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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 22:21:18 -138.087857 0.568338 BFGS: 1 22:21:19 -138.147193 0.346446 BFGS: 2 22:21:20 -138.189573 0.109698 BFGS: 3 22:21:20 -138.192540 0.067023 BFGS: 4 22:21:21 -138.194632 0.073201 BFGS: 5 22:21:22 -138.199345 0.111673 BFGS: 6 22:21:22 -138.206525 0.151819 BFGS: 7 22:21:23 -138.213765 0.147807 BFGS: 8 22:21:24 -138.217675 0.082723 BFGS: 9 22:21:26 -138.219511 0.072151 BFGS: 10 22:21:27 -138.221056 0.083235 BFGS: 11 22:21:28 -138.223953 0.114959 BFGS: 12 22:21:29 -138.227019 0.103539 BFGS: 13 22:21:30 -138.229011 0.065057 BFGS: 14 22:21:31 -138.230136 0.049459 BFGS: 15 22:21:32 -138.230700 0.035531 BFGS: 16 22:21:33 -138.231268 0.038859 BFGS: 17 22:21:34 -138.231890 0.041710 BFGS: 18 22:21:35 -138.232614 0.060264 BFGS: 19 22:21:36 -138.233675 0.069867 BFGS: 20 22:21:40 -138.235006 0.069175 BFGS: 21 22:21:43 -138.236071 0.044280 BFGS: 22 22:21:44 -138.236622 0.032412 BFGS: 23 22:21:46 -138.237013 0.031311 BFGS: 24 22:21:48 -138.237597 0.047408 BFGS: 25 22:21:49 -138.238586 0.067530 BFGS: 26 22:21:50 -138.239786 0.067196 BFGS: 27 22:21:51 -138.240715 0.046516 BFGS: 28 22:21:53 -138.241229 0.036840 BFGS: 29 22:21:53 -138.241603 0.038881 BFGS: 30 22:21:55 -138.242169 0.044661 BFGS: 31 22:21:56 -138.242885 0.051959 BFGS: 32 22:21:58 -138.243632 0.065380 BFGS: 33 22:21:59 -138.244298 0.072833 BFGS: 34 22:22:00 -138.245060 0.075347 BFGS: 35 22:22:01 -138.246067 0.070294 BFGS: 36 22:22:02 -138.247236 0.052513 BFGS: 37 22:22:02 -138.248192 0.038670 BFGS: 38 22:22:03 -138.248840 0.040352 BFGS: 39 22:22:04 -138.249393 0.041385 BFGS: 40 22:22:05 -138.250145 0.045783 BFGS: 41 22:22:07 -138.251142 0.054815 BFGS: 42 22:22:08 -138.252198 0.054954 BFGS: 43 22:22:08 -138.253037 0.043104 BFGS: 44 22:22:09 -138.253739 0.042438 BFGS: 45 22:22:10 -138.254355 0.040590 BFGS: 46 22:22:11 -138.254853 0.036322 BFGS: 47 22:22:12 -138.255376 0.044038 BFGS: 48 22:22:13 -138.255962 0.039667 BFGS: 49 22:22:14 -138.256544 0.038827 BFGS: 50 22:22:15 -138.256998 0.036060 BFGS: 51 22:22:16 -138.257335 0.037228 BFGS: 52 22:22:17 -138.257764 0.045064 BFGS: 53 22:22:18 -138.258367 0.056132 BFGS: 54 22:22:20 -138.259104 0.051397 BFGS: 55 22:22:21 -138.259662 0.029353 BFGS: 56 22:22:22 -138.260007 0.031518 BFGS: 57 22:22:23 -138.260290 0.031670 BFGS: 58 22:22:25 -138.260703 0.036507 BFGS: 59 22:22:26 -138.261201 0.039134 BFGS: 60 22:22:27 -138.261660 0.033837 BFGS: 61 22:22:29 -138.261923 0.027937 