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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 16:09:01 -137.416357 0.973614 BFGS: 1 16:09:01 -137.649613 0.628756 BFGS: 2 16:09:02 -137.948787 0.416154 BFGS: 3 16:09:02 -138.013968 0.380646 BFGS: 4 16:09:02 -138.046000 0.449421 BFGS: 5 16:09:02 -138.068146 0.490882 BFGS: 6 16:09:02 -138.122598 0.557482 BFGS: 7 16:09:02 -138.174231 0.594860 BFGS: 8 16:09:02 -138.228622 0.612527 BFGS: 9 16:09:02 -138.286306 0.663742 BFGS: 10 16:09:02 -138.349872 0.736977 BFGS: 11 16:09:02 -138.418464 0.803870 BFGS: 12 16:09:02 -138.492887 0.872773 BFGS: 13 16:09:02 -138.569743 0.886753 BFGS: 14 16:09:02 -138.647821 0.863012 BFGS: 15 16:09:02 -138.723711 0.817756 BFGS: 16 16:09:03 -138.796485 0.761248 BFGS: 17 16:09:03 -138.865631 0.699738 BFGS: 18 16:09:03 -138.930416 0.638632 BFGS: 19 16:09:03 -138.992953 0.579523 BFGS: 20 16:09:03 -139.050833 0.524964 BFGS: 21 16:09:03 -139.106090 0.475174 BFGS: 22 16:09:03 -139.160107 0.431060 BFGS: 23 16:09:03 -139.212124 0.396070 BFGS: 24 16:09:03 -139.261987 0.368380 BFGS: 25 16:09:03 -139.311799 0.346624 BFGS: 26 16:09:03 -139.360167 0.348805 BFGS: 27 16:09:03 -139.407694 0.351691 BFGS: 28 16:09:03 -139.453665 0.354447 BFGS: 29 16:09:04 -139.501207 0.356459 BFGS: 30 16:09:04 -139.546915 0.358513 BFGS: 31 16:09:04 -139.591586 0.359694 BFGS: 32 16:09:04 -139.636301 0.360040 BFGS: 33 16:09:04 -139.678229 0.359743 BFGS: 34 16:09:04 -139.719508 0.358623 BFGS: 35 16:09:04 -139.759238 0.357032 BFGS: 36 16:09:04 -139.798541 0.361195 BFGS: 37 16:09:04 -139.836693 0.368941 BFGS: 38 16:09:04 -139.874773 0.375850 BFGS: 39 16:09:04 -139.911277 0.381741 BFGS: 40 16:09:04 -139.946753 0.386462 BFGS: 41 16:09:05 -139.982310 0.389679 BFGS: 42 16:09:05 -140.016517 0.391051 BFGS: 43 16:09:05 -140.050338 0.390255 BFGS: 44 16:09:05 -140.083649 0.387767 BFGS: 45 16:09:05 -140.114549 0.382767 BFGS: 46 16:09:05 -140.144151 0.374280 BFGS: 47 16:09:05 -140.172466 0.361560 BFGS: 48 16:09:05 -140.199657 0.343972 BFGS: 49 16:09:05 -140.225592 0.321266 BFGS: 50 16:09:05 -140.249338 0.312667 BFGS: 51 16:09:05 -140.272007 0.307335 BFGS: 52 16:09:06 -140.293617 0.300492 BFGS: 53 16:09:06 -140.313730 0.291427 BFGS: 54 16:09:06 -140.331480 0.279993 BFGS: 55 16:09:06 -140.348348 0.266867 BFGS: 56 16:09:06 -140.365019 0.252484 BFGS: 57 16:09:06 -140.380322 0.237459 BFGS: 58 16:09:06 -140.395124 0.222779 BFGS: 59 16:09:06 -140.408347 0.207448 BFGS: 60 16:09:06 -140.421230 0.192472 BFGS: 61 16:09:06 -140.435042 0.178205 BFGS: 62 16:09:06 -140.448568 0.167186 BFGS: 63 16:09:07 -140.464712 0.198991 BFGS: 64 16:09:07 -140.480984 0.232072 BFGS: 65 16:09:07 -140.497575 0.265376 BFGS: 66 16:09:07 -140.515072 0.298208 BFGS: 67 16:09:07 -140.534140 0.329943 BFGS: 68 16:09:07 -140.554858 