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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 17:39:05 -138.878016 2.018519 BFGS: 1 17:39:07 -139.431294 0.931240 BFGS: 2 17:39:07 -139.613146 0.434910 BFGS: 3 17:39:08 -139.659054 0.289996 BFGS: 4 17:39:09 -139.693253 0.211597 BFGS: 5 17:39:10 -139.702542 0.164198 BFGS: 6 17:39:11 -139.715045 0.170594 BFGS: 7 17:39:12 -139.733420 0.248475 BFGS: 8 17:39:12 -139.774928 0.292392 BFGS: 9 17:39:13 -139.811912 0.319169 BFGS: 10 17:39:14 -139.842134 0.306413 BFGS: 11 17:39:15 -139.868845 0.232410 BFGS: 12 17:39:15 -139.896654 0.248873 BFGS: 13 17:39:16 -139.925137 0.242926 BFGS: 14 17:39:17 -139.943806 0.248469 BFGS: 15 17:39:19 -139.968156 0.245631 BFGS: 16 17:39:20 -139.988204 0.263208 BFGS: 17 17:39:20 -140.009637 0.279184 BFGS: 18 17:39:20 -140.033373 0.320536 BFGS: 19 17:39:21 -140.064691 0.318689 BFGS: 20 17:39:21 -140.095648 0.300874 BFGS: 21 17:39:22 -140.124007 0.339902 BFGS: 22 17:39:23 -140.163514 0.374185 BFGS: 23 17:39:24 -140.197027 0.399503 BFGS: 24 17:39:24 -140.229666 0.417119 BFGS: 25 17:39:24 -140.259651 0.430760 BFGS: 26 17:39:25 -140.288580 0.436131 BFGS: 27 17:39:25 -140.317813 0.437583 BFGS: 28 17:39:25 -140.350996 0.431929 BFGS: 29 17:39:26 -140.393074 0.430273 BFGS: 30 17:39:26 -140.442270 0.423398 BFGS: 31 17:39:26 -140.475179 0.419897 BFGS: 32 17:39:27 -140.514425 0.411612 BFGS: 33 17:39:28 -140.546247 0.404888 BFGS: 34 17:39:29 -140.598036 0.400976 BFGS: 35 17:39:30 -140.632475 0.388322 BFGS: 36 17:39:31 -140.668188 0.378001 BFGS: 37 17:39:31 -140.700929 0.367239 BFGS: 38 17:39:32 -140.732896 0.357099 BFGS: 39 17:39:33 -140.762309 0.344360 BFGS: 40 17:39:34 -140.796087 0.341916 BFGS: 41 17:39:36 -140.824774 0.341302 BFGS: 42 17:39:36 -140.854981 0.337520 BFGS: 43 17:39:37 -140.887367 0.334066 BFGS: 44 17:39:38 -140.920343 0.332392 BFGS: 45 17:39:38 -140.954483 0.325978 BFGS: 46 17:39:38 -140.982750 0.319413 BFGS: 47 17:39:39 -141.016323 0.311342 BFGS: 48 17:39:39 -141.045598 0.306371 BFGS: 49 17:39:40 -141.073086 0.297422 BFGS: 50 17:39:41 -141.100686 0.289534 BFGS: 51 17:39:42 -141.136604 0.282895 BFGS: 52 17:39:43 -141.171578 0.282685 BFGS: 53 17:39:45 -141.197789 0.280227 BFGS: 54 17:39:46 -141.225631 0.278886 BFGS: 55 17:39:48 -141.258419 0.275827 BFGS: 56 17:39:49 -141.286927 0.274640 BFGS: 57 17:39:50 -141.311829 0.276254 BFGS: 58 17:39:52 -141.342856 0.275279 BFGS: 59 17:39:53 -141.380019 0.282510 BFGS: 60 17:39:55 -141.408523 0.281577 BFGS: 61 17:39:55 -141.440096 0.285185 BFGS: 62 17:39:56 -141.473721 0.285822 BFGS: 63 17:39:56 -141.500517 0.287160 BFGS: 64 