BFGS: 62 22:22:30 -138.262140 0.024840 BFGS: 63 22:22:31 -138.262409 0.024755 BFGS: 64 22:22:33 -138.262724 0.026550 BFGS: 65 22:22:35 -138.263014 0.024810 BFGS: 66 22:22:36 -138.263317 0.033786 BFGS: 67 22:22:38 -138.263693 0.042741 BFGS: 68 22:22:39 -138.264365 0.049372 BFGS: 69 22:22:40 -138.265395 0.064077 BFGS: 70 22:22:41 -138.266636 0.080174 BFGS: 71 22:22:42 -138.267987 0.085781 BFGS: 72 22:22:43 -138.269299 0.075752 BFGS: 73 22:22:44 -138.270388 0.049189 BFGS: 74 22:22:45 -138.270944 0.028877 BFGS: 75 22:22:46 -138.271162 0.023880 BFGS: 76 22:22:48 -138.271403 0.023587 BFGS: 77 22:22:49 -138.271599 0.028677 BFGS: 78 22:22:49 -138.271947 0.040881 BFGS: 79 22:22:51 -138.272437 0.045761 BFGS: 80 22:22:53 -138.273057 0.043637 BFGS: 81 22:22:55 -138.273734 0.051950 BFGS: 82 22:22:56 -138.274388 0.056893 BFGS: 83 22:22:59 -138.275257 0.057832 BFGS: 84 22:23:00 -138.276382 0.057621 BFGS: 85 22:23:02 -138.277439 0.047308 BFGS: 86 22:23:03 -138.278098 0.033842 BFGS: 87 22:23:04 -138.278558 0.037089 BFGS: 88 22:23:06 -138.279012 0.040488 BFGS: 89 22:23:07 -138.279591 0.047377 BFGS: 90 22:23:09 -138.280251 0.049149 BFGS: 91 22:23:10 -138.280889 0.036931 BFGS: 92 22:23:11 -138.281453 0.038996 BFGS: 93 22:23:12 -138.281991 0.038763 BFGS: 94 22:23:14 -138.282592 0.039093 BFGS: 95 22:23:15 -138.283252 0.044775 BFGS: 96 22:23:16 -138.284110 0.051065 BFGS: 97 22:23:17 -138.285071 0.058652 BFGS: 98 22:23:19 -138.285982 0.048889 BFGS: 99 22:23:20 -138.286432 0.031379 BFGS: 100 22:23:21 -138.286707 0.027449 BFGS: 101 22:23:24 -138.286934 0.027557 BFGS: 102 22:23:26 -138.287357 0.034785 BFGS: 103 22:23:27 -138.287841 0.041180 BFGS: 104 22:23:28 -138.288214 0.029283 BFGS: 105 22:23:30 -138.288394 0.026661 BFGS: 106 22:23:31 -138.288549 0.030035 BFGS: 107 22:23:32 -138.288726 0.033745 BFGS: 108 22:23:33 -138.289032 0.039448 BFGS: 109 22:23:34 -138.289357 0.038164 BFGS: 110 22:23:35 -138.289662 0.025971 BFGS: 111 22:23:35 -138.289823 0.019182 BFGS: 112 22:23:36 -138.289914 0.013923 BFGS: 113 22:23:37 -138.289977 0.014895 BFGS: 114 22:23:38 -138.290045 0.014119 BFGS: 115 22:23:40 -138.290122 0.016130 BFGS: 116 22:23:41 -138.290202 0.013030 BFGS: 117 22:23:42 -138.290259 0.012413 BFGS: 118 22:23:43 -138.290297 0.012856 BFGS: 119 22:23:44 -138.290334 0.012054 BFGS: 120 22:23:44 -138.290393 0.014207 BFGS: 121 22:23:45 -138.290480 0.016290 BFGS: 122 22:23:46 -138.290572 0.016725 BFGS: 123 22:23:48 -138.290646 0.015093 BFGS: 124 22:23:50 -138.290712 0.015368 BFGS: 125 22:23:50 -138.290795 