0.359830 BFGS: 69 16:09:07 -140.577964 0.387141 BFGS: 70 16:09:07 -140.603271 0.410059 BFGS: 71 16:09:07 -140.633776 0.425196 BFGS: 72 16:09:07 -140.677317 0.428952 BFGS: 73 16:09:07 -140.732682 0.533078 BFGS: 74 16:09:08 -140.776402 0.454439 BFGS: 75 16:09:08 -140.820045 0.366254 BFGS: 76 16:09:08 -140.863435 0.218508 BFGS: 77 16:09:08 -140.883224 0.212438 BFGS: 78 16:09:08 -140.900342 0.257081 BFGS: 79 16:09:08 -140.915058 0.274592 BFGS: 80 16:09:08 -140.928854 0.279301 BFGS: 81 16:09:08 -140.941817 0.276590 BFGS: 82 16:09:08 -140.954232 0.269363 BFGS: 83 16:09:08 -140.966802 0.259065 BFGS: 84 16:09:08 -140.978396 0.247406 BFGS: 85 16:09:09 -140.989434 0.234406 BFGS: 86 16:09:09 -141.000386 0.220929 BFGS: 87 16:09:09 -141.011011 0.207082 BFGS: 88 16:09:09 -141.021344 0.193682 BFGS: 89 16:09:09 -141.030483 0.180998 BFGS: 90 16:09:09 -141.039212 0.169562 BFGS: 91 16:09:09 -141.048213 0.159758 BFGS: 92 16:09:09 -141.057131 0.153080 BFGS: 93 16:09:09 -141.065741 0.148515 BFGS: 94 16:09:09 -141.074294 0.146883 BFGS: 95 16:09:10 -141.083817 0.157179 BFGS: 96 16:09:10 -141.091818 0.156887 BFGS: 97 16:09:10 -141.099859 0.168839 BFGS: 98 16:09:10 -141.108501 0.173054 BFGS: 99 16:09:10 -141.121078 0.187113 BFGS: 100 16:09:10 -141.133830 0.196561 BFGS: 101 16:09:10 -141.152700 0.213726 BFGS: 102 16:09:10 -141.166666 0.209266 BFGS: 103 16:09:10 -141.179306 0.203962 BFGS: 104 16:09:10 -141.190020 0.198132 BFGS: 105 16:09:11 -141.198648 0.183063 BFGS: 106 16:09:11 -141.206506 0.157738 BFGS: 107 16:09:11 -141.213958 0.123623 BFGS: 108 16:09:11 -141.220512 0.113020 BFGS: 109 16:09:11 -141.227277 0.141224 BFGS: 110 16:09:11 -141.236554 0.155229 BFGS: 111 16:09:11 -141.249696 0.159789 BFGS: 112 16:09:11 -141.258385 0.154521 BFGS: 113 16:09:11 -141.267061 0.148313 BFGS: 114 16:09:11 -141.273999 0.134162 BFGS: 115 16:09:12 -141.280776 0.113024 BFGS: 116 16:09:12 -141.286156 0.096139 BFGS: 117 16:09:12 -141.290723 0.080582 BFGS: 118 16:09:12 -141.294405 0.088537 BFGS: 119 16:09:12 -141.298005 0.105899 BFGS: 120 16:09:12 -141.301137 0.100217 BFGS: 121 16:09:12 -141.305280 0.101434 BFGS: 122 16:09:12 -141.307546 0.097758 BFGS: 123 16:09:12 -141.309336 0.072906 BFGS: 124 16:09:12 -141.311385 0.073759 BFGS: 125 16:09:13 -141.314315 0.078911 BFGS: 126 16:09:13 -141.317780 0.088121 BFGS: 127 16:09:13 -141.321486 0.092864 BFGS: 128 16:09:13 -141.325207 0.096572 BFGS: 129 16:09:13 -141.328631 0.100409 BFGS: 130 16:09:13 -141.334787 0.097428 BFGS: 131 16:09:13 -141.339395 0.094818 BFGS: 132 16:09:13 -141.344514 0.092150 BFGS: 133 16:09:13 -141.347162 0.090051 BFGS: 134 16:09:13 -141.349129 0.107656 BFGS: 135 16:09:14 -141.351727 0.106245 BFGS: 136 16:09:14 -141.355390 0.088662 BFGS: 137 16:09:14 -141.360751 0.106051 BFGS: 138 16:09:14 -141.365216 0.108835 