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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 05:09:23 -138.878016 2.018519 BFGS: 1 05:09:23 -139.431294 0.931240 BFGS: 2 05:09:24 -139.613146 0.434910 BFGS: 3 05:09:24 -139.659054 0.289996 BFGS: 4 05:09:24 -139.693253 0.211597 BFGS: 5 05:09:25 -139.702542 0.164198 BFGS: 6 05:09:25 -139.715045 0.170593 BFGS: 7 05:09:25 -139.733420 0.248476 BFGS: 8 05:09:26 -139.774928 0.292392 BFGS: 9 05:09:26 -139.811912 0.319169 BFGS: 10 05:09:27 -139.842134 0.306413 BFGS: 11 05:09:27 -139.868844 0.232410 BFGS: 12 05:09:27 -139.896654 0.248873 BFGS: 13 05:09:28 -139.925137 0.242926 BFGS: 14 05:09:28 -139.943806 0.248469 BFGS: 15 05:09:29 -139.968156 0.245631 BFGS: 16 05:09:29 -139.988204 0.263209 BFGS: 17 05:09:29 -140.009637 0.279185 BFGS: 18 05:09:30 -140.033373 0.320536 BFGS: 19 05:09:30 -140.064691 0.318688 BFGS: 20 05:09:30 -140.095648 0.300873 BFGS: 21 05:09:31 -140.124007 0.339902 BFGS: 22 05:09:31 -140.163514 0.374186 BFGS: 23 05:09:31 -140.197027 0.399503 BFGS: 24 05:09:31 -140.229666 0.417119 BFGS: 25 05:09:32 -140.259651 0.430761 BFGS: 26 05:09:32 -140.288580 0.436131 BFGS: 27 05:09:32 -140.317813 0.437584 BFGS: 28 05:09:33 -140.350996 0.431929 BFGS: 29 05:09:33 -140.393074 0.430273 BFGS: 30 05:09:33 -140.442271 0.423398 BFGS: 31 05:09:34 -140.475179 0.419897 BFGS: 32 05:09:34 -140.514425 0.411612 BFGS: 33 05:09:34 -140.546247 0.404889 BFGS: 34 05:09:35 -140.598036 0.400976 BFGS: 35 05:09:35 -140.632476 0.388322 BFGS: 36 05:09:36 -140.668188 0.378002 BFGS: 37 05:09:36 -140.700929 0.367240 BFGS: 38 05:09:36 -140.732896 0.357099 BFGS: 39 05:09:37 -140.762309 0.344360 BFGS: 40 05:09:37 -140.796087 0.341915 BFGS: 41 05:09:37 -140.824774 0.341301 BFGS: 42 05:09:38 -140.854981 0.337521 BFGS: 43 05:09:38 -140.887367 0.334065 BFGS: 44 05:09:38 -140.920343 0.332392 BFGS: 45 05:09:39 -140.954483 0.325978 BFGS: 46 05:09:39 -140.982750 0.319412 BFGS: 47 05:09:39 -141.016323 0.311341 BFGS: 48 05:09:40 -141.045598 0.306370 BFGS: 49 05:09:40 -141.073086 0.297421 BFGS: 50 05:09:41 -141.100686 0.289534 BFGS: 51 05:09:41 -141.136604 0.282895 BFGS: 52 05:09:42 -141.171578 0.282685 BFGS: 53 05:09:42 -141.197789 0.280227 BFGS: 54 05:09:43 -141.225631 0.278886 BFGS: 55 05:09:43 -141.258419 0.275827 BFGS: 56 05:09:43 -141.286927 0.274640 BFGS: 57 05:09:44 -141.311829 0.276254 BFGS: 58 05:09:44 -141.342856 0.275279 BFGS: 59 05:09:45 -141.380018 0.282510 BFGS: 60 05:09:45 -141.408523 0.281577 BFGS: 61 05:09:46 -141.440096 0.285185 BFGS: 62 05:09:46 -141.473721 0.285822 BFGS: 63 05:09:46 -141.500517 0.287160 BFGS: 64 05:09:47 -141.525031 0.287423 BFGS: 65 05:09:47 -141.556152 0.286081 BFGS: 66 05:09:48 -141.585323 0.287589 BFGS: 67 05:09:48 -141.606561 0.290225 BFGS: 68 05:09:48 -141.633824 0.292081 BFGS: 69 05:09:49 -141.660443 0.293223 BFGS: 70 05:09:49 -141.682384 0.294179 BFGS: 71 05:09:50 -141.711619 0.294405 BFGS: 72 05:09:50 -141.741053 0.296140 BFGS: 73 05:09:51 -141.766310 0.294477 BFGS: 74 05:09:51 -141.789685 0.293142 BFGS: 75 05:09:51 -141.813877 0.291915 BFGS: 76 05:09:52 -141.844403 0.289232 BFGS: 77 05:09:52 -141.870743 0.284333 BFGS: 78 05:09:53 -141.893531 0.282284 BFGS: 79 05:09:53 -141.921344 