17:39:57 -141.525031 0.287423 BFGS: 65 17:39:57 -141.556152 0.286081 BFGS: 66 17:39:58 -141.585323 0.287589 BFGS: 67 17:39:59 -141.606561 0.290225 BFGS: 68 17:40:01 -141.633824 0.292081 BFGS: 69 17:40:02 -141.660443 0.293223 BFGS: 70 17:40:03 -141.682384 0.294179 BFGS: 71 17:40:04 -141.711619 0.294405 BFGS: 72 17:40:05 -141.741053 0.296139 BFGS: 73 17:40:06 -141.766310 0.294476 BFGS: 74 17:40:07 -141.789685 0.293142 BFGS: 75 17:40:08 -141.813877 0.291915 BFGS: 76 17:40:10 -141.844403 0.289232 BFGS: 77 17:40:11 -141.870743 0.284333 BFGS: 78 17:40:12 -141.893531 0.282284 BFGS: 79 17:40:13 -141.921344 0.275602 BFGS: 80 17:40:14 -141.940990 0.270595 BFGS: 81 17:40:15 -141.961701 0.262769 BFGS: 82 17:40:15 -141.984600 0.254474 BFGS: 83 17:40:16 -142.005637 0.245128 BFGS: 84 17:40:17 -142.028297 0.234202 BFGS: 85 17:40:17 -142.050980 0.221542 BFGS: 86 17:40:18 -142.074564 0.212415 BFGS: 87 17:40:19 -142.098510 0.201628 BFGS: 88 17:40:20 -142.117279 0.199589 BFGS: 89 17:40:21 -142.130695 0.195508 BFGS: 90 17:40:22 -142.146029 0.188053 BFGS: 91 17:40:23 -142.166001 0.182809 BFGS: 92 17:40:24 -142.177484 0.181000 BFGS: 93 17:40:26 -142.189788 0.170921 BFGS: 94 17:40:28 -142.201586 0.166331 BFGS: 95 17:40:29 -142.212656 0.155142 BFGS: 96 17:40:30 -142.230370 0.151261 BFGS: 97 17:40:30 -142.248968 0.145707 BFGS: 98 17:40:32 -142.264078 0.161932 BFGS: 99 17:40:33 -142.275646 0.173868 BFGS: 100 17:40:34 -142.287347 0.188284 BFGS: 101 17:40:35 -142.299599 0.198993 BFGS: 102 17:40:36 -142.313917 0.208971 BFGS: 103 17:40:37 -142.329580 0.214143 BFGS: 104 17:40:38 -142.353682 0.217670 BFGS: 105 17:40:39 -142.375702 0.213912 BFGS: 106 17:40:41 -142.395037 0.209930 BFGS: 107 17:40:42 -142.421820 0.197834 BFGS: 108 17:40:43 -142.390374 0.337775 BFGS: 109 17:40:44 -142.433346 0.301175 BFGS: 110 17:40:45 -142.449688 0.229845 BFGS: 111 17:40:46 -142.464373 0.177242 BFGS: 112 17:40:47 -142.494547 0.285954 BFGS: 113 17:40:48 -142.516882 0.414201 BFGS: 114 17:40:49 -142.553449 0.467709 BFGS: 115 17:40:49 -142.580583 0.362081 BFGS: 116 17:40:50 -142.594381 0.192327 BFGS: 117 17:40:51 -142.603305 0.237730 BFGS: 118 17:40:52 -142.599738 0.254346 BFGS: 119 17:40:53 -142.609118 0.237677 BFGS: 120 17:40:53 -142.614709 0.195954 BFGS: 121 17:40:54 -142.619598 0.140196 BFGS: 122 17:40:54 -142.625444 0.123388 BFGS: 123 17:40:55 -142.631831 0.114200 BFGS: 124 17:40:56 -142.639723 0.122363 BFGS: 125 17:40:58 -142.649612 0.147708 BFGS: 126 17:40:59 -142.664345 0.161377 BFGS: 127 17:41:00 -142.683287 0.163967 BFGS: 128 17:41:02 -142.693933 0.164740 BFGS: 129 17:41:03 -142.700327 0.160180 BFGS: 