BFGS: 139 16:09:14 -141.369176 0.105661 BFGS: 140 16:09:14 -141.372405 0.099165 BFGS: 141 16:09:14 -141.375793 0.090740 BFGS: 142 16:09:14 -141.380110 0.085263 BFGS: 143 16:09:14 -141.383376 0.087880 BFGS: 144 16:09:15 -141.387297 0.091723 BFGS: 145 16:09:15 -141.390672 0.093239 BFGS: 146 16:09:15 -141.395724 0.094056 BFGS: 147 16:09:15 -141.400018 0.092999 BFGS: 148 16:09:15 -141.403945 0.093392 BFGS: 149 16:09:15 -141.408048 0.095225 BFGS: 150 16:09:15 -141.411654 0.103802 BFGS: 151 16:09:15 -141.416217 0.112299 BFGS: 152 16:09:16 -141.420268 0.120926 BFGS: 153 16:09:16 -141.426189 0.128656 BFGS: 154 16:09:16 -141.430347 0.136266 BFGS: 155 16:09:16 -141.434873 0.141514 BFGS: 156 16:09:16 -141.439489 0.146273 BFGS: 157 16:09:16 -141.443596 0.150105 BFGS: 158 16:09:16 -141.448331 0.153299 BFGS: 159 16:09:16 -141.453128 0.156249 BFGS: 160 16:09:17 -141.459054 0.158852 BFGS: 161 16:09:17 -141.464420 0.160256 BFGS: 162 16:09:17 -141.469865 0.161411 BFGS: 163 16:09:17 -141.474902 0.162378 BFGS: 164 16:09:17 -141.480080 0.163227 BFGS: 165 16:09:17 -141.485473 0.164114 BFGS: 166 16:09:17 -141.490573 0.164183 BFGS: 167 16:09:18 -141.496019 0.163513 BFGS: 168 16:09:18 -141.500800 0.162568 BFGS: 169 16:09:18 -141.506332 0.161612 BFGS: 170 16:09:18 -141.511738 0.161102 BFGS: 171 16:09:18 -141.517820 0.161666 BFGS: 172 16:09:18 -141.523020 0.162142 BFGS: 173 16:09:18 -141.528591 0.162133 BFGS: 174 16:09:18 -141.534833 0.162105 BFGS: 175 16:09:19 -141.540945 0.161846 BFGS: 176 16:09:19 -141.546580 0.161509 BFGS: 177 16:09:19 -141.552222 0.160653 BFGS: 178 16:09:19 -141.557239 0.159806 BFGS: 179 16:09:19 -141.562906 0.158477 BFGS: 180 16:09:19 -141.568381 0.156912 BFGS: 181 16:09:19 -141.573768 0.155263 BFGS: 182 16:09:19 -141.578937 0.153648 BFGS: 183 16:09:20 -141.585253 0.151501 BFGS: 184 16:09:20 -141.590412 0.149670 BFGS: 185 16:09:20 -141.595868 0.147155 BFGS: 186 16:09:20 -141.600941 0.144644 BFGS: 187 16:09:20 -141.605884 0.141873 BFGS: 188 16:09:20 -141.610849 0.139933 BFGS: 189 16:09:20 -141.616610 0.137904 BFGS: 190 16:09:20 -141.621769 0.136090 BFGS: 191 16:09:20 -141.626534 0.134082 BFGS: 192 16:09:21 -141.631670 0.131789 BFGS: 193 16:09:21 -141.636291 0.129389 BFGS: 194 16:09:21 -141.641513 0.126750 BFGS: 195 16:09:21 -141.646325 0.124049 BFGS: 196 16:09:21 -141.651190 0.120968 BFGS: 197 16:09:21 -141.655730 0.117457 BFGS: 198 16:09:21 -141.660380 0.114437 BFGS: 199 16:09:21 -141.665348 0.111030 BFGS: 200 16:09:22 -141.670400 0.107363 BFGS: 201 16:09:22 -141.675132 0.103105 BFGS: 202 16:09:22 -141.679481 0.100799 BFGS: 203 16:09:22 -141.684136 0.104894 BFGS: 204 16:09:22 -141.688447 0.110016 BFGS: 205 16:09:22 -141.693265 0.114383 BFGS: 206 16:09:22 -141.697295 0.119022 BFGS: 207 16:09:22 -141.702298 0.123600 BFGS: 208 