567815 0.007658 BFGS: 133 22:24:50 -135.567830 0.009183 BFGS: 134 22:24:52 -135.567852 0.010110 BFGS: 135 22:24:54 -135.567886 0.015705 BFGS: 136 22:24:55 -135.567932 0.021012 BFGS: 137 22:24:56 -135.567984 0.019862 BFGS: 138 22:24:57 -135.568037 0.015935 BFGS: 139 22:24:58 -135.568082 0.013757 BFGS: 140 22:25:00 -135.568113 0.009213 BFGS: 141 22:25:01 -135.568135 0.010123 BFGS: 142 22:25:02 -135.568156 0.007853 BFGS: 143 22:25:04 -135.568178 0.008219 BFGS: 144 22:25:06 -135.568203 0.011913 BFGS: 145 22:25:07 -135.568230 0.014280 BFGS: 146 22:25:08 -135.568262 0.014433 BFGS: 147 22:25:08 -135.568304 0.011956 BFGS: 148 22:25:10 -135.568347 0.008574 BFGS: 149 22:25:11 -135.568372 0.004995 BFGS: 150 22:25:12 -135.568381 0.003414 BFGS: 151 22:25:12 -135.568385 0.003774 BFGS: 152 22:25:13 -135.568391 0.003844 BFGS: 153 22:25:15 -135.568399 0.004439 BFGS: 154 22:25:16 -135.568406 0.003506 BFGS: 155 22:25:17 -135.568410 0.002939 BFGS: 156 22:25:17 -135.568411 0.002729 BFGS: 157 22:25:18 -135.568412 0.002131 BFGS: 158 22:25:20 -135.568414 0.002160 BFGS: 159 22:25:21 -135.568416 0.002165 BFGS: 160 22:25:22 -135.568418 0.001358 BFGS: 161 22:25:23 -135.568418 0.001294 BFGS: 162 22:25:24 -135.568419 0.001064 BFGS: 163 22:25:26 -135.568419 0.001138 BFGS: 164 22:25:26 -135.568420 0.001687 BFGS: 165 22:25:27 -135.568420 0.001839 BFGS: 166 22:25:28 -135.568421 0.001296 BFGS: 167 22:25:29 -135.568421 0.001071 BFGS: 168 22:25:30 -135.568422 0.000989 BFGS: 169 22:25:31 -135.568422 0.001393 BFGS: 170 22:25:32 -135.568423 0.001773 BFGS: 171 22:25:33 -135.568424 0.001857 BFGS: 172 22:25:34 -135.568425 0.001483 BFGS: 173 22:25:35 -135.568425 0.001144 BFGS: 174 22:25:36 -135.568426 0.001108 BFGS: 175 22:25:38 -135.568426 0.001383 BFGS: 176 22:25:39 -135.568427 0.001890 BFGS: 177 22:25:40 -135.568428 0.002131 BFGS: 178 22:25:41 -135.568430 0.001637 BFGS: 179 22:25:42 -135.568431 0.000963 BFGS: 180 22:25:43 -135.568431 0.000784 BFGS: 181 22:25:43 -135.568431 0.000911 BFGS: 182 22:25:44 -135.568432 0.001076 BFGS: 183 22:25:45 -135.568432 0.001165 BFGS: 184 22:25:46 -135.568434 0.001348 BFGS: 185 22:25:47 -135.568435 0.002053 BFGS: 186 22:25:48 -135.568436 0.002208 BFGS: 187 22:25:49 -135.568436 0.001978 BFGS: 188 22:25:50 -135.568437 0.001405 BFGS: 189 22:25:52 -135.568437 0.001013 BFGS: 190 22:25:53 -135.568438 0.000696 BFGS: 191 22:25:54 -135.568438 0.000433 BFGS: 192 22:25:55 -135.568438 0.000424 BFGS: 193 22:25:56 -135.568438 0.000420 BFGS: 194 22:25:57 -135.568438 0.000540 BFGS: 195 22:25:58 -135.568439 0.000847 BFGS: 196 22:25:59 -135.568439 0.000966 BFGS: 197 22:26:00 -135.568439 0.000787 