0.275602 BFGS: 80 05:09:54 -141.940990 0.270595 BFGS: 81 05:09:54 -141.961701 0.262769 BFGS: 82 05:09:55 -141.984600 0.254474 BFGS: 83 05:09:55 -142.005637 0.245128 BFGS: 84 05:09:55 -142.028297 0.234202 BFGS: 85 05:09:56 -142.050980 0.221542 BFGS: 86 05:09:57 -142.074564 0.212415 BFGS: 87 05:09:57 -142.098510 0.201628 BFGS: 88 05:09:58 -142.117280 0.199589 BFGS: 89 05:09:58 -142.130695 0.195508 BFGS: 90 05:09:59 -142.146029 0.188053 BFGS: 91 05:10:00 -142.166001 0.182809 BFGS: 92 05:10:00 -142.177484 0.181000 BFGS: 93 05:10:01 -142.189788 0.170922 BFGS: 94 05:10:01 -142.201586 0.166331 BFGS: 95 05:10:02 -142.212656 0.155142 BFGS: 96 05:10:02 -142.230370 0.151260 BFGS: 97 05:10:03 -142.248968 0.145707 BFGS: 98 05:10:04 -142.264078 0.161932 BFGS: 99 05:10:04 -142.275646 0.173868 BFGS: 100 05:10:05 -142.287347 0.188284 BFGS: 101 05:10:05 -142.299599 0.198993 BFGS: 102 05:10:06 -142.313917 0.208971 BFGS: 103 05:10:06 -142.329580 0.214143 BFGS: 104 05:10:07 -142.353681 0.217670 BFGS: 105 05:10:08 -142.375702 0.213912 BFGS: 106 05:10:09 -142.395037 0.209930 BFGS: 107 05:10:09 -142.421820 0.197834 BFGS: 108 05:10:10 -142.390374 0.337769 BFGS: 109 05:10:10 -142.433346 0.301157 BFGS: 110 05:10:11 -142.449688 0.229862 BFGS: 111 05:10:11 -142.464373 0.177247 BFGS: 112 05:10:12 -142.494547 0.285947 BFGS: 113 05:10:13 -142.516883 0.414199 BFGS: 114 05:10:13 -142.553450 0.467706 BFGS: 115 05:10:14 -142.580585 0.362083 BFGS: 116 05:10:14 -142.594382 0.192324 BFGS: 117 05:10:14 -142.603305 0.237747 BFGS: 118 05:10:15 -142.599738 0.254348 BFGS: 119 05:10:15 -142.609118 0.237660 BFGS: 120 05:10:16 -142.614710 0.195930 BFGS: 121 05:10:16 -142.619600 0.140169 BFGS: 122 05:10:16 -142.625446 0.123390 BFGS: 123 05:10:17 -142.631832 0.114197 BFGS: 124 05:10:17 -142.639726 0.122386 BFGS: 125 05:10:18 -142.649615 0.147714 BFGS: 126 05:10:18 -142.664348 0.161371 BFGS: 127 05:10:19 -142.683290 0.163973 BFGS: 128 05:10:19 -142.693936 0.164748 BFGS: 129 05:10:20 -142.700330 0.160184 BFGS: 130 05:10:20 -142.706437 0.144092 BFGS: 131 05:10:21 -142.712379 0.128039 BFGS: 132 05:10:22 -142.717674 0.118738 BFGS: 133 05:10:22 -142.726064 0.111415 BFGS: 134 05:10:22 -142.729828 0.084973 BFGS: 135 05:10:23 -142.735220 0.090823 BFGS: 136 05:10:24 -142.742065 0.101169 BFGS: 137 05:10:24 -142.745675 0.113855 BFGS: 138 05:10:25 -142.750411 0.109473 BFGS: 139 05:10:26 -142.754931 0.092338 BFGS: 140 05:10:26 -142.755821 0.101412 BFGS: 141 05:10:27 -142.761885 0.108141 BFGS: 142 05:10:27 -142.764998 0.137077 BFGS: 143 05:10:28 -142.760594 0.123655 BFGS: 144 05:10:29 -142.758365 0.084195 BFGS: 145 05:10:30 -142.759874 0.080668 BFGS: 146 05:10:30 -142.758875 0.084169 BFGS: 147 05:10:32 -142.761430 0.103512 BFGS: 148 05:10:32 -142.770180 0.133599 BFGS: 149 05:10:33 -142.775962 0.142372 BFGS: 150 05:10:35 -142.781672 0.146402 BFGS: 151 05:10:36 -142.784586 0.144318 BFGS: 152 05:10:37 -142.789457 0.139361 BFGS: 153 05:10:38 -142.794037 0.132163 BFGS: 154 05:10:39 -142.796711 0.141218 BFGS: 155 05:10:41 -142.800790 0.146008 BFGS: 156 05:10:43 -142.810134 0.150109 BFGS: 157 05:10:45 -142.817633 0.148970 BFGS: 158 05:10:47 -142.822098 0.144852 BFGS: 159 05:10:50 -142.830433 0.138792 BFGS: 