16:09:23 -141.707010 0.127259 BFGS: 209 16:09:23 -141.711639 0.131722 BFGS: 210 16:09:23 -141.716104 0.135384 BFGS: 211 16:09:23 -141.720787 0.136085 BFGS: 212 16:09:23 -141.725126 0.139938 BFGS: 213 16:09:23 -141.730056 0.138502 BFGS: 214 16:09:23 -141.735798 0.142710 BFGS: 215 16:09:23 -141.742330 0.146846 BFGS: 216 16:09:24 -141.751423 0.152968 BFGS: 217 16:09:24 -141.761163 0.176039 BFGS: 218 16:09:24 -141.770935 0.145617 BFGS: 219 16:09:24 -141.780327 0.139938 BFGS: 220 16:09:24 -141.785357 0.134887 BFGS: 221 16:09:24 -141.790338 0.126776 BFGS: 222 16:09:24 -141.794931 0.115683 BFGS: 223 16:09:24 -141.798764 0.101750 BFGS: 224 16:09:24 -141.801947 0.083346 BFGS: 225 16:09:25 -141.805034 0.060981 BFGS: 226 16:09:25 -141.807212 0.065058 BFGS: 227 16:09:25 -141.810613 0.075074 BFGS: 228 16:09:25 -141.814301 0.077341 BFGS: 229 16:09:25 -141.816857 0.080281 BFGS: 230 16:09:25 -141.820148 0.088422 BFGS: 231 16:09:25 -141.822827 0.094207 BFGS: 232 16:09:26 -141.824351 0.098016 BFGS: 233 16:09:26 -141.826507 0.100435 BFGS: 234 16:09:26 -141.827921 0.101930 BFGS: 235 16:09:26 -141.830003 0.101738 BFGS: 236 16:09:26 -141.832489 0.101157 BFGS: 237 16:09:26 -141.835955 0.099217 BFGS: 238 16:09:26 -141.839271 0.097402 BFGS: 239 16:09:27 -141.842577 0.098962 BFGS: 240 16:09:27 -141.849151 0.096518 BFGS: 241 16:09:27 -141.853975 0.092483 BFGS: 242 16:09:27 -141.858934 0.086463 BFGS: 243 16:09:27 -141.863695 0.081721 BFGS: 244 16:09:27 -141.867744 0.088315 BFGS: 245 16:09:27 -141.871708 0.101072 BFGS: 246 16:09:27 -141.875953 0.142423 BFGS: 247 16:09:27 -141.882839 0.170415 BFGS: 248 16:09:28 -141.890922 0.217577 BFGS: 249 16:09:28 -141.902523 0.229069 BFGS: 250 16:09:28 -141.914566 0.244206 BFGS: 251 16:09:28 -141.927328 0.240286 BFGS: 252 16:09:28 -141.938715 0.221763 BFGS: 253 16:09:28 -141.950375 0.215597 BFGS: 254 16:09:29 -141.961639 0.200418 BFGS: 255 16:09:29 -141.972326 0.213982 BFGS: 256 16:09:29 -141.982953 0.199138 BFGS: 257 16:09:29 -141.994575 0.193984 BFGS: 258 16:09:29 -142.003473 0.233793 BFGS: 259 16:09:30 -142.013381 0.253474 BFGS: 260 16:09:30 -142.020951 0.246879 BFGS: 261 16:09:30 -142.027907 0.233992 BFGS: 262 16:09:30 -142.034391 0.219715 BFGS: 263 16:09:30 -142.040811 0.206749 BFGS: 264 16:09:30 -142.046900 0.193381 BFGS: 265 16:09:30 -142.052283 0.183159 BFGS: 266 16:09:31 -142.057337 0.173490 BFGS: 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0.000006 BFGS: 9947 16:35:03 -142.196902 0.000011 BFGS: 9948 16:35:03 -142.196902 0.000004 BFGS: 9949 16:35:03 -142.196902 0.000008 BFGS: 9950 16:35:03 -142.196902 0.000006 BFGS: 9951 16:35:03 -142.196902 0.000003 BFGS: 9952 16:35:03 -142.196902 0.000004 BFGS: 9953 16:35:03 -142.196902 0.000004 BFGS: 9954 16:35:03 -142.196902 0.000005 BFGS: 9955 16:35:03 -142.196902 