130 17:41:04 -142.706435 0.144096 BFGS: 131 17:41:04 -142.712377 0.128055 BFGS: 132 17:41:05 -142.717673 0.118736 BFGS: 133 17:41:06 -142.726062 0.111414 BFGS: 134 17:41:06 -142.729825 0.084979 BFGS: 135 17:41:07 -142.735218 0.090817 BFGS: 136 17:41:08 -142.742062 0.101159 BFGS: 137 17:41:08 -142.745673 0.113857 BFGS: 138 17:41:09 -142.750410 0.109486 BFGS: 139 17:41:10 -142.754929 0.092356 BFGS: 140 17:41:11 -142.755819 0.101393 BFGS: 141 17:41:11 -142.761882 0.108084 BFGS: 142 17:41:12 -142.764996 0.137045 BFGS: 143 17:41:13 -142.760591 0.123664 BFGS: 144 17:41:14 -142.758363 0.084260 BFGS: 145 17:41:15 -142.759873 0.080663 BFGS: 146 17:41:16 -142.758873 0.084164 BFGS: 147 17:41:17 -142.761428 0.103471 BFGS: 148 17:41:19 -142.770177 0.133588 BFGS: 149 17:41:20 -142.775958 0.142377 BFGS: 150 17:41:21 -142.781668 0.146417 BFGS: 151 17:41:23 -142.784581 0.144338 BFGS: 152 17:41:25 -142.789452 0.139386 BFGS: 153 17:41:26 -142.794033 0.132138 BFGS: 154 17:41:28 -142.796707 0.141198 BFGS: 155 17:41:30 -142.800785 0.145994 BFGS: 156 17:41:30 -142.810129 0.150101 BFGS: 157 17:41:31 -142.817628 0.148968 BFGS: 158 17:41:32 -142.822093 0.144855 BFGS: 159 17:41:32 -142.830427 0.138800 BFGS: 160 17:41:33 -142.839822 0.133608 BFGS: 161 17:41:34 -142.847202 0.128202 BFGS: 162 17:41:34 -142.850404 0.117644 BFGS: 163 17:41:35 -142.852166 0.115030 BFGS: 164 17:41:36 -142.851302 0.111605 BFGS: 165 17:41:37 -142.853671 0.109919 BFGS: 166 17:41:38 -142.858427 0.110255 BFGS: 167 17:41:39 -142.864943 0.115946 BFGS: 168 17:41:39 -142.870930 0.117145 BFGS: 169 17:41:40 -142.876149 0.122548 BFGS: 170 17:41:42 -142.880219 0.120673 BFGS: 171 17:41:43 -142.895023 0.124052 BFGS: 172 17:41:44 -142.908817 0.114098 BFGS: 173 17:41:44 -142.914779 0.113500 BFGS: 174 17:41:45 -142.915876 0.109454 BFGS: 175 17:41:46 -142.920651 0.110035 BFGS: 176 17:41:47 -142.922464 0.111369 BFGS: 177 17:41:48 -142.925153 0.120296 BFGS: 178 17:41:49 -142.918858 0.131084 BFGS: 179 17:41:49 -142.917556 0.141331 BFGS: 180 17:41:50 -142.924908 0.151186 BFGS: 181 17:41:50 -142.936256 0.159084 BFGS: 182 17:41:51 -142.940390 0.166441 BFGS: 183 17:41:52 -142.944032 0.174548 BFGS: 184 17:41:52 -142.949362 0.177171 BFGS: 185 17:41:53 -142.952526 0.180405 BFGS: 186 17:41:53 -142.958343 0.182481 BFGS: 187 17:41:54 -142.964870 0.183961 BFGS: 188 17:41:55 -142.972210 0.184055 BFGS: 189 17:41:55 -142.978638 0.186392 BFGS: 190 17:41:56 -142.992360 0.185360 BFGS: 191 17:41:57 -143.002149 0.188387 BFGS: 192 17:41:57 -143.008606 0.187952 BFGS: 193 17:41:58 -143.015588 0.189374 BFGS: 194 17:41:59 -143.022097 0.188045 