160 05:10:54 -142.839827 0.133596 BFGS: 161 05:10:56 -142.847207 0.128186 BFGS: 162 05:11:01 -142.850409 0.117631 BFGS: 163 05:11:04 -142.852172 0.115013 BFGS: 164 05:11:09 -142.851307 0.111587 BFGS: 165 05:11:15 -142.853676 0.109932 BFGS: 166 05:11:23 -142.858432 0.110266 BFGS: 167 05:11:30 -142.864947 0.115955 BFGS: 168 05:11:34 -142.870934 0.117152 BFGS: 169 05:11:39 -142.876153 0.122554 BFGS: 170 05:11:44 -142.880223 0.120677 BFGS: 171 05:11:47 -142.895027 0.124053 BFGS: 172 05:11:51 -142.908821 0.114099 BFGS: 173 05:12:00 -142.914783 0.113497 BFGS: 174 05:12:10 -142.915880 0.109451 BFGS: 175 05:12:16 -142.920655 0.110041 BFGS: 176 05:12:21 -142.922468 0.111375 BFGS: 177 05:12:26 -142.925158 0.120315 BFGS: 178 05:12:29 -142.918863 0.131101 BFGS: 179 05:12:37 -142.917561 0.141346 BFGS: 180 05:12:46 -142.924913 0.151197 BFGS: 181 05:12:51 -142.936263 0.159093 BFGS: 182 05:12:54 -142.940397 0.166448 BFGS: 183 05:13:01 -142.944039 0.174552 BFGS: 184 05:13:06 -142.949369 0.177172 BFGS: 185 05:13:14 -142.952533 0.180403 BFGS: 186 05:13:23 -142.958351 0.182477 BFGS: 187 05:13:31 -142.964878 0.183956 BFGS: 188 05:13:41 -142.972218 0.184047 BFGS: 189 05:13:51 -142.978646 0.186385 BFGS: 190 05:14:00 -142.992368 0.185351 BFGS: 191 05:14:07 -143.002157 0.188378 BFGS: 192 05:14:13 -143.008613 0.187942 BFGS: 193 05:14:19 -143.015596 0.189364 BFGS: 194 05:14:28 -143.022105 0.188036 BFGS: 195 05:14:31 -143.028342 0.190725 BFGS: 196 05:14:36 -143.033715 0.189377 BFGS: 197 05:14:39 -143.050478 0.188069 BFGS: 198 05:14:46 -143.066509 0.186370 BFGS: 199 05:14:51 -143.071534 0.188014 BFGS: 200 05:14:59 -143.079118 0.188990 BFGS: 201 05:15:07 -143.086261 0.189672 BFGS: 202 05:15:13 -143.093622 0.187683 BFGS: 203 05:15:18 -143.098432 0.188434 BFGS: 204 05:15:24 -143.103094 0.187799 BFGS: 205 05:15:28 -143.107977 0.187603 BFGS: 206 05:15:31 -143.114972 0.186476 BFGS: 207 05:15:39 -143.123765 0.183862 BFGS: 208 05:15:42 -143.129711 0.181776 BFGS: 209 05:15:45 -143.138489 0.176472 BFGS: 210 05:15:48 -143.142386 0.174286 BFGS: 211 05:15:54 -143.142550 0.169712 BFGS: 212 05:15:57 -143.156456 0.165667 BFGS: 213 05:16:00 -143.162369 0.161588 BFGS: 214 05:16:04 -143.172127 0.155744 BFGS: 215 05:16:10 -143.177814 0.150919 BFGS: 216 05:16:17 -143.183150 0.144366 BFGS: 217 05:16:20 -143.190637 0.138644 BFGS: 218 05:16:29 -143.197975 0.132075 BFGS: 219 05:16:36 -143.205879 0.126854 BFGS: 220 05:16:39 -143.213067 0.120864 BFGS: 221 05:16:44 -143.217669 0.116393 BFGS: 222 05:16:47 -143.222196 0.109751 BFGS: 223 05:16:50 -143.226493 0.107734 BFGS: 224 05:16:52 -143.231315 0.112951 BFGS: 225 05:16:56 -143.238362 0.118439 BFGS: 226 05:17:01 -143.243125 0.124475 BFGS: 227 05:17:07 -143.245224 0.128965 BFGS: 228 05:17:10 -143.248996 0.133954 BFGS: 229 05:17:16 -143.253382 0.137629 BFGS: 230 05:17:21 -143.258040 0.141485 BFGS: 231 05:17:25 -143.264180 0.144562 BFGS: 232 05:17:29 -143.270405 0.147478 BFGS: 233 05:17:35 -143.275131 0.149629 BFGS: 234 05:17:45 -143.278516 0.150760 BFGS: 235 05:17:54 -143.283759 0.150909 BFGS: 236 05:17:58 -143.285319 0.150276 BFGS: 237 05:18:03 -143.289381 0.148824 BFGS: 238 05:18:07 -143.292338 0.146694 BFGS: 239 05:18:10 -143.294782 0.141802 BFGS: 