0.013585 BFGS: 126 22:23:52 -138.290870 0.014147 BFGS: 127 22:23:54 -138.290933 0.013361 BFGS: 128 22:23:54 -138.290986 0.011874 BFGS: 129 22:23:55 -138.291045 0.011616 BFGS: 130 22:23:56 -138.291088 0.011845 BFGS: 131 22:23:57 -138.291098 0.012517 BFGS: 132 22:23:58 -138.291141 0.015355 BFGS: 133 22:24:00 -138.291165 0.017769 BFGS: 134 22:24:02 -138.291222 0.016015 BFGS: 135 22:24:03 -138.291284 0.014863 BFGS: 136 22:24:04 -138.291331 0.013669 BFGS: 137 22:24:05 -138.291373 0.012591 BFGS: 138 22:24:06 -138.291418 0.014908 BFGS: 139 22:24:07 -138.291470 0.014348 BFGS: 140 22:24:09 -138.291519 0.011093 BFGS: 141 22:24:10 -138.291553 0.008255 BFGS: 142 22:24:11 -138.291573 0.006724 BFGS: 143 22:24:12 -138.291587 0.006258 BFGS: 144 22:24:12 -138.291602 0.006415 BFGS: 145 22:24:13 -138.291619 0.007486 BFGS: 146 22:24:14 -138.291633 0.006663 BFGS: 147 22:24:15 -138.291639 0.005671 BFGS: 148 22:24:16 -138.291641 0.005067 BFGS: 149 22:24:17 -138.291644 0.006667 BFGS: 150 22:24:17 -138.291650 0.009216 BFGS: 151 22:24:18 -138.291663 0.010369 BFGS: 152 22:24:19 -138.291681 0.008468 BFGS: 153 22:24:20 -138.291695 0.005446 BFGS: 154 22:24:21 -138.291703 0.004181 BFGS: 155 22:24:22 -138.291709 0.004223 BFGS: 156 22:24:23 -138.291716 0.004644 BFGS: 157 22:24:24 -138.291726 0.007541 BFGS: 158 22:24:24 -138.291740 0.009279 BFGS: 159 22:24:25 -138.291753 0.008437 BFGS: 160 22:24:25 -138.291762 0.008062 BFGS: 161 22:24:26 -138.291768 0.006573 BFGS: 162 22:24:27 -138.291774 0.005346 BFGS: 163 22:24:27 -138.291780 0.004991 BFGS: 164 22:24:28 -138.291788 0.006856 BFGS: 165 22:24:28 -138.291795 0.007048 BFGS: 166 22:24:29 -138.291798 0.004560 BFGS: 167 22:24:30 -138.291798 0.002062 BFGS: 168 22:24:32 -138.291798 0.001897 BFGS: 169 22:24:33 -138.291798 0.001999 BFGS: 170 22:24:34 -138.291798 0.002020 BFGS: 171 22:24:35 -138.291799 0.002301 BFGS: 172 22:24:35 -138.291801 0.001861 BFGS: 173 22:24:36 -138.291802 0.002275 BFGS: 174 22:24:37 -138.291804 0.002589 BFGS: 175 22:24:37 -138.291805 0.002536 BFGS: 176 22:24:38 -138.291806 0.002145 BFGS: 177 22:24:39 -138.291807 0.001884 BFGS: 178 22:24:40 -138.291807 0.001457 BFGS: 179 22:24:41 -138.291806 0.001044 BFGS: 180 22:24:41 -138.291806 0.000814 BFGS: 181 22:24:42 -138.291806 0.000767 BFGS: 182 22:24:43 -138.291806 0.001340 BFGS: 183 22:24:44 -138.291806 0.001701 BFGS: 184 22:24:46 -138.291807 0.001506 BFGS: 185 22:24:47 -138.291807 0.001112 BFGS: 186 22:24:48 -138.291808 0.001082 BFGS: 187 22:24:49 -138.291808 0.001153 BFGS: 188 22:24:50 -138.291807 0.001471 BFGS: 189 22:24:51 -138.291807 0.001476 BFGS: 190 22:24:52 -138.291806 0.000979 BFGS: 191 22:24:53 -138.291807 0.000692 BFGS: 192 22:24:54 -138.291807 0.000337 BFGS: 193 22:24:55 -138.291808 0.000311 BFGS: 194 22:24:56 -138.291808 0.000378 BFGS: 195 22:24:57 -138.291808 0.000459 BFGS: 196 22:24:58 -138.291808 0.000560 BFGS: 197 22:24:59 -138.291808 0.000477 BFGS: 198 22:25:01 -138.291808 0.000361 BFGS: 199 22:25:01 -138.291807 0.000279 BFGS: 200 22:25:01 -138.291807 0.000326 BFGS: 201 22:25:02 -138.291807 0.000358 BFGS: 202 22:25:03 -138.291807 0.000477 BFGS: 203 22:25:03 -138.291807 0.000598 BFGS: 204 22:25:04 -138.291807 0.000515 BFGS: 205 22:25:05 -138.291807 0.000377 BFGS: 206 22:25:07 -138.291807 0.000325 BFGS: 207 22:25:08 -138.291807 0.000357 BFGS: 208 22:25:09 -138.291807 0.000655 BFGS: 209 22:25:10 -138.291806 0.000968 BFGS: 210 22:25:11 -138.291806 0.001075 BFGS: 211 22:25:12 -138.291805 0.000818 BFGS: 212 22:25:13 -138.291805 0.000511 BFGS: 213 22:25:13 -138.291805 0.000464 BFGS: 214 22:25:16 -138.291806 0.000624 BFGS: 215 22:25:17 -138.291806 0.000704 BFGS: 216 22:25:18 -138.291806 0.000541 BFGS: 217 22:25:19 -138.291805 0.000266 BFGS: 218 22:25:20 -138.291805 0.000187 BFGS: 219 22:25:21 -138.291805 0.000182 BFGS: 220 22:25:22 -138.291805 0.000172 BFGS: 221 22:25:23 -138.291804 0.000206 BFGS: 222 22:25:24 -138.291804 0.000295 BFGS: 223 22:25:26 -138.291805 0.000269 BFGS: 224 22:25:26 -138.291805 0.000172 BFGS: 225 22:25:27 -138.291805 0.000116 BFGS: 226 22:25:28 -138.291805 0.000141 BFGS: 227 22:25:28 -138.291805 0.000227 BFGS: 228 22:25:29 -138.291805 0.000268 BFGS: 229 22:25:30 -138.291804 0.000228 BFGS: 230 22:25:31 -138.291804 0.000182 BFGS: 231 22:25:31 -138.291804 0.000090 BFGS: 232 22:25:32 -138.291804 0.000061 BFGS: 233 22:25:32 -138.291804 0.000056 BFGS: 234 22:25:33 -138.291804 0.000069 BFGS: 235 22:25:33 -138.291804 0.000069 BFGS: 236 22:25:34 -138.291804 0.000062 BFGS: 237 22:25:35 -138.291804 0.000063 BFGS: 238 22:25:35 -138.291804 0.000062 BFGS: 239 22:25:36 -138.291804 0.000066 BFGS: 240 22:25:38 -138.291804 0.000064 BFGS: 241 22:25:38 -138.291804 0.000072 BFGS: 242 22:25:39 -138.291804 0.000094 BFGS: 243 22:25:40 -138.291804 0.000076 BFGS: 244 22:25:42 -138.291804 0.000052 BFGS: 245 22:25:44 -138.291804 0.000052 BFGS: 246 22:25:44 -138.291804 0.000052 BFGS: 247 22:25:46 -138.291804 0.000062 BFGS: 248 22:25:47 -138.291804 0.000091 BFGS: 249 22:25:49 -138.291804 0.000106 BFGS: 250 22:25:51 -138.291804 0.000116 