BFGS: 195 17:41:59 -143.028334 0.190735 BFGS: 196 17:42:00 -143.033707 0.189387 BFGS: 197 17:42:00 -143.050471 0.188080 BFGS: 198 17:42:01 -143.066502 0.186380 BFGS: 199 17:42:01 -143.071527 0.188028 BFGS: 200 17:42:01 -143.079112 0.189005 BFGS: 201 17:42:01 -143.086254 0.189686 BFGS: 202 17:42:02 -143.093616 0.187698 BFGS: 203 17:42:02 -143.098425 0.188448 BFGS: 204 17:42:03 -143.103089 0.187814 BFGS: 205 17:42:03 -143.107970 0.187617 BFGS: 206 17:42:04 -143.114967 0.186491 BFGS: 207 17:42:04 -143.123758 0.183878 BFGS: 208 17:42:04 -143.130699 0.181790 BFGS: 209 17:42:05 -143.138518 0.176557 BFGS: 210 17:42:05 -143.142349 0.174092 BFGS: 211 17:42:05 -143.142570 0.169843 BFGS: 212 17:42:06 -143.156439 0.165614 BFGS: 213 17:42:06 -143.162373 0.161647 BFGS: 214 17:42:07 -143.172111 0.155766 BFGS: 215 17:42:08 -143.177811 0.150944 BFGS: 216 17:42:08 -143.183129 0.144397 BFGS: 217 17:42:09 -143.190641 0.138687 BFGS: 218 17:42:09 -143.197953 0.132060 BFGS: 219 17:42:10 -143.205893 0.126657 BFGS: 220 17:42:11 -143.213049 0.120806 BFGS: 221 17:42:12 -143.217698 0.115779 BFGS: 222 17:42:13 -143.222203 0.109635 BFGS: 223 17:42:14 -143.226529 0.107834 BFGS: 224 17:42:15 -143.231373 0.112896 BFGS: 225 17:42:16 -143.238411 0.118240 BFGS: 226 17:42:16 -143.243194 0.124454 BFGS: 227 17:42:17 -143.245278 0.128778 BFGS: 228 17:42:18 -143.249056 0.133934 BFGS: 229 17:42:19 -143.253425 0.137465 BFGS: 230 17:42:19 -143.258083 0.141470 BFGS: 231 17:42:20 -143.264205 0.144424 BFGS: 232 17:42:21 -143.270427 0.147485 BFGS: 233 17:42:21 -143.275134 0.149525 BFGS: 234 17:42:22 -143.278516 0.150797 BFGS: 235 17:42:23 -143.283742 0.150847 BFGS: 236 17:42:24 -143.285296 0.150351 BFGS: 237 17:42:24 -143.289343 0.148815 BFGS: 238 17:42:25 -143.292302 0.146816 BFGS: 239 17:42:25 -143.294727 0.141899 BFGS: 240 17:42:26 -143.298527 0.144576 BFGS: 241 17:42:26 -143.351887 0.295814 BFGS: 242 17:42:27 -143.359253 0.294216 BFGS: 243 17:42:28 -143.368077 0.293977 BFGS: 244 17:42:28 -143.373537 0.287467 BFGS: 245 17:42:29 -143.384682 0.283307 BFGS: 246 17:42:29 -143.390569 0.276177 BFGS: 247 17:42:30 -143.394617 0.266603 BFGS: 248 17:42:30 -143.448390 0.286508 BFGS: 249 17:42:31 -143.452909 0.299910 BFGS: 250 17:42:32 -143.457303 0.301034 BFGS: 251 17:42:32 -143.456854 0.298320 BFGS: 252 17:42:33 -143.465069 0.289849 BFGS: 253 17:42:34 -143.467170 0.283432 BFGS: 254 17:42:34 -143.475215 0.268729 BFGS: 255 17:42:35 -143.484031 0.254727 BFGS: 256 17:42:36 -143.494094 0.236133 BFGS: 257 17:42:36 -143.495668 0.221787 BFGS: 258 17:42:37 -143.503595 0.219143 BFGS: 259 17:42:37 -143.508660 0.210246 