BFGS: 198 22:26:01 -135.568439 0.000606 BFGS: 199 22:26:01 -135.568439 0.000606 BFGS: 200 22:26:03 -135.568439 0.000661 BFGS: 201 22:26:04 -135.568440 0.000639 BFGS: 202 22:26:06 -135.568440 0.000939 BFGS: 203 22:26:07 -135.568440 0.001203 BFGS: 204 22:26:09 -135.568440 0.001174 BFGS: 205 22:26:10 -135.568440 0.001205 BFGS: 206 22:26:11 -135.568441 0.001323 BFGS: 207 22:26:12 -135.568441 0.001328 BFGS: 208 22:26:13 -135.568441 0.001365 BFGS: 209 22:26:14 -135.568441 0.001877 BFGS: 210 22:26:15 -135.568442 0.001942 BFGS: 211 22:26:16 -135.568443 0.001377 BFGS: 212 22:26:17 -135.568443 0.000825 BFGS: 213 22:26:18 -135.568443 0.000557 BFGS: 214 22:26:20 -135.568443 0.000666 BFGS: 215 22:26:23 -135.568443 0.000837 BFGS: 216 22:26:25 -135.568443 0.001010 BFGS: 217 22:26:26 -135.568444 0.001080 BFGS: 218 22:26:27 -135.568444 0.000968 BFGS: 219 22:26:28 -135.568444 0.000599 BFGS: 220 22:26:29 -135.568444 0.000534 BFGS: 221 22:26:31 -135.568444 0.000553 BFGS: 222 22:26:31 -135.568445 0.000672 BFGS: 223 22:26:32 -135.568445 0.000923 BFGS: 224 22:26:33 -135.568446 0.001158 BFGS: 225 22:26:34 -135.568446 0.001092 BFGS: 226 22:26:35 -135.568447 0.000656 BFGS: 227 22:26:35 -135.568447 0.000444 BFGS: 228 22:26:36 -135.568447 0.000474 BFGS: 229 22:26:37 -135.568447 0.000474 BFGS: 230 22:26:38 -135.568447 0.000464 BFGS: 231 22:26:38 -135.568447 0.000478 BFGS: 232 22:26:40 -135.568448 0.000597 BFGS: 233 22:26:41 -135.568448 0.000608 BFGS: 234 22:26:43 -135.568449 0.000514 BFGS: 235 22:26:45 -135.568449 0.000480 BFGS: 236 22:26:46 -135.568449 0.000468 BFGS: 237 22:26:48 -135.568449 0.000473 BFGS: 238 22:26:49 -135.568449 0.000475 BFGS: 239 22:26:50 -135.568450 0.000717 BFGS: 240 22:26:51 -135.568450 0.000786 BFGS: 241 22:26:53 -135.568451 0.000571 BFGS: 242 22:26:54 -135.568451 0.000333 BFGS: 243 22:26:55 -135.568451 0.000270 BFGS: 244 22:26:56 -135.568451 0.000338 BFGS: 245 22:26:57 -135.568451 0.000642 BFGS: 246 22:26:58 -135.568451 0.001026 BFGS: 247 22:26:59 -135.568451 0.001288 BFGS: 248 22:26:59 -135.568452 0.001075 BFGS: 249 22:27:00 -135.568452 0.000512 BFGS: 250 22:27:01 -135.568452 0.000482 BFGS: 251 22:27:02 -135.568452 0.000530 BFGS: 252 22:27:03 -135.568452 0.000734 BFGS: 253 22:27:04 -135.568452 0.001119 BFGS: 254 22:27:05 -135.568453 0.001337 BFGS: 255 22:27:05 -135.568453 0.001094 BFGS: 256 22:27:06 -135.568454 0.000511 BFGS: 257 22:27:07 -135.568454 0.000232 BFGS: 258 22:27:08 -135.568454 0.000220 BFGS: 259 22:27:08 -135.568454 0.000211 BFGS: 260 22:27:09 -135.568454 0.000200 BFGS: 261 22:27:10 -135.568454 0.000227 BFGS: 262 22:27:12 -135.568454 0.000229 BFGS: 263 22:27:13 -135.568454 0.000200 BFGS: 264 22:27:14 -135.568454 0.000155 BFGS: 265 22:27:15 -135.568454 0.000139 BFGS: 266 22:27:17 -135.568454 0.000126 BFGS: 267 22:27:18 -135.568454 0.000120 BFGS: 268 22:27:19 -135.568454 0.000121 BFGS: 269 22:27:19 -135.568454 0.000133 BFGS: 270 22:27:20 -135.568454 0.000099 BFGS: 271 22:27:20 -135.568454 0.000085 BFGS: 272 22:27:21 -135.568454 0.000077 BFGS: 273 22:27:21 -135.568454 0.000069 BFGS: 274 22:27:22 -135.568454 0.000067 BFGS: 275 22:27:22 -135.568454 0.000107 BFGS: 276 22:27:23 -135.568454 0.000123 BFGS: 277 22:27:24 -135.568454 0.000086 BFGS: 278 22:27:26 -135.568454 0.000039 BFGS: 279 22:27:27 -135.568454 0.000022 BFGS: 280 22:27:28 -135.568454 0.000022 BFGS: 281 22:27:29 -135.568454 0.000035 BFGS: 282 22:27:30 -135.568454 0.000048 BFGS: 283 22:27:31 -135.568454 0.000055 BFGS: 284 22:27:32 -135.568454 0.000051 BFGS: 285 22:27:33 -135.568454 0.000027 BFGS: 286 22:27:33 -135.568454 0.000012 BFGS: 287 22:27:33 -135.568454 0.000010 BFGS: 288 22:27:34 -135.568454 0.000010 BFGS: 289 22:27:35 -135.568454 0.000011 BFGS: 290 22:27:36 -135.568454 0.000012 BFGS: 291 22:27:37 -135.568454 0.000014 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0.000024 BFGS: 9801 00:53:39 -135.568454 0.000024 BFGS: 9802 00:53:40 -135.568454 0.000024 BFGS: 9803 00:53:40 -135.568454 0.000024 BFGS: 9804 00:53:41 -135.568454 0.000024 BFGS: 9805 00:53:42 -135.568454 0.000024 BFGS: 9806 00:53:42 -135.568454 0.000024 BFGS: 9807 00:53:43 -135.568454 0.000024 BFGS: 9808 00:53:44 -135.568454 0.000024 BFGS: 9809 00:53:45 -135.568454 0.000024 BFGS: 9810 00:53:45 -135.568454 0.000024 BFGS: 9811 00:53:46 -135.568454 0.000024 BFGS: 9812 00:53:47 -135.568454 0.000024 BFGS: 9813 00:53:47 -135.568454 0.000024 BFGS: 9814 00:53:49 -135.568454 0.000024 BFGS: 9815 00:53:49 -135.568454 0.000024 BFGS: 9816 00:53:49 -135.568454 0.000024 BFGS: 9817 00:53:50 -135.568454 0.000024 BFGS: 9818 00:53:51 -135.568454 0.000024 BFGS: 9819 00:53:52 -135.568454 0.000024 BFGS: 9820 00:53:53 -135.568454 0.000024 BFGS: 9821 00:53:55 -135.568454 0.000024 BFGS: 9822 00:53:56 -135.568454 0.000024 BFGS: 9823 00:53:57 -135.568454 0.000024 BFGS: 9824 00:53:58 -135.568454 0.000024 BFGS: 9825 00:53:58 -135.568454 0.000024 BFGS: 9826 00:53:59 -135.568454 0.000024 BFGS: 9827 00:53:59 -135.568454 0.000024 BFGS: 9828 00:54:00 -135.568454 0.000024 BFGS: 9829 00:54:00 -135.568454 0.000024 BFGS: 9830 00:54:01 -135.568454 0.000024 BFGS: 9831 00:54:02 -135.568454 0.000024 BFGS: 9832 00:54:02 -135.568454 0.000024 BFGS: 9833 00:54:03 -135.568454 0.000024 BFGS: 9834 00:54:04 -135.568454 0.000024 BFGS: 9835 00:54:05 -135.568454 0.000024 BFGS: 9836 00:54:05 -135.568454 0.000024 BFGS: 9837 00:54:06 -135.568454 0.000024 BFGS: 9838 00:54:07 -135.568454 0.000024 BFGS: 9839 00:54:07 -135.568454 0.000024 BFGS: 9840 00:54:08 -135.568454 0.000024 BFGS: 9841 00:54:09 -135.568454 0.000024 BFGS: 9842 00:54:09 -135.568454 0.000024 BFGS: 9843 00:54:10 -135.568454 0.000024 BFGS: 9844 00:54:11 -135.568454 0.000024 BFGS: 9845 00:54:12 -135.568454 0.000024 BFGS: 9846 00:54:13 -135.568454 0.000024 BFGS: 9847 00:54:15 -135.568454 0.000024 BFGS: 9848 00:54:16 -135.568454 0.000024 BFGS: 9849 00:54:17 -135.568454 0.000024 BFGS: 9850 00:54:17 -135.568454 0.000024 BFGS: 9851 00:54:18 -135.568454 0.000024 BFGS: 9852 00:54:18 -135.568454 0.000024 BFGS: 9853 00:54:19 -135.568454 0.000024 BFGS: 9854 00:54:19 -135.568454 0.000024 BFGS: 9855 00:54:20 -135.568454 0.000024 BFGS: 9856 00:54:21 -135.568454 0.000024 BFGS: 9857 00:54:21 -135.568454 0.000024 BFGS: 9858 00:54:22 -135.568454 0.000024 BFGS: 9859 00:54:22 -135.568454 0.000024 BFGS: 9860 00:54:23 -135.568454 0.000024 BFGS: 9861 00:54:24 -135.568454 0.000024 BFGS: 9862 00:54:25 -135.568454 0.000024 BFGS: 9863 00:54:25 -135.568454 0.000024 BFGS: 9864 00:54:26 -135.568454 0.000024 BFGS: 9865 00:54:27 -135.568454 0.000024 BFGS: 9866 00:54:27 -135.568454 0.000024 BFGS: 9867 00:54:28 -135.568454 0.000024 BFGS: 9868 00:54:29 -135.568454 0.000024 BFGS: 9869 00:54:30 -135.568454 0.000024 BFGS: 9870 00:54:31 -135.568454 0.000024 BFGS: 9871 00:54:32 -135.568454 0.000024 BFGS: 9872 00:54:32 -135.568454 0.000024 BFGS: 9873 00:54:33 -135.568454 0.000024 BFGS: 9874 00:54:34 -135.568454 0.000024 BFGS: 9875 00:54:35 -135.568454 0.000024 BFGS: 9876 00:54:35 -135.568454 0.000024 BFGS: 9877 00:54:36 -135.568454 0.000024 BFGS: 9878 00:54:36 -135.568454 0.000024 BFGS: 9879 00:54:37 -135.568454 0.000024 BFGS: 9880 00:54:38 -135.568454 0.000024 BFGS: 9881 00:54:38 -135.568454 0.000024 BFGS: 9882 00:54:39 -135.568454 0.000024 BFGS: 9883 00:54:40 -135.568454 0.000024 BFGS: 9884 00:54:42 -135.568454 0.000024 BFGS: 9885 00:54:42 -135.568454 0.000024 BFGS: 9886 00:54:43 -135.568454 0.000024 BFGS: 9887 00:54:44 -135.568454 0.000024 BFGS: 9888 00:54:44 -135.568454 0.000024 BFGS: 9889 00:54:44 -135.568454 0.000024 BFGS: 9890 00:54:45 -135.568454 0.000024 BFGS: 9891 00:54:47 -135.568454 0.000024 BFGS: 9892 00:54:48 -135.568454 0.000024 BFGS: 9893 00:54:48 -135.568454 0.000024 BFGS: 9894 00:54:49 -135.568454 0.000024 BFGS: 9895 00:54:49 -135.568454 0.000024 BFGS: 9896 00:54:50 -135.568454 0.000024 BFGS: 9897 00:54:51 -135.568454 0.000024 BFGS: 9898 00:54:52 -135.568454 0.000024 BFGS: 9899 00:54:53 -135.568454 0.000024 BFGS: 9900 00:54:54 -135.568454 0.000024 BFGS: 9901 00:54:56 -135.568454 0.000024 BFGS: 9902 00:54:57 -135.568454 0.000024 BFGS: 9903 00:54:58 -135.568454 0.000024 BFGS: 9904 00:54:59 -135.568454 0.000024 BFGS: 9905 00:55:00 -135.568454 0.000024 BFGS: 9906 00:55:01 -135.568454 0.000024 BFGS: 9907 00:55:01 -135.568454 0.000024 BFGS: 9908 00:55:02 -135.568454 0.000024 BFGS: 9909 00:55:02 -135.568454 0.000024 BFGS: 9910 00:55:03 -135.568454 0.000024 BFGS: 9911 00:55:04 -135.568454 0.000024 BFGS: 9912 00:55:05 -135.568454 0.000024 BFGS: 9913 00:55:06 -135.568454 0.000024 BFGS: 9914 00:55:07 -135.568454 0.000024 BFGS: 9915 00:55:07 -135.568454 0.000024 BFGS: 9916 00:55:09 -135.568454 0.000024 BFGS: 9917 00:55:10 -135.568454 0.000024 BFGS: 9918 00:55:10 -135.568454 0.000024 BFGS: 9919 00:55:11 -135.568454 0.000024 BFGS: 9920 00:55:12 -135.568454 0.000024 BFGS: 9921 00:55:13 -135.568454 0.000024 BFGS: 9922 00:55:13 -135.568454 0.000024 BFGS: 9923 00:55:14 -135.568454 0.000024 BFGS: 9924 00:55:14 -135.568454 0.000024 BFGS: 9925 00:55:15 -135.568454 0.000024 BFGS: 9926 00:55:15 -135.568454 0.000024 BFGS: 9927 00:55:16 -135.568454 0.000024 BFGS: 9928 00:55:16 -135.568454 0.000024 BFGS: 9929 00:55:17 -135.568454 0.000024 BFGS: 9930 00:55:17 -135.568454 0.000024 BFGS: 9931 00:55:18 -135.568454 0.000024 BFGS: 9932 00:55:19 -135.568454 0.000024 BFGS: 9933 00:55:20 -135.568454 0.000024 BFGS: 9934 00:55:20 -135.568454 0.000024 BFGS: 9935 00:55:21 -135.568454 0.000024 BFGS: 9936 00:55:22 -135.568454 0.000024 BFGS: 9937 00:55:23 -135.568454 0.000024 BFGS: 9938 00:55:23 -135.568454 0.000024 BFGS: 9939 00:55:24 -135.568454 0.000024 BFGS: 9940 00:55:24 -135.568454 0.000024 BFGS: 9941 00:55:25 -135.568454 0.000024 BFGS: 9942 00:55:25 -135.568454 0.000024 BFGS: 9943 00:55:26 -135.568454 0.000024 BFGS: 9944 00:55:27 -135.568454 0.000024 BFGS: 9945 00:55:27 -135.568454 0.000024 BFGS: 9946 00:55:28 -135.568454 0.000024 BFGS: 9947 00:55:28 -135.568454 0.000024 BFGS: 9948 00:55:29 -135.568454 0.000024 BFGS: 9949 00:55:29 -135.568454 0.000024 BFGS: 9950 00:55:30 -135.568454 0.000024 BFGS: 9951 00:55:31 -135.568454 0.000024 BFGS: 9952 00:55:32 -135.568454 0.000024 BFGS: 9953 00:55:33 -135.568454 0.000024 BFGS: 9954 00:55:33 -135.568454 0.000024 BFGS: 9955 00:55:34 -135.568454 0.000024 BFGS: 9956 00:55:34 -135.568454 0.000024 BFGS: 9957 00:55:35 -135.568454 0.000024 BFGS: 9958 00:55:36 -135.568454 0.000024 BFGS: 9959 00:55:37 -135.568454 0.000024 BFGS: 9960 00:55:38 -135.568454 0.000024 BFGS: 9961 00:55:39 -135.568454 0.000024 BFGS: 9962 00:55:40 -135.568454 0.000024 BFGS: 9963 