240 05:18:14 -143.298579 0.144605 BFGS: 241 05:18:18 -143.351955 0.295632 BFGS: 242 05:18:21 -143.359342 0.293893 BFGS: 243 05:18:27 -143.368159 0.293676 BFGS: 244 05:18:35 -143.373641 0.287094 BFGS: 245 05:18:40 -143.384787 0.282904 BFGS: 246 05:18:41 -143.390682 0.275773 BFGS: 247 05:18:43 -143.394742 0.266095 BFGS: 248 05:18:46 -143.448538 0.286242 BFGS: 249 05:18:50 -143.453046 0.299803 BFGS: 250 05:18:54 -143.457440 0.300903 BFGS: 251 05:18:57 -143.456999 0.298175 BFGS: 252 05:18:58 -143.465186 0.289773 BFGS: 253 05:19:00 -143.467308 0.283233 BFGS: 254 05:19:03 -143.475316 0.268701 BFGS: 255 05:19:07 -143.484157 0.254596 BFGS: 256 05:19:09 -143.494147 0.236378 BFGS: 257 05:19:12 -143.495741 0.222747 BFGS: 258 05:19:16 -143.503612 0.219325 BFGS: 259 05:19:21 -143.508667 0.209446 BFGS: 260 05:19:24 -143.517359 0.220348 BFGS: 261 05:19:28 -143.527909 0.230461 BFGS: 262 05:19:31 -143.537193 0.244942 BFGS: 263 05:19:38 -143.541226 0.256035 BFGS: 264 05:19:40 -143.545156 0.266591 BFGS: 265 05:19:44 -143.548782 0.281656 BFGS: 266 05:19:47 -143.552453 0.288864 BFGS: 267 05:19:50 -143.556381 0.303510 BFGS: 268 05:19:52 -143.553009 0.306422 BFGS: 269 05:19:54 -143.558102 0.315733 BFGS: 270 05:20:00 -143.563321 0.316727 BFGS: 271 05:20:04 -143.569282 0.324382 BFGS: 272 05:20:05 -143.571995 0.321949 BFGS: 273 05:20:06 -143.578256 0.322842 BFGS: 274 05:20:10 -143.581223 0.320218 BFGS: 275 05:20:14 -143.583514 0.315633 BFGS: 276 05:20:21 -143.587618 0.312067 BFGS: 277 05:20:25 -143.577938 0.310942 BFGS: 278 05:20:26 -143.575462 0.309743 BFGS: 279 05:20:28 -143.579511 0.305000 BFGS: 280 05:20:33 -143.582927 0.300998 BFGS: 281 05:20:36 -143.587245 0.292038 BFGS: 282 05:20:38 -143.591237 0.282827 BFGS: 283 05:20:42 -143.595119 0.271417 BFGS: 284 05:20:45 -143.605366 0.255173 BFGS: 285 05:20:47 -143.612857 0.243648 BFGS: 286 05:20:49 -143.614391 0.227422 BFGS: 287 05:20:53 -143.615517 0.203994 BFGS: 288 05:20:56 -143.618587 0.187392 BFGS: 289 05:20:59 -143.622972 0.165835 BFGS: 290 05:21:02 -143.624282 0.171802 BFGS: 291 05:21:04 -143.626801 0.191841 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9752 08:36:09 -143.896207 0.000013 BFGS: 9753 08:36:14 -143.896207 0.000016 BFGS: 9754 08:36:14 -143.896207 0.000013 BFGS: 9755 08:36:16 -143.896207 0.000034 BFGS: 9756 08:36:17 -143.896207 0.000013 BFGS: 9757 08:36:18 -143.896207 0.000016 BFGS: 9758 08:36:19 -143.896207 0.000013 BFGS: 9759 08:36:20 -143.896207 0.000034 BFGS: 9760 08:36:21 -143.896207 0.000013 BFGS: 9761 08:36:21 -143.896207 0.000017 BFGS: 9762 08:36:23 -143.896207 0.000013 BFGS: 9763 08:36:24 -143.896207 0.000032 BFGS: 9764 08:36:26 -143.896207 0.000013 BFGS: 9765 08:36:26 -143.896207 0.000016 BFGS: 9766 08:36:28 -143.896207 0.000013 BFGS: 9767 08:36:29 -143.896207 0.000033 BFGS: 9768 08:36:30 -143.896207 0.000013 BFGS: 9769 08:36:31 -143.896207 0.000016 BFGS: 9770 08:36:32 -143.896207 0.000013 BFGS: 9771 08:36:32 -143.896207 0.000033 BFGS: 9772 08:36:33 -143.896207 0.000012 BFGS: 9773 08:36:33 -143.896207 0.000016 BFGS: 9774 08:36:34 -143.896207 0.000013 BFGS: 9775 08:36:34 -143.896207 0.000035 BFGS: 9776 08:36:36 -143.896207 0.000014 BFGS: 9777 08:36:37 -143.896207 0.000017 BFGS: 9778 