BFGS: 260 17:42:37 -143.517345 0.221145 BFGS: 261 17:42:37 -143.527921 0.230003 BFGS: 262 17:42:38 -143.537192 0.245529 BFGS: 263 17:42:38 -143.541223 0.255637 BFGS: 264 17:42:39 -143.545166 0.267120 BFGS: 265 17:42:39 -143.548763 0.281040 BFGS: 266 17:42:40 -143.552472 0.289590 BFGS: 267 17:42:41 -143.556377 0.302438 BFGS: 268 17:42:42 -143.553037 0.307448 BFGS: 269 17:42:43 -143.558162 0.314687 BFGS: 270 17:42:44 -143.563358 0.317495 BFGS: 271 17:42:44 -143.569497 0.324527 BFGS: 272 17:42:45 -143.572032 0.320315 BFGS: 273 17:42:46 -143.575792 0.324669 BFGS: 274 17:42:47 -143.581408 0.317600 BFGS: 275 17:42:48 -143.583848 0.317345 BFGS: 276 17:42:49 -143.587690 0.311787 BFGS: 277 17:42:50 -143.578140 0.310812 BFGS: 278 17:42:51 -143.575558 0.309185 BFGS: 279 17:42:52 -143.579541 0.305969 BFGS: 280 17:42:53 -143.582936 0.300719 BFGS: 281 17:42:54 -143.587094 0.293690 BFGS: 282 17:42:54 -143.591159 0.283235 BFGS: 283 17:42:55 -143.594862 0.273153 BFGS: 284 17:42:56 -143.605271 0.256117 BFGS: 285 17:42:56 -143.612638 0.245012 BFGS: 286 17:42:58 -143.612866 0.228648 BFGS: 287 17:42:59 -143.614807 0.207176 BFGS: 288 17:43:00 -143.618549 0.188116 BFGS: 289 17:43:01 -143.622840 0.166323 BFGS: 290 17:43:02 -143.624267 0.169406 BFGS: 291 17:43:03 -143.626802 0.196487 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BFGS: 767 17:48:34 -143.859044 0.057226 BFGS: 768 17:48:35 -143.858306 0.058073 BFGS: 769 17:48:35 -143.858483 0.057802 BFGS: 770 17:48:35 -143.858655 0.057580 BFGS: 771 17:48:36 -143.859766 0.057505 BFGS: 772 17:48:36 -143.859943 0.057365 BFGS: 773 17:48:37 -143.859347 0.057353 BFGS: 774 17:48:37 -143.859514 0.057260 BFGS: 775 17:48:37 -143.859685 0.057271 BFGS: 776 17:48:38 -143.859846 0.057306 BFGS: 777 17:48:38 -143.860012 0.057329 BFGS: 778 17:48:39 -143.860334 0.057389 BFGS: 779 17:48:39 -143.860492 0.057191 BFGS: 780 17:48:39 -143.860644 0.057130 BFGS: 781 17:48:40 -143.860784 0.057062 BFGS: 782 17:48:40 -143.860919 0.056979 BFGS: 783 17:48:41 -143.861041 0.056925 BFGS: 784 17:48:41 -143.861161 0.056825 BFGS: 785 17:48:41 -143.861260 0.056800 BFGS: 786 17:48:42 -143.860302 0.056623 BFGS: 787 17:48:42 -143.862167 0.055865 BFGS: 788 17:48:42 -143.865663 0.055511 BFGS: 789 17:48:43 -143.865746 0.055474 BFGS: 790 17:48:43 -143.865813 0.055773 BFGS: 791 17:48:44 -143.866790 0.055908 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0.000225 BFGS: 1479 17:57:30 -143.896207 0.000217 BFGS: 1480 17:57:31 -143.896207 0.000205 BFGS: 1481 17:57:32 -143.896207 0.000196 BFGS: 1482 17:57:33 -143.896207 0.000194 BFGS: 1483 17:57:33 -143.896207 0.000195 