BFGS: 251 22:25:53 -138.291804 0.000088 BFGS: 252 22:25:54 -138.291804 0.000048 BFGS: 253 22:25:55 -138.291804 0.000047 BFGS: 254 22:25:57 -138.291804 0.000054 BFGS: 255 22:25:58 -138.291805 0.000052 BFGS: 256 22:26:00 -138.291805 0.000075 BFGS: 257 22:26:02 -138.291805 0.000086 BFGS: 258 22:26:03 -138.291805 0.000094 BFGS: 259 22:26:05 -138.291805 0.000082 BFGS: 260 22:26:07 -138.291805 0.000078 BFGS: 261 22:26:08 -138.291805 0.000079 BFGS: 262 22:26:09 -138.291805 0.000085 BFGS: 263 22:26:11 -138.291805 0.000119 BFGS: 264 22:26:13 -138.291805 0.000132 BFGS: 265 22:26:14 -138.291805 0.000113 BFGS: 266 22:26:15 -138.291805 0.000112 BFGS: 267 22:26:18 -138.291805 0.000113 BFGS: 268 22:26:21 -138.291805 0.000111 BFGS: 269 22:26:25 -138.291805 0.000120 BFGS: 270 22:26:26 -138.291805 0.000136 BFGS: 271 22:26:28 -138.291805 0.000099 BFGS: 272 22:26:30 -138.291805 0.000050 BFGS: 273 22:26:32 -138.291805 0.000037 BFGS: 274 22:26:34 -138.291805 0.000040 BFGS: 275 22:26:36 -138.291805 0.000048 BFGS: 276 22:26:38 -138.291805 0.000080 BFGS: 277 22:26:39 -138.291805 0.000136 BFGS: 278 22:26:40 -138.291805 0.000166 BFGS: 279 22:26:41 -138.291805 0.000150 BFGS: 280 22:26:42 -138.291805 0.000075 BFGS: 281 22:26:43 -138.291806 0.000045 BFGS: 282 22:26:43 -138.291806 0.000039 BFGS: 283 22:26:45 -138.291805 0.000035 BFGS: 284 22:26:47 -138.291805 0.000056 BFGS: 285 22:26:49 -138.291805 0.000085 BFGS: 286 22:26:49 -138.291806 0.000101 BFGS: 287 22:26:50 -138.291806 0.000079 BFGS: 288 22:26:52 -138.291806 0.000038 BFGS: 289 22:26:53 -138.291806 0.000030 BFGS: 290 22:26:55 -138.291806 0.000029 BFGS: 291 22:26:56 -138.291806 0.000028 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9898 00:39:55 -138.291806 0.000005 BFGS: 9899 00:39:56 -138.291806 0.000025 BFGS: 9900 00:39:56 -138.291806 0.000005 BFGS: 9901 00:39:56 -138.291806 0.000005 BFGS: 9902 00:39:57 -138.291806 0.000025 BFGS: 9903 00:39:58 -138.291806 0.000005 BFGS: 9904 00:39:58 -138.291806 0.000005 BFGS: 9905 00:39:59 -138.291806 0.000005 BFGS: 9906 00:40:00 -138.291806 0.000005 BFGS: 9907 00:40:00 -138.291806 0.000005 BFGS: 9908 00:40:00 -138.291806 0.000005 BFGS: 9909 00:40:01 -138.291806 0.000005 BFGS: 9910 00:40:01 -138.291806 0.000005 BFGS: 9911 00:40:02 -138.291806 0.000025 BFGS: 9912 00:40:03 -138.291806 0.000025 BFGS: 9913 00:40:04 -138.291806 0.000005 BFGS: 9914 00:40:04 -138.291806 0.000025 BFGS: 9915 00:40:05 -138.291806 0.000025 BFGS: 9916 00:40:05 -138.291806 0.000005 BFGS: 9917 00:40:07 -138.291806 0.000005 BFGS: 