08:36:38 -143.896207 0.000013 BFGS: 9779 08:36:39 -143.896207 0.000032 BFGS: 9780 08:36:40 -143.896207 0.000012 BFGS: 9781 08:36:41 -143.896207 0.000016 BFGS: 9782 08:36:42 -143.896207 0.000013 BFGS: 9783 08:36:44 -143.896207 0.000034 BFGS: 9784 08:36:45 -143.896207 0.000013 BFGS: 9785 08:36:46 -143.896207 0.000016 BFGS: 9786 08:36:53 -143.896207 0.000013 BFGS: 9787 08:36:54 -143.896207 0.000033 BFGS: 9788 08:36:55 -143.896207 0.000013 BFGS: 9789 08:36:56 -143.896207 0.000016 BFGS: 9790 08:36:56 -143.896207 0.000013 BFGS: 9791 08:36:58 -143.896207 0.000033 BFGS: 9792 08:37:00 -143.896207 0.000013 BFGS: 9793 08:37:01 -143.896207 0.000017 BFGS: 9794 08:37:02 -143.896207 0.000013 BFGS: 9795 08:37:02 -143.896207 0.000032 BFGS: 9796 08:37:03 -143.896207 0.000013 BFGS: 9797 08:37:05 -143.896207 0.000016 BFGS: 9798 08:37:06 -143.896207 0.000013 BFGS: 9799 08:37:07 -143.896207 0.000031 BFGS: 9800 08:37:08 -143.896207 0.000013 BFGS: 9801 08:37:09 -143.896207 0.000017 BFGS: 9802 08:37:11 -143.896207 0.000013 BFGS: 9803 08:37:12 -143.896207 0.000031 BFGS: 9804 08:37:13 -143.896207 0.000012 BFGS: 9805 08:37:14 -143.896207 0.000016 BFGS: 9806 08:37:16 -143.896207 0.000013 BFGS: 9807 08:37:17 -143.896207 0.000034 BFGS: 9808 08:37:18 -143.896207 0.000012 BFGS: 9809 08:37:19 -143.896207 0.000016 BFGS: 9810 08:37:20 -143.896207 0.000013 BFGS: 9811 08:37:21 -143.896207 0.000034 BFGS: 9812 08:37:22 -143.896207 0.000014 BFGS: 9813 08:37:24 -143.896207 0.000017 BFGS: 9814 08:37:27 -143.896207 0.000013 BFGS: 9815 08:37:30 -143.896207 0.000031 BFGS: 9816 08:37:30 -143.896207 0.000012 BFGS: 9817 08:37:31 -143.896207 0.000016 BFGS: 9818 08:37:32 -143.896207 0.000013 BFGS: 9819 08:37:33 -143.896207 0.000034 BFGS: 9820 08:37:33 -143.896207 0.000012 BFGS: 9821 08:37:34 -143.896207 0.000016 BFGS: 9822 08:37:35 -143.896207 0.000013 BFGS: 9823 08:37:35 -143.896207 0.000035 BFGS: 9824 08:37:38 -143.896207 0.000013 BFGS: 9825 08:37:39 -143.896207 0.000016 BFGS: 9826 08:37:42 -143.896207 0.000013 BFGS: 9827 08:37:43 -143.896207 0.000034 BFGS: 9828 08:37:44 -143.896207 0.000013 BFGS: 9829 08:37:46 -143.896207 0.000016 BFGS: 9830 08:37:47 -143.896207 0.000013 BFGS: 9831 08:37:47 -143.896207 0.000034 BFGS: 9832 08:37:48 -143.896207 0.000013 BFGS: 9833 08:37:49 -143.896207 0.000017 BFGS: 9834 08:37:51 -143.896207 0.000013 BFGS: 9835 08:37:52 -143.896207 0.000030 BFGS: 9836 08:37:53 -143.896207 0.000013 BFGS: 9837 08:37:54 -143.896207 0.000017 BFGS: 9838 08:37:55 -143.896207 0.000013 BFGS: 9839 08:37:56 -143.896207 0.000031 BFGS: 9840 08:37:57 -143.896207 0.000012 BFGS: 9841 08:37:57 -143.896207 0.000016 BFGS: 9842 08:37:58 -143.896207 0.000013 BFGS: 9843 08:37:59 -143.896207 0.000032 BFGS: 9844 08:38:00 -143.896207 0.000013 BFGS: 9845 08:38:01 -143.896207 0.000016 BFGS: 9846 08:38:02 -143.896207 0.000013 BFGS: 9847 08:38:03 -143.896207 0.000031 BFGS: 9848 08:38:04 -143.896207 0.000013 BFGS: 9849 08:38:06 -143.896207 0.000016 BFGS: 9850 08:38:07 -143.896207 0.000013 BFGS: 9851 08:38:09 -143.896207 0.000032 BFGS: 9852 08:38:10 -143.896207 0.000012 BFGS: 9853 08:38:12 -143.896207 0.000016 BFGS: 9854 08:38:13 -143.896207 0.000013 BFGS: 9855 08:38:15 -143.896207 0.000032 BFGS: 9856 