BFGS: 1484 17:57:34 -143.896207 0.000197 BFGS: 1485 17:57:35 -143.896207 0.000208 BFGS: 1486 17:57:35 -143.896207 0.000210 BFGS: 1487 17:57:36 -143.896207 0.000214 BFGS: 1488 17:57:37 -143.896207 0.000216 BFGS: 1489 17:57:38 -143.896207 0.000217 BFGS: 1490 17:57:39 -143.896207 0.000216 BFGS: 1491 17:57:39 -143.896207 0.000210 BFGS: 1492 17:57:40 -143.896207 0.000191 BFGS: 1493 17:57:41 -143.896207 0.000149 BFGS: 1494 17:57:42 -143.896207 0.000129 BFGS: 1495 17:57:44 -143.896207 0.000111 BFGS: 1496 17:57:46 -143.896207 0.000065 BFGS: 1497 17:57:49 -143.896207 0.000023 BFGS: 1498 17:57:49 -143.896207 0.000009 BFGS: 1499 17:57:51 -143.896207 0.000006 BFGS: 1500 17:57:52 -143.896207 0.000002 BFGS: 1501 17:57:53 -143.896207 0.000001 BFGS: 1502 17:57:55 -143.896207 0.000002 BFGS: 1503 17:57:57 -143.896207 0.000002 BFGS: 1504 17:57:58 -143.896207 0.000002 BFGS: 1505 17:58:00 -143.896207 0.000003 BFGS: 1506 17:58:01 -143.896207 0.000003 BFGS: 1507 17:58:02 -143.896207 0.000006 BFGS: 1508 17:58:03 -143.896207 0.000004 BFGS: 1509 17:58:05 -143.896207 0.000001 BFGS: 1510 17:58:06 -143.896207 0.000001 BFGS: 1511 17:58:07 -143.896207 0.000000 BFGS: 1512 17:58:08 -143.896207 0.000001 BFGS: 1513 17:58:10 -143.896207 0.000000 BFGS: 1514 17:58:11 -143.896207 0.000000 BFGS: 1515 17:58:13 -143.896207 0.000000 BFGS: 1516 17:58:14 -143.896207 0.000000 BFGS: 1517 17:58:15 -143.896207 0.000000 BFGS: 1518 17:58:16 -143.896207 0.000000 BFGS: 1519 17:58:18 -143.896207 0.000000 BFGS: 1520 17:58:20 -143.896207 0.000000 Minimization converged after 1520 steps. Maximum force component: 9.640783026359902e-09 eV/Angstrom Maximum stress component: 3.8142178803248885e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.15287635 0.00958859 0.92857353] [0.82948498 0.50958787 0.81594965] [0.04997361 0.38049525 0.69780551] [0.85766953 0.10118976 0.70136279] [0.70628201 0.27982129 0.56930574] [0.2062833 0.73273118 0.67521853] [0.35766961 0.91136377 0.54316128] [0.32948512 0.5029641 0.42857353] [0.54997322 0.63205786 0.54671728] [0.0608381 0.10220437 0.36440413] [0.14943415 0.30620439 0.22628565] [0.83292734 0.80620489 0.51823853] [0.43238786 0.13205744 0.19780551] [0.92152275 0.60220479 0.38011987] [0.93238826 0.88049482 0.04671728] [0.77607947 0.2327314 0.06930574] [0.62469195 0.41136293 0.20136279] [0.42152338 0.41034831 0.86440413] [0.33292733 0.2063483 0.72628565] [0.12469187 0.60118891 0.04316128] [0.27607817 0.7798215 0.17521853] [0.56083873 0.91034789 0.88011987] [0.64943414 0.70634779 0.01823853] [0.6528765 0.00296481 0.31594965] [0.99774322 0.52701456 0.72194818] [0.69573485 