9918 00:40:08 -138.291806 0.000005 BFGS: 9919 00:40:10 -138.291806 0.000005 BFGS: 9920 00:40:11 -138.291806 0.000005 BFGS: 9921 00:40:12 -138.291806 0.000005 BFGS: 9922 00:40:13 -138.291806 0.000005 BFGS: 9923 00:40:14 -138.291806 0.000005 BFGS: 9924 00:40:15 -138.291806 0.000005 BFGS: 9925 00:40:16 -138.291806 0.000005 BFGS: 9926 00:40:16 -138.291806 0.000005 BFGS: 9927 00:40:17 -138.291806 0.000005 BFGS: 9928 00:40:18 -138.291806 0.000005 BFGS: 9929 00:40:19 -138.291806 0.000005 BFGS: 9930 00:40:19 -138.291806 0.000025 BFGS: 9931 00:40:20 -138.291806 0.000005 BFGS: 9932 00:40:20 -138.291806 0.000005 BFGS: 9933 00:40:21 -138.291806 0.000005 BFGS: 9934 00:40:21 -138.291806 0.000005 BFGS: 9935 00:40:21 -138.291806 0.000005 BFGS: 9936 00:40:22 -138.291806 0.000005 BFGS: 9937 00:40:23 -138.291806 0.000005 BFGS: 9938 00:40:23 -138.291806 0.000005 BFGS: 9939 00:40:24 -138.291806 0.000005 BFGS: 9940 00:40:25 -138.291806 0.000005 BFGS: 9941 00:40:26 -138.291806 0.000005 BFGS: 9942 00:40:27 -138.291806 0.000005 BFGS: 9943 00:40:28 -138.291806 0.000005 BFGS: 9944 00:40:30 -138.291806 0.000005 BFGS: 9945 00:40:30 -138.291806 0.000005 BFGS: 9946 00:40:31 -138.291806 0.000005 BFGS: 9947 00:40:33 -138.291806 0.000005 BFGS: 9948 00:40:33 -138.291806 0.000005 BFGS: 9949 00:40:34 -138.291806 0.000005 BFGS: 9950 00:40:35 -138.291806 0.000005 BFGS: 9951 00:40:36 -138.291806 0.000005 BFGS: 9952 00:40:37 -138.291806 0.000005 BFGS: 9953 00:40:37 -138.291806 0.000025 BFGS: 9954 00:40:38 -138.291806 0.000025 BFGS: 9955 00:40:38 -138.291806 0.000005 BFGS: 9956 00:40:38 -138.291806 0.000005 BFGS: 9957 00:40:39 -138.291806 0.000005 BFGS: 9958 00:40:39 -138.291806 0.000005 BFGS: 9959 00:40:40 -138.291806 0.000025 BFGS: 9960 00:40:40 -138.291806 0.000005 BFGS: 9961 00:40:41 -138.291806 0.000005 BFGS: 9962 00:40:41 -138.291806 0.000005 BFGS: 9963 00:40:42 -138.291806 0.000005 BFGS: 9964 00:40:42 -138.291806 0.000005 BFGS: 9965 00:40:42 -138.291806 0.000005 BFGS: 9966 00:40:43 -138.291806 0.000005 BFGS: 9967 00:40:44 -138.291806 0.000005 BFGS: 9968 00:40:45 -138.291806 0.000005 BFGS: 9969 00:40:46 -138.291806 0.000005 BFGS: 9970 00:40:46 -138.291806 0.000005 BFGS: 9971 00:40:47 -138.291806 0.000005 BFGS: 9972 00:40:48 -138.291806 0.000005 BFGS: 9973 00:40:48 -138.291806 0.000005 BFGS: 9974 00:40:49 -138.291806 0.000005 BFGS: 9975 00:40:50 -138.291806 0.000005 BFGS: 9976 00:40:50 -138.291806 0.000005 BFGS: 9977 00:40:51 -138.291806 0.000005 BFGS: 9978 00:40:51 -138.291806 0.000005 BFGS: 9979 