element(s): ['O', 'V'] AFLOW prototype label: A9B4_mC104_8_8a14b_8a4b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2887', '1.2792838', '2.3285196', '116.7204', '0.077766973', '0.74852121', '0.92291857', '0.24974782', '0.35163381', '0.02246128', '0.15034419', '0.47467727', '0.85388285', '0.52467162', '0.6423924', '0.97946471', '0.42205197', '0.7530821', '0.58213341', '0.24781681', '0.048125428', '0.38022238', '0.17287072', '0.84327883', '0.95205899', '0.61925863', '0.8239577', '0.15498984', '0.54279412', '0.88494076', '0.68038831', '0.34265453', '0.31980367', '0.65800004', '0.45777449', '0.11701852', '0.69611634', '0.871824', '0.86798228', '0.031365372', '0.12593137', '0.86489187', '0.54277424', '0.12599642', '0.36837851', '0.45520374', '0.12531242', '0.63066748', '0.30812824', '0.87165252', '0.13632165', '0.20047205', '0.87178539', '0.36316765', '0.79588373', '0.87222405', '0.63474264', '0.96574287', '0.12589004', '0.13257314', '0.35947518', '0.86665661', '0.86815395', '0.86472803', '0.13273422', '0.36430074', '0.13571348', '0.13306678', '0.63584239', '0.64126578', '0.86680166', '0.13271938', '0.99648538', '0.29724348', '0.49938161', '0.5062515', '0.69475289', '0.00073183655', '0.60657971', '0.7014058', '0.10365031', '0.096037985', '0.29719552', '0.60261442', '0.90083307', '0.29707368', '0.39638719', '0.39699452', '0.70140826', '0.89758976'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[7.7766973e-02 0.0000000e+00 7.4852121e-01] [9.2291857e-01 0.0000000e+00 2.4974782e-01] [3.5163381e-01 0.0000000e+00 2.2461280e-02] [1.5034419e-01 0.0000000e+00 4.7467727e-01] [8.5388285e-01 0.0000000e+00 5.2467162e-01] [6.4239240e-01 0.0000000e+00 9.7946471e-01] [4.2205197e-01 0.0000000e+00 7.5308210e-01] [5.8213341e-01 0.0000000e+00 2.4781681e-01] [6.9611634e-01 8.7182400e-01 8.6798228e-01] [3.1365372e-02 1.2593137e-01 8.6489187e-01] [5.4277424e-01 1.2599642e-01 3.6837851e-01] [4.5520374e-01 1.2531242e-01 6.3066748e-01] [3.0812824e-01 8.7165252e-01 1.3632165e-01] [2.0047205e-01 8.7178539e-01 3.6316765e-01] [7.9588373e-01 8.7222405e-01 6.3474264e-01] [9.6574287e-01 1.2589004e-01 1.3257314e-01] [3.5947518e-01 8.6665661e-01 8.6815395e-01] [8.6472803e-01 1.3273422e-01 3.6430074e-01] [1.3571348e-01 1.3306678e-01 6.3584239e-01] [6.4126578e-01 8.6680166e-01 1.3271938e-01] [9.9648538e-01 2.9724348e-01 4.9938161e-01] [5.0625150e-01 6.9475289e-01 7.3183655e-04] [4.8125428e-02 0.0000000e+00 3.8022238e-01] [1.7287072e-01 0.0000000e+00 8.4327883e-01] [9.5205899e-01 0.0000000e+00 6.1925863e-01] [8.2395770e-01 0.0000000e+00 1.5498984e-01] [5.4279412e-01 0.0000000e+00 8.8494076e-01] [6.8038831e-01 0.0000000e+00 