00:55:40 -135.568454 0.000024 BFGS: 9964 00:55:41 -135.568454 0.000024 BFGS: 9965 00:55:41 -135.568454 0.000024 BFGS: 9966 00:55:42 -135.568454 0.000024 BFGS: 9967 00:55:42 -135.568454 0.000024 BFGS: 9968 00:55:43 -135.568454 0.000024 BFGS: 9969 00:55:44 -135.568454 0.000024 BFGS: 9970 00:55:45 -135.568454 0.000024 BFGS: 9971 00:55:46 -135.568454 0.000024 BFGS: 9972 00:55:47 -135.568454 0.000024 BFGS: 9973 00:55:47 -135.568454 0.000024 BFGS: 9974 00:55:48 -135.568454 0.000024 BFGS: 9975 00:55:48 -135.568454 0.000024 BFGS: 9976 00:55:49 -135.568454 0.000024 BFGS: 9977 00:55:50 -135.568454 0.000024 BFGS: 9978 00:55:51 -135.568454 0.000024 BFGS: 9979 00:55:52 -135.568454 0.000024 BFGS: 9980 00:55:53 -135.568454 0.000024 BFGS: 9981 00:55:54 -135.568454 0.000024 BFGS: 9982 00:55:55 -135.568454 0.000024 BFGS: 9983 00:55:56 -135.568454 0.000024 BFGS: 9984 00:55:57 -135.568454 0.000024 BFGS: 9985 00:55:58 -135.568454 0.000024 BFGS: 9986 00:55:59 -135.568454 0.000024 BFGS: 9987 00:56:00 -135.568454 0.000024 BFGS: 9988 00:56:00 -135.568454 0.000024 BFGS: 9989 00:56:00 -135.568454 0.000024 BFGS: 9990 00:56:01 -135.568454 0.000024 BFGS: 9991 00:56:02 -135.568454 0.000024 BFGS: 9992 00:56:03 -135.568454 0.000024 BFGS: 9993 00:56:04 -135.568454 0.000024 BFGS: 9994 00:56:05 -135.568454 0.000024 BFGS: 9995 00:56:06 -135.568454 0.000024 BFGS: 9996 00:56:06 -135.568454 0.000024 BFGS: 9997 00:56:07 -135.568454 0.000024 BFGS: 9998 00:56:07 -135.568454 0.000024 BFGS: 9999 00:56:07 -135.568454 0.000024 BFGS: 10000 00:56:08 -135.568454 0.000024 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0261780138589134e-05 eV/Angstrom Maximum stress component: 3.1731576461961617e-07 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 = [[0.07405362 0.95054145 0.85902316] [0.9259343 0.45054285 0.89103942] [0.04459743 0.42135427 0.61572855] [0.84221879 0.09115291 0.74721666] [0.72627748 0.22744147 0.85194925] [0.22627804 0.77260934 0.39811814] [0.34222044 0.90889861 0.50285134] [0.42593565 0.5495069 0.35902083] [0.54459835 0.57869466 0.63433331] [0.09161842 0.15803855 0.25373596] [0.22712899 0.27449828 0.15115416] [0.77285859 0.77449665 0.59891225] [0.4553905 0.07869734 0.1157356 ] [0.90836911 0.65803784 0.49633241] [0.9553899 0.92135176 0.1343341 ] [0.77371223 0.27260927 0.35194825] [0.65777028 0.40889715 0.24721324] [0.40836865 0.3420098 0.75373354] [0.27285728 0.2255508 0.65115474] [0.15777063 0.59115398 0.00285318] [0.27371317 0.72744293 0.89811854] [0.59161955 0.84200965 0.99633025] [0.72712823 0.72554962 0.09891219] [0.57405395 0.04950875 0.39104625] [0.00181733 0.5042822 0.75286005] [0.74668744 