00:40:52 -138.291806 0.000005 BFGS: 9980 00:40:52 -138.291806 0.000005 BFGS: 9981 00:40:52 -138.291806 0.000005 BFGS: 9982 00:40:53 -138.291806 0.000005 BFGS: 9983 00:40:54 -138.291806 0.000005 BFGS: 9984 00:40:54 -138.291806 0.000005 BFGS: 9985 00:40:54 -138.291806 0.000025 BFGS: 9986 00:40:55 -138.291806 0.000005 BFGS: 9987 00:40:55 -138.291806 0.000005 BFGS: 9988 00:40:56 -138.291806 0.000005 BFGS: 9989 00:40:56 -138.291806 0.000005 BFGS: 9990 00:40:56 -138.291806 0.000005 BFGS: 9991 00:40:57 -138.291806 0.000005 BFGS: 9992 00:40:57 -138.291806 0.000005 BFGS: 9993 00:40:58 -138.291806 0.000005 BFGS: 9994 00:40:58 -138.291806 0.000005 BFGS: 9995 00:40:58 -138.291806 0.000005 BFGS: 9996 00:40:59 -138.291806 0.000005 BFGS: 9997 00:40:59 -138.291806 0.000005 BFGS: 9998 00:41:00 -138.291806 0.000005 BFGS: 9999 00:41:00 -138.291806 0.000005 BFGS: 10000 00:41:01 -138.291806 0.000005 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.942093994852434e-06 eV/Angstrom Maximum stress component: 1.04537394995213e-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 = [[9.31370862e-02 9.27186136e-01 8.70767770e-01] [9.06839982e-01 4.27184479e-01 8.79329730e-01] [4.89227154e-02 3.89728269e-01 6.03615057e-01] [8.50462811e-01 7.33833529e-02 7.46080403e-01] [7.18407945e-01 2.23333747e-01 8.14962066e-01] [2.18407954e-01 7.76705930e-01 4.35137002e-01] [3.50462847e-01 9.26655971e-01 5.04019774e-01] [4.06839751e-01 5.72854615e-01 3.70769637e-01] [5.48921993e-01 6.10310631e-01 6.46484949e-01] [7.77311729e-02 1.36948380e-01 2.52485324e-01] [2.22107529e-01 2.73385284e-01 1.59507916e-01] [7.77871325e-01 7.73384998e-01 5.90592276e-01] [4.51056203e-01 1.10309690e-01 1.03615854e-01] [9.22247873e-01 6.36948088e-01 4.97615450e-01] [9.51055955e-01 8.89729450e-01 1.46485097e-01] [7.81566880e-01 2.76706660e-01 3.14961756e-01] [6.49513808e-01 4.26658236e-01 2.46076945e-01] [4.22248385e-01 3.63090533e-01 7.52484524e-01] [2.77871902e-01 2.26653787e-01 6.59508232e-01] [1.49514114e-01 5.73381005e-01 4.02217182e-03] [2.81566703e-01 7.23332795e-01 9.35137245e-01] [5.77731179e-01 8.63090698e-01 9.97615339e-01] [7.22107308e-01 7.26653314e-01 9.05924831e-02] [5.93137343e-01 7.28528781e-02 3.79333417e-01] [9.99806147e-01 4.79090239e-01 7.44011013e-01] [7.59178157e-01 1.44111980e-01 6.41819810e-01] [2.59178019e-01 8.55927404e-01 6.08279736e-01] [4.99805732e-01 5.20948735e-01 5.06088822e-01] [1.39991237e-01 2.37567471e-01 3.38035992e-01] [8.59987764e-01 7.37567512e-01 4.12064455e-01] [5.00172254e-01 