3.4265453e-01] [3.1980367e-01 0.0000000e+00 6.5800004e-01] [4.5777449e-01 0.0000000e+00 1.1701852e-01] [6.0657971e-01 7.0140580e-01 1.0365031e-01] [9.6037985e-02 2.9719552e-01 6.0261442e-01] [9.0083307e-01 2.9707368e-01 3.9638719e-01] [3.9699452e-01 7.0140826e-01 8.9758976e-01]] spacegroup = 8 cell = [[8.2887, 0, 0], [0, 10.6036, 0], [-8.6781749677128, 0, 17.239336396444]] ========================================= Step Time Energy fmax BFGS: 0 17:43:37 -634.643121 9.215931 BFGS: 1 17:43:38 -639.818263 6.375184 BFGS: 2 17:43:39 -636.864715 9.099389 BFGS: 3 17:43:40 -639.692829 7.951913 BFGS: 4 17:43:41 -641.567822 2.998803 BFGS: 5 17:43:42 -642.738861 7.897885 BFGS: 6 17:43:42 -643.669014 6.941002 BFGS: 7 17:43:43 -641.469136 9.364108 BFGS: 8 17:43:44 -643.314883 8.433010 BFGS: 9 17:43:45 -644.234755 6.095527 BFGS: 10 17:43:46 -646.254251 5.304006 BFGS: 11 17:43:46 -646.081760 7.149471 BFGS: 12 17:43:47 -647.200861 5.865376 BFGS: 13 17:43:48 -647.011601 6.809839 BFGS: 14 17:43:49 -647.748586 7.542337 BFGS: 15 17:43:50 -648.242619 8.214878 BFGS: 16 17:43:51 -649.529253 5.676993 BFGS: 17 17:43:52 -649.952575 6.446916 BFGS: 18 17:43:53 -650.172808 3.712300 BFGS: 19 17:43:54 -650.619215 3.645293 BFGS: 20 17:43:55 -650.909768 4.536237 BFGS: 21 17:43:55 -651.196140 4.733726 BFGS: 22 17:43:56 -651.432690 2.787713 BFGS: 23 17:43:57 -651.661099 1.626336 BFGS: 24 17:43:58 -651.847793 1.386758 BFGS: 25 17:43:59 -652.033304 1.220420 BFGS: 26 17:43:59 -652.213725 1.195219 BFGS: 27 17:44:00 -652.379658 1.186643 BFGS: 28 17:44:01 -652.538578 1.186104 BFGS: 29 17:44:02 -652.686441 1.168697 BFGS: 30 17:44:03 -652.829593 1.159753 BFGS: 31 17:44:04 -652.963689 1.158712 BFGS: 32 17:44:05 -653.085002 1.137731 BFGS: 33 17:44:06 -653.201165 1.135374 BFGS: 34 17:44:07 -653.308803 1.108619 BFGS: 35 17:44:07 -653.411336 1.101464 BFGS: 36 17:44:08 -653.507599 1.071263 BFGS: 37 17:44:09 -653.599263 1.053501 BFGS: 38 17:44:10 -653.686239 1.023555 BFGS: 39 17:44:11 -653.769553 1.000180 BFGS: 40 17:44:12 -653.849251 0.971154 BFGS: 41 17:44:12 -653.926273 0.946443 BFGS: 42 17:44:13 -654.000596 0.918200 BFGS: 43 17:44:14 -654.073204 0.892897 BFGS: 44 17:44:15 -654.143919 0.865675 BFGS: 45 17:44:16 -654.213689 0.839612 BFGS: 46 17:44:17 -654.282327 0.814126 BFGS: 47 17:44:17 -654.350588 0.787616 BFGS: 48 17:44:18 -654.418455 0.763685 BFGS: 49 17:44:19 -654.486362 0.737721 BFGS: 50 17:44:20 -654.554290 0.715090 BFGS: 51 17:44:20 -654.622490 0.689965 BFGS: 52 17:44:21 -654.690714 0.670538 BFGS: 53 17:44:22 -654.759222 0.650182 BFGS: 54 17:44:23 -654.827660 0.632358 BFGS: 55 17:44:24 -654.896351 0.611833 BFGS: 56 17:44:25 -654.965204 