0.000006 BFGS: 9956 16:35:04 -142.196902 0.000009 BFGS: 9957 16:35:04 -142.196902 0.000007 BFGS: 9958 16:35:04 -142.196902 0.000004 BFGS: 9959 16:35:04 -142.196902 0.000004 BFGS: 9960 16:35:04 -142.196902 0.000003 BFGS: 9961 16:35:04 -142.196902 0.000004 BFGS: 9962 16:35:04 -142.196902 0.000007 BFGS: 9963 16:35:04 -142.196902 0.000004 BFGS: 9964 16:35:05 -142.196902 0.000005 BFGS: 9965 16:35:05 -142.196902 0.000007 BFGS: 9966 16:35:05 -142.196902 0.000010 BFGS: 9967 16:35:05 -142.196902 0.000008 BFGS: 9968 16:35:05 -142.196902 0.000003 BFGS: 9969 16:35:05 -142.196902 0.000003 BFGS: 9970 16:35:05 -142.196902 0.000004 BFGS: 9971 16:35:05 -142.196902 0.000010 BFGS: 9972 16:35:06 -142.196902 0.000003 BFGS: 9973 16:35:06 -142.196902 0.000003 BFGS: 9974 16:35:06 -142.196902 0.000004 BFGS: 9975 16:35:06 -142.196902 0.000009 BFGS: 9976 16:35:06 -142.196902 0.000003 BFGS: 9977 16:35:06 -142.196902 0.000004 BFGS: 9978 16:35:06 -142.196902 0.000004 BFGS: 9979 16:35:06 -142.196902 0.000005 BFGS: 9980 16:35:06 -142.196902 0.000007 BFGS: 9981 16:35:07 -142.196902 0.000008 BFGS: 9982 16:35:07 -142.196902 0.000006 BFGS: 9983 16:35:07 -142.196902 0.000006 BFGS: 9984 16:35:07 -142.196902 0.000008 BFGS: 9985 16:35:07 -142.196902 0.000009 BFGS: 9986 16:35:07 -142.196902 0.000007 BFGS: 9987 16:35:07 -142.196902 0.000005 BFGS: 9988 16:35:07 -142.196902 0.000006 BFGS: 9989 16:35:08 -142.196902 0.000010 BFGS: 9990 16:35:08 -142.196902 0.000007 BFGS: 9991 16:35:08 -142.196902 0.000005 BFGS: 9992 16:35:08 -142.196902 0.000004 BFGS: 9993 16:35:08 -142.196902 0.000004 BFGS: 9994 16:35:08 -142.196902 0.000007 BFGS: 9995 16:35:08 -142.196902 0.000005 BFGS: 9996 16:35:08 -142.196902 0.000005 BFGS: 9997 16:35:08 -142.196902 0.000007 BFGS: 9998 16:35:09 -142.196902 0.000011 BFGS: 9999 16:35:09 -142.196902 0.000008 BFGS: 10000 16:35:09 -142.196902 0.000004 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.766014520958792e-06 eV/Angstrom Maximum stress component: 6.912016146306428e-09 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 = [[0.17468076 0.94049634 0.97153715] [0.82529701 0.44049634 0.77856285] [0.07304896 0.41067794 0.60236496] [0.94065837 0.07335408 0.64628446] [0.7167093 0.16914936 0.8123462 ] [0.21670929 0.83088954 0.43775379] [0.44065839 0.92668479 0.60381557] [0.32529702 0.55954255 0.47153715] [0.57304899 0.58936094 0.64773502] [0.02969923 0.21812028 0.12116321] [0.26118713 0.33264559 0.05963639] [0.73879066 0.83264558 0.69046357] [0.42692882 0.08936095 0.10236495] [0.97027852 0.71812026 0.6289368 ] [0.92692879 0.91067795 0.14773502] [0.78326847 0.33088953 0.3123462 ] [0.55931941 0.42668481 0.14628446] [0.47027855 0.28191861 0.6211632 ] [0.23879065 0.1673933 0.55963639] [0.05931939 0.5733541 0.10381557] [0.28326849 0.66914935 