08:38:16 -143.896207 0.000013 BFGS: 9857 08:38:17 -143.896207 0.000017 BFGS: 9858 08:38:19 -143.896207 0.000013 BFGS: 9859 08:38:20 -143.896207 0.000030 BFGS: 9860 08:38:20 -143.896207 0.000012 BFGS: 9861 08:38:21 -143.896207 0.000016 BFGS: 9862 08:38:23 -143.896207 0.000013 BFGS: 9863 08:38:25 -143.896207 0.000032 BFGS: 9864 08:38:25 -143.896207 0.000012 BFGS: 9865 08:38:27 -143.896207 0.000016 BFGS: 9866 08:38:27 -143.896207 0.000013 BFGS: 9867 08:38:28 -143.896207 0.000034 BFGS: 9868 08:38:28 -143.896207 0.000013 BFGS: 9869 08:38:29 -143.896207 0.000016 BFGS: 9870 08:38:30 -143.896207 0.000013 BFGS: 9871 08:38:31 -143.896207 0.000032 BFGS: 9872 08:38:32 -143.896207 0.000013 BFGS: 9873 08:38:32 -143.896207 0.000017 BFGS: 9874 08:38:33 -143.896207 0.000013 BFGS: 9875 08:38:33 -143.896207 0.000031 BFGS: 9876 08:38:34 -143.896207 0.000013 BFGS: 9877 08:38:34 -143.896207 0.000017 BFGS: 9878 08:38:35 -143.896207 0.000013 BFGS: 9879 08:38:36 -143.896207 0.000030 BFGS: 9880 08:38:39 -143.896207 0.000012 BFGS: 9881 08:38:39 -143.896207 0.000017 BFGS: 9882 08:38:40 -143.896207 0.000013 BFGS: 9883 08:38:41 -143.896207 0.000030 BFGS: 9884 08:38:42 -143.896207 0.000012 BFGS: 9885 08:38:44 -143.896207 0.000017 BFGS: 9886 08:38:46 -143.896207 0.000013 BFGS: 9887 08:38:47 -143.896207 0.000030 BFGS: 9888 08:38:48 -143.896207 0.000012 BFGS: 9889 08:38:48 -143.896207 0.000017 BFGS: 9890 08:38:48 -143.896207 0.000013 BFGS: 9891 08:38:49 -143.896207 0.000030 BFGS: 9892 08:38:49 -143.896207 0.000012 BFGS: 9893 08:38:50 -143.896207 0.000016 BFGS: 9894 08:38:50 -143.896207 0.000013 BFGS: 9895 08:38:51 -143.896207 0.000031 BFGS: 9896 08:38:52 -143.896207 0.000012 BFGS: 9897 08:38:53 -143.896207 0.000016 BFGS: 9898 08:38:53 -143.896207 0.000013 BFGS: 9899 08:38:54 -143.896207 0.000032 BFGS: 9900 08:38:56 -143.896207 0.000013 BFGS: 9901 08:38:57 -143.896207 0.000016 BFGS: 9902 08:38:58 -143.896207 0.000013 BFGS: 9903 08:39:00 -143.896207 0.000031 BFGS: 9904 08:39:01 -143.896207 0.000012 BFGS: 9905 08:39:02 -143.896207 0.000016 BFGS: 9906 08:39:03 -143.896207 0.000013 BFGS: 9907 08:39:04 -143.896207 0.000030 BFGS: 9908 08:39:05 -143.896207 0.000012 BFGS: 9909 08:39:05 -143.896207 0.000016 BFGS: 9910 08:39:06 -143.896207 0.000013 BFGS: 9911 08:39:08 -143.896207 0.000032 BFGS: 9912 08:39:09 -143.896207 0.000012 BFGS: 9913 08:39:10 -143.896207 0.000016 BFGS: 9914 08:39:10 -143.896207 0.000013 BFGS: 9915 08:39:11 -143.896207 0.000032 BFGS: 9916 08:39:12 -143.896207 0.000013 BFGS: 9917 08:39:15 -143.896207 0.000017 BFGS: 9918 08:39:15 -143.896207 0.000013 BFGS: 9919 08:39:16 -143.896207 0.000029 BFGS: 9920 08:39:16 -143.896207 0.000012 BFGS: 9921 08:39:17 -143.896207 0.000016 BFGS: 9922 08:39:17 -143.896207 0.000013 BFGS: 9923 08:39:19 -143.896207 0.000031 BFGS: 9924 08:39:21 -143.896207 0.000013 BFGS: 9925 08:39:23 -143.896207 0.000017 BFGS: 9926 08:39:25 -143.896207 0.000013 BFGS: 9927 08:39:26 -143.896207 0.000029 BFGS: 9928 08:39:28 -143.896207 0.000012 BFGS: 9929 08:39:29 -143.896207 0.000017 BFGS: 9930 08:39:31 -143.896207 0.000013 BFGS: 9931 08:39:33 -143.896207 0.000029 BFGS: 9932 08:39:33 -143.896207 0.000012 BFGS: 9933 08:39:34 -143.896207 0.000016 BFGS: 9934 