0.594659 BFGS: 57 17:44:26 -655.034137 0.573916 BFGS: 58 17:44:27 -655.103294 0.557312 BFGS: 59 17:44:28 -655.172269 0.536559 BFGS: 60 17:44:29 -655.241395 0.519718 BFGS: 61 17:44:29 -655.310227 0.499507 BFGS: 62 17:44:30 -655.379019 0.484110 BFGS: 63 17:44:31 -655.447439 0.482303 BFGS: 64 17:44:32 -655.515556 0.479477 BFGS: 65 17:44:33 -655.583227 0.475102 BFGS: 66 17:44:34 -655.650286 0.469829 BFGS: 67 17:44:35 -655.716896 0.463148 BFGS: 68 17:44:35 -655.782490 0.455775 BFGS: 69 17:44:36 -655.847750 0.447086 BFGS: 70 17:44:37 -655.911509 0.445163 BFGS: 71 17:44:38 -655.975045 0.450023 BFGS: 72 17:44:39 -656.036916 0.450798 BFGS: 73 17:44:40 -656.098423 0.454086 BFGS: 74 17:44:41 -656.158417 0.455007 BFGS: 75 17:44:42 -656.217834 0.456729 BFGS: 76 17:44:43 -656.275790 0.457648 BFGS: 77 17:44:44 -656.333046 0.457965 BFGS: 78 17:44:45 -656.388790 0.458852 BFGS: 79 17:44:46 -656.443748 0.457879 BFGS: 80 17:44:47 -656.497188 0.458610 BFGS: 81 17:44:48 -656.549714 0.456719 BFGS: 82 17:44:49 -656.600818 0.457029 BFGS: 83 17:44:50 -656.650857 0.454486 BFGS: 84 17:44:51 -656.699564 0.454367 BFGS: 85 17:44:52 -656.747062 0.451116 BFGS: 86 17:44:53 -656.793271 0.450710 BFGS: 87 17:44:54 -656.838135 0.446757 BFGS: 88 17:44:54 -656.882184 0.445146 BFGS: 89 17:44:55 -656.925385 0.440352 BFGS: 90 17:44:56 -656.966915 0.439007 BFGS: 91 17:44:57 -657.007030 0.434607 BFGS: 92 17:44:58 -657.045800 0.431850 BFGS: 93 17:44:59 -657.083220 0.427542 BFGS: 94 17:45:00 -657.120706 0.422487 BFGS: 95 17:45:01 -657.156104 0.418193 BFGS: 96 17:45:02 -657.189354 0.415274 BFGS: 97 17:45:03 -657.221591 0.409754 BFGS: 98 17:45:04 -657.252321 0.405962 BFGS: 99 17:45:05 -657.281892 0.400707 BFGS: 100 17:45:05 -657.308719 0.397132 BFGS: 101 17:45:06 -657.332197 0.393495 BFGS: 102 17:45:07 -657.354251 0.395024 BFGS: 103 17:45:08 -657.377709 0.386221 BFGS: 104 17:45:09 -657.400765 0.384807 BFGS: 105 17:45:11 -657.422751 0.368068 BFGS: 106 17:45:12 -657.442078 0.369328 BFGS: 107 17:45:13 -657.458407 0.345445 BFGS: 108 17:45:14 -657.476095 0.348666 BFGS: 109 17:45:15 -657.492781 0.344127 BFGS: 110 17:45:16 -657.505953 0.329217 BFGS: 111 17:45:17 -657.517516 0.321850 BFGS: 112 17:45:18 -657.528064 0.306959 BFGS: 113 17:45:20 -657.538074 0.294413 BFGS: 114 17:45:21 -657.548857 0.279650 BFGS: 115 17:45:21 -657.564512 0.252373 BFGS: 116 17:45:22 -657.577968 0.246814 BFGS: 117 17:45:23 -657.590599 0.239781 BFGS: 118 17:45:24 -657.603469 0.235028 BFGS: 119 17:45:25 -657.616197 0.230398 BFGS: 120 17:45:26 -657.628549 0.226369 BFGS: 121 17:45:27 -657.640309 0.222491 BFGS: 122 17:45:28 -657.651335 0.218881 BFGS: 123 17:45:29 -657.661564 0.215481 