0.93775379] [0.52969926 0.78191863 0.1289368 ] [0.76118712 0.66739331 0.19046357] [0.67468077 0.05954255 0.27856285] [0.96892809 0.49687043 0.71411534] [0.81404072 0.15656703 0.6025347 ] [0.3140407 0.84347186 0.64756531] [0.46892807 0.50316845 0.53598469] [0.14316885 0.29641112 0.23307742] [0.85680895 0.79641111 0.51702257] [0.53104969 0.00316846 0.21411533] [0.64316883 0.70362778 0.01702257] [0.18593708 0.65656704 0.14756532] [0.35680893 0.20362777 0.73307742] [0.68593706 0.34347186 0.1025347 ] [0.03104971 0.99687044 0.03598469]] cellpar = Cell([[6.189022518285253, -0.00024160983092844947, -0.0002886281671965035], [0.0002891697538344791, 7.424879549426294, 3.17130281264959e-05], [0.00017637943045461314, -1.6160674032836894e-05, 3.7817162634119987]]) forces = [[ 1.97805889e-07 6.88407518e-07 4.17540193e-08] [-5.59819961e-07 -8.68284858e-07 1.31887681e-07] [-6.42172735e-07 -7.63414630e-07 4.39834044e-08] [ 2.61831897e-08 -1.39341630e-06 5.78340215e-08] [ 1.62367486e-07 -2.20282468e-06 -5.33999897e-08] [ 2.02343517e-09 2.08502910e-06 8.28207485e-08] [ 6.13210576e-07 1.17883245e-06 -1.08800678e-07] [-1.52807327e-07 1.03021336e-06 -1.35760817e-07] [ 2.01403042e-09 1.11279324e-06 7.69636569e-08] [-4.24793431e-07 -2.88054731e-06 -1.45409258e-07] [-5.68042750e-08 -1.90893562e-06 1.14199264e-07] [-4.50797005e-08 2.07530344e-06 -1.30025866e-08] [ 6.91351820e-07 -1.81099322e-06 2.24637458e-07] [-6.09441311e-07 2.85294774e-06 -1.33495080e-07] [ 5.41081042e-08 1.47245593e-06 -1.46768686e-07] [-1.05831962e-07 -2.07518863e-06 -2.06264587e-08] [ 3.06048328e-07 -9.62041124e-07 -1.03785210e-07] [ 1.28321060e-07 -2.65513922e-06 9.95136463e-08] [-9.81820669e-08 -2.15984071e-06 6.35252740e-08] [-3.17695587e-07 1.12262075e-06 6.50457145e-08] [-1.73811497e-08 2.17729622e-06 8.71943017e-08] [ 3.59145425e-07 2.67416381e-06 9.66688458e-08] [-2.97602649e-08 1.98581601e-06 -1.12651003e-08] [ 6.88941632e-07 -8.17032682e-07 -3.85830381e-09] [ 1.70338944e-06 -7.28830298e-07 -4.95220086e-07] [ 1.02623871e-07 4.76601452e-06 5.18811727e-08] [-3.09724301e-07 -4.49947189e-06 -8.71827054e-08] [ 3.02125408e-07 1.80332613e-07 4.34825063e-07] [ 3.55388490e-07 4.67148083e-06 1.77797827e-07] [ 6.79465154e-07 -4.65503820e-06 -1.91423110e-07] [-1.80442339e-06 2.88163726e-07 -7.35525073e-07] [-5.93971343e-07 -4.74174196e-06 -2.41268813e-07] [ 2.09215874e-07 -4.13599730e-06 -3.57629601e-07] [-1.20361178e-07 4.73923812e-06 1.31534179e-07] [-3.71897365e-07 3.89480372e-06 3.18893213e-07] [-3.23581876e-07 2.62825492e-07 6.83462077e-07]] stress = [-6.91201615e-09 2.32169812e-09 5.07697840e-09 1.38990657e-09 6.49108197e-10 -3.53605285e-09] energy per atom = -3.9142200853733247 =============================================== 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.