2.09472826e-02 2.44012448e-01] [6.39990945e-01 7.62471365e-01 9.12064551e-01] [2.40797783e-01 6.44110812e-01 1.08281214e-01] [3.59988195e-01 2.62471369e-01 8.38035966e-01] [7.40797881e-01 3.55928705e-01 1.41817983e-01] [1.72048433e-04 9.79091838e-01 6.08876408e-03]] cellpar = Cell([[7.724673878318478, -0.00010042339326598466, -0.0005759667540352681], [0.00011238081284695227, 8.054597776719088, 0.00010945719622005787], [0.0003071991450436717, -4.286064840095569e-05, 4.115877229167421]]) forces = [[-2.68581587e-07 -3.22919502e-07 1.10808204e-06] [ 1.33642935e-06 1.39599109e-06 5.58039287e-07] [-2.08666309e-06 1.29669108e-06 3.70006636e-07] [ 4.19707879e-07 -1.19779506e-06 -3.59956398e-07] [ 5.77181285e-07 -1.53367100e-06 5.73102256e-07] [-2.49535428e-07 4.64452498e-07 2.32588871e-07] [-9.96968223e-07 3.41581436e-07 9.29661735e-07] [-3.07816498e-07 -1.24016254e-06 3.97241694e-07] [ 5.71720662e-07 -1.77938489e-06 -3.18885055e-07] [ 5.02945258e-08 -8.64592627e-07 -5.83843634e-07] [ 4.52958664e-07 4.32399548e-07 -1.25148004e-06] [-7.24810915e-07 3.07634628e-07 6.05645626e-07] [-6.06518877e-07 1.81580491e-07 2.04511530e-08] [ 2.23989471e-06 -1.79107425e-06 9.78001126e-07] [-5.98675813e-07 9.92821969e-07 -2.89408259e-07] [ 3.71895867e-07 -9.18046936e-07 -3.17580555e-07] [ 1.97590616e-06 -8.31543678e-07 6.59318776e-07] [-1.42828190e-06 3.01512432e-06 -1.02378560e-07] [-1.52539540e-06 -8.68114299e-07 -1.81405833e-06] [-5.11309380e-07 1.82552547e-06 4.05626134e-07] [ 6.71607552e-07 -7.61926987e-07 9.25268810e-07] [-6.67574739e-07 6.07034116e-07 7.88982034e-07] [ 2.10342719e-06 -1.01970169e-06 1.08508933e-06] [ 5.35938934e-08 -2.25444529e-07 -2.06006007e-06] [-9.28951440e-07 -1.24506267e-07 3.99403061e-07] [ 5.56334257e-07 -6.89973036e-07 -1.24519776e-07] [ 2.96340801e-06 1.69827705e-06 -3.23066992e-07] [ 6.66782791e-07 1.16871764e-06 -4.01996912e-08] [-3.36364113e-06 4.21774616e-07 1.54322358e-06] [-9.78120094e-07 1.88838621e-06 -2.45260692e-06] [ 8.57807756e-07 9.22400491e-07 -2.38791688e-07] [-3.94209399e-06 -2.97838526e-07 -2.70523856e-06] [ 2.31849063e-06 1.62748002e-06 -7.88537161e-07] [ 1.89853652e-06 -1.36288827e-06 1.75802004e-06] [ 1.86626118e-07 -1.70771794e-06 1.65919675e-06] [-1.08766532e-06 -1.05057066e-06 -1.22633724e-06]] stress = [-6.77553981e-08 -3.91783362e-08 -5.97297175e-08 1.04537395e-07 2.44797443e-08 5.80313316e-08] energy per atom = -3.8052216151355918 =============================================== 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.