BFGS: 124 17:45:30 -657.670987 0.212249 BFGS: 125 17:45:31 -657.679654 0.209258 BFGS: 126 17:45:32 -657.687642 0.206393 BFGS: 127 17:45:33 -657.695061 0.203767 BFGS: 128 17:45:34 -657.702027 0.201234 BFGS: 129 17:45:35 -657.708672 0.198913 BFGS: 130 17:45:36 -657.715108 0.196654 BFGS: 131 17:45:37 -657.721450 0.194564 BFGS: 132 17:45:38 -657.727784 0.192510 BFGS: 133 17:45:40 -657.734189 0.190580 BFGS: 134 17:45:41 -657.740711 0.188668 BFGS: 135 17:45:42 -657.747396 0.186838 BFGS: 136 17:45:42 -657.754257 0.185015 BFGS: 137 17:45:43 -657.761315 0.183245 BFGS: 138 17:45:44 -657.768564 0.181473 BFGS: 139 17:45:45 -657.776009 0.179732 BFGS: 140 17:45:46 -657.783633 0.180854 BFGS: 141 17:45:47 -657.791434 0.182901 BFGS: 142 17:45:48 -657.799390 0.184439 BFGS: 143 17:45:49 -657.807493 0.185510 BFGS: 144 17:45:50 -657.815722 0.186146 BFGS: 145 17:45:51 -657.824066 0.186390 BFGS: 146 17:45:52 -657.832504 0.186265 BFGS: 147 17:45:53 -657.841026 0.185809 BFGS: 148 17:45:54 -657.849612 0.185044 BFGS: 149 17:45:55 -657.858251 0.184002 BFGS: 150 17:45:56 -657.866926 0.182701 BFGS: 151 17:45:57 -657.875626 0.181171 BFGS: 152 17:45:58 -657.884337 0.179427 BFGS: 153 17:45:59 -657.893050 0.177494 BFGS: 154 17:46:00 -657.901751 0.175384 BFGS: 155 17:46:01 -657.910433 0.173121 BFGS: 156 17:46:02 -657.919085 0.170715 BFGS: 157 17:46:03 -657.927700 0.168185 BFGS: 158 17:46:04 -657.936268 0.165541 BFGS: 159 17:46:05 -657.944786 0.162798 BFGS: 160 17:46:06 -657.953244 0.159964 BFGS: 161 17:46:07 -657.961639 0.157054 BFGS: 162 17:46:07 -657.969965 0.154073 BFGS: 163 17:46:08 -657.978217 0.152561 BFGS: 164 17:46:09 -657.986391 0.150900 BFGS: 165 17:46:10 -657.994484 0.149486 BFGS: 166 17:46:11 -658.002492 0.147648 BFGS: 167 17:46:12 -658.010412 0.146001 BFGS: 168 17:46:13 -658.018241 0.144004 BFGS: 169 17:46:14 -658.025977 0.142150 BFGS: 170 17:46:15 -658.033151 0.139993 BFGS: 171 17:46:16 -658.040176 0.132117 BFGS: 172 17:46:17 -658.047096 0.128815 BFGS: 173 17:46:18 -658.053860 0.128790 BFGS: 174 17:46:19 -658.060506 0.128010 BFGS: 175 17:46:20 -658.067045 0.128346 BFGS: 176 17:46:21 -658.073490 0.128583 BFGS: 177 17:46:22 -658.079842 0.128615 BFGS: 178 17:46:23 -658.086109 0.128530 BFGS: 179 17:46:24 -658.092288 0.128259 BFGS: 180 17:46:25 -658.098383 0.127868 BFGS: 181 17:46:26 -658.104392 0.127312 BFGS: 182 17:46:27 -658.110310 0.126638 BFGS: 183 17:46:28 -658.115645 0.125816 BFGS: 184 17:46:30 -658.120956 0.124833 BFGS: 185 17:46:31 -658.126116 0.123757 BFGS: 186 17:46:32 -658.131182 0.122820 BFGS: 187 17:46:33 -658.136133 0.121589 BFGS: 188 17:46:34 -658.141000 0.120234 BFGS: 189 17:46:35 -658.145768 0.118670 BFGS: 