08:39:35 -143.896207 0.000013 BFGS: 9935 08:39:36 -143.896207 0.000031 BFGS: 9936 08:39:40 -143.896207 0.000012 BFGS: 9937 08:39:41 -143.896207 0.000015 BFGS: 9938 08:39:42 -143.896207 0.000013 BFGS: 9939 08:39:44 -143.896207 0.000034 BFGS: 9940 08:39:46 -143.896207 0.000013 BFGS: 9941 08:39:47 -143.896207 0.000016 BFGS: 9942 08:39:48 -143.896207 0.000013 BFGS: 9943 08:39:51 -143.896207 0.000031 BFGS: 9944 08:39:52 -143.896207 0.000013 BFGS: 9945 08:39:53 -143.896207 0.000017 BFGS: 9946 08:39:54 -143.896207 0.000013 BFGS: 9947 08:39:55 -143.896207 0.000028 BFGS: 9948 08:39:56 -143.896207 0.000012 BFGS: 9949 08:39:57 -143.896207 0.000016 BFGS: 9950 08:39:59 -143.896207 0.000013 BFGS: 9951 08:40:03 -143.896207 0.000030 BFGS: 9952 08:40:03 -143.896207 0.000012 BFGS: 9953 08:40:07 -143.896207 0.000017 BFGS: 9954 08:40:09 -143.896207 0.000013 BFGS: 9955 08:40:09 -143.896207 0.000030 BFGS: 9956 08:40:10 -143.896207 0.000012 BFGS: 9957 08:40:11 -143.896207 0.000017 BFGS: 9958 08:40:13 -143.896207 0.000013 BFGS: 9959 08:40:13 -143.896207 0.000029 BFGS: 9960 08:40:14 -143.896207 0.000012 BFGS: 9961 08:40:14 -143.896207 0.000016 BFGS: 9962 08:40:16 -143.896207 0.000013 BFGS: 9963 08:40:16 -143.896207 0.000031 BFGS: 9964 08:40:18 -143.896207 0.000013 BFGS: 9965 08:40:18 -143.896207 0.000017 BFGS: 9966 08:40:19 -143.896207 0.000013 BFGS: 9967 08:40:21 -143.896207 0.000029 BFGS: 9968 08:40:22 -143.896207 0.000011 BFGS: 9969 08:40:24 -143.896207 0.000015 BFGS: 9970 08:40:24 -143.896207 0.000013 BFGS: 9971 08:40:25 -143.896207 0.000033 BFGS: 9972 08:40:26 -143.896207 0.000013 BFGS: 9973 08:40:26 -143.896207 0.000017 BFGS: 9974 08:40:27 -143.896207 0.000013 BFGS: 9975 08:40:29 -143.896207 0.000028 BFGS: 9976 08:40:30 -143.896207 0.000012 BFGS: 9977 08:40:30 -143.896207 0.000017 BFGS: 9978 08:40:32 -143.896207 0.000013 BFGS: 9979 08:40:33 -143.896207 0.000029 BFGS: 9980 08:40:34 -143.896207 0.000011 BFGS: 9981 08:40:35 -143.896207 0.000015 BFGS: 9982 08:40:37 -143.896207 0.000013 BFGS: 9983 08:40:37 -143.896207 0.000034 BFGS: 9984 08:40:38 -143.896207 0.000013 BFGS: 9985 08:40:39 -143.896207 0.000016 BFGS: 9986 08:40:39 -143.896207 0.000013 BFGS: 9987 08:40:41 -143.896207 0.000031 BFGS: 9988 08:40:41 -143.896207 0.000012 BFGS: 9989 08:40:42 -143.896207 0.000015 BFGS: 9990 08:40:42 -143.896207 0.000013 BFGS: 9991 08:40:43 -143.896207 0.000034 BFGS: 9992 08:40:43 -143.896207 0.000013 BFGS: 9993 08:40:44 -143.896207 0.000016 BFGS: 9994 08:40:45 -143.896207 0.000013 BFGS: 9995 08:40:46 -143.896207 0.000029 BFGS: 9996 08:40:47 -143.896207 0.000012 BFGS: 9997 08:40:48 -143.896207 0.000016 BFGS: 9998 08:40:50 -143.896207 0.000013 BFGS: 9999 08:40:51 -143.896207 0.000030 BFGS: 10000 08:40:54 -143.896207 0.000013 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.473457184709976e-05 eV/Angstrom Maximum stress component: 8.402501659176606e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.16166473 0.00332776 0.93134671] [0.83827328 0.50332735 0.81872297] [0.05876165 0.37423452 0.70057857] [0.86645774 0.09492853 0.7041355 ] [0.71507047 0.27356052 0.5720789 ] [0.21507081 0.72647053 0.67799123] [0.36645791 0.90510265 0.54593421] [0.33827334 0.4967037 0.43134682] [0.55876178 