0.14681354 0.67466746] [0.24668836 0.85323741 0.57540037] [0.50181718 0.49576704 0.49720148] [0.14650981 0.25337269 0.32767654] [0.85347711 0.75337141 0.42238962] [0.49817258 0.995769 0.25286491] [0.64650989 0.74667563 0.92238972] [0.25330217 0.64681475 0.07540214] [0.35347653 0.24667587 0.82767646] [0.75330213 0.35323722 0.17466511] [0.99817141 0.00428024 0.99720298]] cellpar = Cell([[8.538701785407076, -0.00017644491971982262, -0.0004519004998794335], [0.00012759340743768684, 8.540966337141732, 0.0005372816892809225], [0.00021806875549158436, -0.00023399373906728683, 4.054918129039069]]) forces = [[-1.00464868e-05 5.19752187e-06 8.46896781e-06] [-6.03885934e-06 -7.54588559e-07 1.39363236e-05] [ 4.21709520e-06 6.61907625e-06 2.67563538e-07] [ 4.52569522e-06 -6.87825285e-06 3.95000438e-07] [ 1.87259689e-06 -4.18389739e-06 -5.23947875e-07] [ 2.52961358e-06 1.03087140e-05 1.57753414e-05] [-3.45062965e-06 -7.23644828e-06 1.83745828e-06] [ 9.07818104e-06 -1.97064694e-06 1.22282828e-05] [-2.60279172e-06 1.00616210e-05 -2.58353228e-06] [-1.01684066e-05 -1.62781576e-05 -5.88099213e-06] [-1.50984984e-06 7.73975976e-07 1.63175575e-06] [-5.38182362e-06 1.89390739e-06 3.38361174e-06] [-2.06533044e-06 -1.19326663e-05 -3.72323271e-06] [-7.57382061e-06 9.51207790e-06 -2.54136933e-06] [ 1.41615003e-06 -4.70489105e-06 -3.95677636e-06] [ 6.51258910e-06 -8.81142600e-06 8.75387480e-06] [ 9.28683868e-06 1.30758179e-06 -5.46486085e-06] [ 4.49958196e-06 -2.57743711e-06 5.39801317e-06] [-4.32293274e-06 -9.20930522e-06 2.50223362e-06] [-4.68769482e-07 4.72204651e-06 -2.40305827e-06] [-4.28300660e-06 -3.15533537e-06 1.49320760e-06] [ 8.62682289e-06 1.92514478e-07 7.57484584e-06] [ 5.62128338e-06 9.10124287e-06 1.42015581e-05] [ 5.96209227e-06 -5.90102877e-06 7.68214541e-06] [ 6.31943860e-06 -8.34315462e-06 1.04360002e-06] [-2.57360106e-06 1.98750002e-05 -4.16579924e-06] [-1.07215877e-05 6.54991446e-06 -9.90302701e-06] [-1.88004425e-05 -4.32128117e-07 -1.25429269e-05] [ 1.04729590e-05 1.43304988e-05 1.87407185e-07] [ 1.62021824e-05 -8.58130634e-06 -3.25891103e-06] [-5.81920256e-06 9.66732521e-06 -2.08678416e-06] [-1.21491219e-05 -7.76191942e-06 -1.17812884e-05] [ 1.06348502e-05 -1.48485024e-05 -3.64978946e-06] [ 2.21995021e-06 1.59295842e-05 -1.11111812e-05] [-2.02617801e-05 -6.51406028e-06 -8.24101032e-06] [ 1.82405228e-05 4.03254965e-06 -1.29427035e-05]] stress = [-6.96803285e-08 8.81776214e-08 -8.45041155e-08 1.68617207e-07 -5.90795768e-09 -3.17315765e-07] energy per atom = -3.7295762067514824 =============================================== 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.