190 17:46:36 -658.150450 0.116963 BFGS: 191 17:46:37 -658.155041 0.115097 BFGS: 192 17:46:39 -658.159543 0.113100 BFGS: 193 17:46:39 -658.163953 0.110969 BFGS: 194 17:46:41 -658.168269 0.108720 BFGS: 195 17:46:42 -658.172489 0.106356 BFGS: 196 17:46:42 -658.176617 0.103888 BFGS: 197 17:46:44 -658.180635 0.101317 BFGS: 198 17:46:45 -658.184632 0.098654 BFGS: 199 17:46:46 -658.188603 0.095981 BFGS: 200 17:46:46 -658.192178 0.092946 BFGS: 201 17:46:48 -658.195634 0.095164 BFGS: 202 17:46:49 -658.199037 0.113459 BFGS: 203 17:46:50 -658.202623 0.125706 BFGS: 204 17:46:51 -658.206550 0.108627 BFGS: 205 17:46:52 -658.210237 0.090554 BFGS: 206 17:46:53 -658.213579 0.074089 BFGS: 207 17:46:54 -658.216634 0.064246 BFGS: 208 17:46:55 -658.219473 0.059243 BFGS: 209 17:46:56 -658.222149 0.054382 BFGS: 210 17:46:57 -658.224694 0.049628 BFGS: 211 17:46:58 -658.227117 0.045524 BFGS: 212 17:46:59 -658.229425 0.045439 BFGS: 213 17:47:00 -658.231136 0.110767 BFGS: 214 17:47:01 -658.233268 0.092546 BFGS: 215 17:47:02 -658.235968 0.055716 BFGS: 216 17:47:03 -658.239264 0.063700 BFGS: 217 17:47:04 -658.242393 0.085112 BFGS: 218 17:47:06 -658.245485 0.131243 BFGS: 219 17:47:06 -658.247906 0.113870 BFGS: 220 17:47:07 -658.251680 0.098894 BFGS: 221 17:47:08 -658.254265 0.108205 BFGS: 222 17:47:09 -658.256032 0.114173 BFGS: 223 17:47:10 -658.258001 0.106648 BFGS: 224 17:47:11 -658.259623 0.082328 BFGS: 225 17:47:12 -658.261097 0.080368 BFGS: 226 17:47:13 -658.262445 0.078436 BFGS: 227 17:47:14 -658.263751 0.072074 BFGS: 228 17:47:15 -658.265056 0.070907 BFGS: 229 17:47:17 -658.266377 0.069315 BFGS: 230 17:47:18 -658.267496 0.103553 BFGS: 231 17:47:19 -658.268768 0.149100 BFGS: 232 17:47:20 -658.269919 0.117500 BFGS: 233 17:47:21 -658.271211 0.127042 BFGS: 234 17:47:22 -658.272413 0.098772 BFGS: 235 17:47:23 -658.274499 0.073506 BFGS: 236 17:47:24 -658.275738 0.064515 BFGS: 237 17:47:25 -658.275441 0.126762 BFGS: 238 17:47:26 -658.277225 0.100062 BFGS: 239 17:47:27 -658.277397 0.079362 BFGS: 240 17:47:28 -658.279377 0.062970 BFGS: 241 17:47:29 -658.278783 0.155365 BFGS: 242 17:47:30 -658.280837 0.120027 BFGS: 243 17:47:31 -658.282572 0.074024 BFGS: 244 17:47:32 -658.284003 0.078700 BFGS: 245 17:47:33 -658.285885 0.080270 BFGS: 246 17:47:34 -658.289840 0.069013 BFGS: 247 17:47:35 -658.292745 0.070551 BFGS: 248 17:47:37 -658.295784 0.098076 BFGS: 249 17:47:38 -658.298711 0.094351 BFGS: 250 17:47:39 -658.302405 0.141042 BFGS: 251 17:47:40 -658.305854 0.109135 BFGS: 252 17:47:41 -658.309779 0.150681 BFGS: 253 17:47:42 -658.313466 0.120043 BFGS: 254 17:47:43 -658.316964 0.105672 BFGS: 255 17:47:44 -658.318969 0.108329 BFGS: 