0.62579666 0.54949108] [0.06962633 0.09594384 0.36717672] [0.15822262 0.29994413 0.22905898] [0.84171564 0.7999437 0.52101149] [0.44117654 0.12579727 0.20057918] [0.93031087 0.59594382 0.38289246] [0.94117654 0.87423398 0.04949024] [0.78486712 0.22647046 0.07207832] [0.63348053 0.4051024 0.20413598] [0.43031121 0.40408779 0.86717747] [0.34171577 0.20008782 0.72905855] [0.13348024 0.59492832 0.04593402] [0.28486643 0.77356067 0.17799167] [0.56962637 0.90408699 0.88289304] [0.6582223 0.70008688 0.02101134] [0.66166446 0.99670347 0.31872284] [0.00653139 0.52075381 0.72472106] [0.70452316 0.12855937 0.62166587] [0.20452337 0.87147162 0.62840396] [0.50653149 0.47927734 0.52534853] [0.15209447 0.22779448 0.41963686] [0.84784335 0.72779485 0.33043311] [0.49340621 0.97927772 0.22472117] [0.65209454 0.77223637 0.83043331] [0.29541459 0.62855984 0.1284039 ] [0.3478435 0.27223676 0.91963686] [0.79541498 0.37147133 0.12166614] [0.99340642 0.02075351 0.02534826]] cellpar = Cell([[5.287742038898604, 0.48541136110024735, 2.1730003108803024], [-0.8649945595853401, 6.691408331852042, 0.6101040134397788], [-1.7258815152230729, -0.6186205923235719, 4.337920536597031]]) forces = [[-2.05485748e-06 -1.68612060e-07 -1.37685164e-06] [ 1.11230683e-06 -9.53927772e-07 2.45499843e-06] [ 2.74500351e-06 -4.68733115e-06 1.13290425e-07] [ 9.20370359e-07 -1.99025933e-06 2.23516339e-07] [ 1.49673709e-06 -9.40456290e-06 -5.88409476e-07] [-1.72287805e-06 7.59714848e-06 2.17944498e-07] [ 8.67347542e-07 4.06845698e-06 6.02704325e-07] [ 1.00483291e-07 -8.45116656e-07 -4.34111175e-07] [ 1.01527037e-06 4.91881685e-06 6.29054061e-07] [ 5.51188583e-07 -4.29301941e-06 -4.42830141e-07] [-1.83136308e-07 -9.76225614e-06 -3.34606039e-06] [-1.19943142e-06 9.35070488e-06 1.30225678e-06] [ 1.03876728e-06 -6.35952936e-06 -1.34059047e-08] [ 1.47378349e-06 2.16525260e-06 4.16612539e-07] [-4.26345049e-07 6.12130591e-06 9.69432257e-07] [-2.30513935e-07 -4.88776462e-06 5.51159943e-07] [ 1.00468470e-06 -2.56065234e-06 -1.39098919e-06] [ 6.86615518e-07 -2.70322067e-06 -3.09172513e-07] [ 7.42431433e-07 -9.67043383e-06 -2.90752818e-06] [-1.52582813e-06 3.20861092e-06 1.40176972e-07] [-7.49234967e-07 7.38868346e-06 4.96339244e-07] [-1.95003241e-06 5.30999218e-06 -2.50432188e-07] [-1.98576976e-06 7.85069381e-06 1.10120528e-06] [ 8.67401198e-07 1.37710943e-06 -3.57747716e-07] [-2.39292057e-06 -2.33619519e-06 6.23588472e-07] [-3.56822369e-06 1.15136724e-05 1.36943543e-06] [-3.23945756e-07 -1.11696130e-05 5.82639714e-07] [-8.50030376e-07 1.89808153e-06 -1.15971484e-06] [-8.69495264e-07 1.47345718e-05 3.75431740e-06] [ 9.80166357e-07 -1.24437697e-05 -1.87114076e-07] [ 5.63794697e-07 -1.15413070e-06 4.95928381e-08] [ 2.68128022e-06 -1.45459874e-05 -2.95599853e-06] [ 2.60098379e-06 -9.57009905e-06 5.39031114e-07] [-3.51363261e-06 1.14616200e-05 2.80638097e-06] [ 1.12916480e-08 1.05309305e-05 -2.87152056e-06] [ 2.08636790e-06 1.08294854e-08 -3.51790510e-07]] stress = [ 6.44484929e-09 8.90955414e-09 -2.50153085e-08 4.03460707e-08 -2.79923458e-09 -8.40250166e-08] energy per atom = -3.9680725230424128 =============================================== 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.