0.13482025 0.61889321] [0.19573521 0.87773214 0.62563099] [0.49774328 0.48553837 0.52257536] [0.14330624 0.23405513 0.41686378] [0.8390552 0.73405577 0.32766029] [0.48461826 0.98553813 0.22194818] [0.64330627 0.77849691 0.82766029] [0.28662627 0.63482055 0.12563099] [0.33905524 0.27849756 0.91686378] [0.78662662 0.37773244 0.11889321] [0.98461819 0.02701431 0.02257536]] cellpar = Cell([[5.299864111673336, 0.4135685581716878, 2.1582809171811044], [-0.6904939432136679, 6.727059871411775, 0.4065220688906545], [-1.7387828645300556, -0.44161432137802253, 4.354368620742564]]) forces = [[-2.88757644e-09 -2.97553871e-09 -2.46469473e-09] [ 2.83030840e-09 3.23831033e-09 2.40618284e-09] [ 1.12752640e-09 4.05527866e-09 9.66880645e-11] [-2.57680044e-09 -2.77931024e-09 -1.12697029e-09] [-1.91767878e-09 -4.74331117e-09 -7.78085544e-10] [-3.29895523e-09 3.15815381e-09 -7.34751525e-10] [-3.71883675e-09 -6.31730509e-10 -1.82276206e-09] [ 4.64063396e-09 1.72972098e-09 1.17750829e-09] [ 5.18618544e-10 -2.89272612e-09 4.53963495e-10] [ 1.76827335e-09 6.30133357e-11 5.55808357e-10] [-5.53991548e-10 -2.54701201e-09 1.88162681e-09] [ 9.17128548e-10 -1.69824699e-09 -1.86618182e-09] [-6.69149520e-10 -6.02377750e-09 -1.01183548e-09] [-2.25685569e-09 3.89140408e-09 -6.22904390e-10] [-6.87568546e-10 1.56486625e-09 5.06181950e-10] [ 2.37097645e-09 2.27212700e-09 9.32007178e-10] [ 2.65079077e-09 2.30259676e-09 2.08409612e-09] [-2.21020333e-09 -1.40808307e-09 -5.69201466e-10] [-8.16837004e-10 2.59471548e-10 1.73498812e-09] [ 3.50511033e-09 1.90636518e-09 1.09347102e-09] [ 2.43708684e-09 -3.08815189e-09 -3.77486211e-10] [ 2.57164771e-09 -3.83374850e-09 7.77698143e-10] [ 2.72972767e-10 4.08524209e-09 -1.74613287e-09] [-2.90575751e-09 -4.12380161e-09 -1.04015268e-09] [-7.23112967e-11 -7.14015183e-09 -7.29280046e-10] [ 3.94220647e-09 7.49911810e-09 -8.55532392e-11] [ 5.54943117e-09 -5.26047382e-10 3.77284541e-09] [-3.91145430e-09 1.81753174e-09 -2.88647798e-10] [-6.08306939e-10 2.26680396e-09 -2.40002430e-09] [-4.02025236e-10 -1.35230738e-09 2.29024391e-09] [ 7.11474547e-10 9.64078303e-09 2.69848032e-09] [-1.14776386e-09 -1.62631124e-09 4.90806043e-10] [-5.28602608e-09 -1.72782323e-09 -2.33410812e-10] [ 3.10275135e-09 2.29208653e-09 -2.75728041e-09] [-4.39000530e-09 -4.65708936e-09 -3.74555310e-09] [ 1.40113308e-09 1.73225314e-09 1.44833364e-09]] stress = [ 3.13674470e-10 3.62396574e-10 3.81421788e-10 -4.09815986e-12 -1.56989379e-11 1.32961316e-11] energy per atom = -3.9680725230432845 =============================================== 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.