256 17:47:45 -658.321286 0.093492 BFGS: 257 17:47:46 -658.322919 0.063810 BFGS: 258 17:47:47 -658.325334 0.098443 BFGS: 259 17:47:48 -658.326053 0.111010 BFGS: 260 17:47:49 -658.328189 0.093072 BFGS: 261 17:47:51 -658.330286 0.068667 BFGS: 262 17:47:52 -658.331538 0.067490 BFGS: 263 17:47:53 -658.332941 0.087996 BFGS: 264 17:47:54 -658.333851 0.056153 BFGS: 265 17:47:55 -658.334653 0.094076 BFGS: 266 17:47:56 -658.335305 0.089693 BFGS: 267 17:47:57 -658.335429 0.113854 BFGS: 268 17:47:58 -658.336247 0.080939 BFGS: 269 17:48:00 -658.336040 0.107842 BFGS: 270 17:48:01 -658.336586 0.079169 BFGS: 271 17:48:03 -658.336689 0.065459 BFGS: 272 17:48:04 -658.337160 0.051340 BFGS: 273 17:48:05 -658.337424 0.106655 BFGS: 274 17:48:06 -658.337807 0.086543 BFGS: 275 17:48:07 -658.338324 0.063563 BFGS: 276 17:48:08 -658.338736 0.041539 BFGS: 277 17:48:09 -658.339166 0.083350 BFGS: 278 17:48:10 -658.339400 0.066547 BFGS: 279 17:48:11 -658.339738 0.075291 BFGS: 280 17:48:12 -658.340029 0.056139 BFGS: 281 17:48:12 -658.340065 0.085932 BFGS: 282 17:48:13 -658.340276 0.084856 BFGS: 283 17:48:14 -658.339924 0.092836 BFGS: 284 17:48:15 -658.340478 0.092209 BFGS: 285 17:48:16 -658.339721 0.087068 BFGS: 286 17:48:17 -658.340483 0.053060 BFGS: 287 17:48:18 -658.340754 0.043298 BFGS: 288 17:48:19 -658.340231 0.099127 BFGS: 289 17:48:20 -658.340790 0.065575 BFGS: 290 17:48:21 -658.340924 0.060123 BFGS: 291 17:48:22 -658.340462 0.098105 BFGS: 292 17:48:23 -658.340927 0.054523 BFGS: 293 17:48:25 -658.341072 0.089791 BFGS: 294 17:48:26 -658.341225 0.049057 BFGS: 295 17:48:28 -658.341364 0.057391 BFGS: 296 17:48:29 -658.341303 0.103895 BFGS: 297 17:48:30 -658.341593 0.051272 BFGS: 298 17:48:31 -658.341609 0.086069 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BFGS: 649 17:54:30 -658.341891 0.087241 BFGS: 650 17:54:32 -658.343115 0.081678 BFGS: 651 17:54:33 -658.342410 0.034548 BFGS: 652 17:54:34 -658.342852 0.027992 BFGS: 653 17:54:35 -658.342344 0.085212 BFGS: 654 17:54:36 -658.343113 0.023781 BFGS: 655 17:54:37 -658.343232 0.021323 BFGS: 656 17:54:38 -658.341897 0.087250 BFGS: 657 17:54:39 -658.343123 0.081678 BFGS: 658 17:54:40 -658.342408 0.034551 BFGS: 659 17:54:41 -658.342850 0.028005 BFGS: 660 17:54:42 -658.342352 0.085217 BFGS: 661 17:54:43 -658.343111 0.023798 BFGS: 662 17:54:44 -658.343231 0.021344 BFGS: 663 17:54:45 -658.341903 0.087259 BFGS: 664 17:54:47 -658.343131 0.081678 BFGS: 665 17:54:48 -658.342405 0.034556 BFGS: 666 17:54:48 -658.342849 0.028019 BFGS: 667 17:54:49 -658.342360 0.085221 BFGS: 668 17:54:50 -658.343110 0.023814 BFGS: 669 17:54:51 -658.343229 0.021365 BFGS: 670 17:54:52 -658.341908 0.087268 BFGS: 671 17:54:53 -658.343140 0.081678 BFGS: 672 17:54:54 -658.342403 0.034561 BFGS: 673 17:54:55 -658.342847 0.028032 BFGS: 674 17:54:56 -658.342368 0.085225 BFGS: 675 17:54:57 -658.343108 0.023831 BFGS: 676 17:54:58 -658.343228 0.021385 BFGS: 677 17:54:59 -658.341914 0.087276 BFGS: 678 17:55:00 -658.343148 0.081678 BFGS: 679 17:55:01 -658.342401 0.034567 BFGS: 680 17:55:01 -658.342845 0.028046 BFGS: 681 17:55:02 -658.342376 0.085228 BFGS: 682 17:55:03 -658.343107 0.023849 BFGS: 683 17:55:04 -658.343226 0.021406 BFGS: 684 17:55:05 -658.341920 0.087283 BFGS: 685 17:55:06 -658.343156 0.081678 BFGS: 686 17:55:06 -658.342399 0.034574 BFGS: 687 17:55:07 -658.342843 0.028060 BFGS: 688 17:55:08 -658.342388 0.085214 BFGS: 689 17:55:09 -658.343105 0.023872 BFGS: 690 17:55:10 -658.343225 0.021436 BFGS: 691 17:55:11 -658.341926 0.087291 BFGS: 692 17:55:12 -658.343165 0.081675 BFGS: 693 17:55:13 -658.342397 0.034577 BFGS: 694 17:55:14 -658.342841 0.028075 BFGS: 695 17:55:15 -658.342403 0.085185 BFGS: 696 17:55:17 -658.343103 0.023900 BFGS: 697 17:55:17 -658.343223 0.021473 BFGS: 698 17:55:19 -658.341932 0.087299 BFGS: 699 17:55:19 -658.343174 0.081669 BFGS: 700 17:55:20 -658.342398 0.034542 BFGS: 701 17:55:21 -658.342840 0.028076 BFGS: 702 17:55:22 -658.342416 0.085167 BFGS: 703 17:55:23 -658.343101 0.023918 BFGS: 704 17:55:24 -658.343221 0.021500 BFGS: 705 17:55:25 -658.341938 0.087305 BFGS: 706 17:55:26 -658.343183 0.081667 BFGS: 707 17:55:27 -658.342400 0.034503 BFGS: 708 17:55:28 -658.342840 0.028073 BFGS: 709 17:55:29 -658.342428 0.085152 BFGS: 710 17:55:30 -658.343100 0.023932 BFGS: 711 17:55:31 -658.343219 0.021524 BFGS: 712 17:55:32 -658.341944 0.087311 BFGS: 713 17:55:33 -658.343192 0.081666 BFGS: 714 17:55:34 -658.342402 0.034464 BFGS: 715 17:55:35 -658.342839 0.028069 BFGS: 716 17:55:36 -658.342439 0.085139 BFGS: 717 17:55:37 -658.343098 0.023945 BFGS: 718 17:55:38 -658.343218 0.021545 BFGS: 719 17:55:39 -658.341950 0.087316 BFGS: 720 17:55:40 -658.343200 0.081666 BFGS: 721 17:55:41 -658.342403 0.034427 BFGS: 722 17:55:42 -658.342839 0.028066 BFGS: 723 17:55:42 -658.342450 0.085126 BFGS: 724 17:55:43 -658.343097 0.023957 BFGS: 725 17:55:44 -658.343216 0.021567 BFGS: 726 17:55:45 -658.341956 0.087321 BFGS: 727 17:55:46 -658.343208 0.081666 BFGS: 728 17:55:47 -658.342409 0.034566 BFGS: 729 17:55:48 -658.342851 0.028048 BFGS: 730 17:55:49 -658.342441 0.085205 BFGS: 731 17:55:50 -658.343103 0.023859 BFGS: 732 17:55:51 -658.343220 0.021488 BFGS: 733 17:55:52 -658.341962 0.087333 BFGS: 734 17:55:53 -658.343207 0.081703 BFGS: 735 17:55:54 -658.342413 0.034421 BFGS: 736 17:55:55 -658.342842 0.028069 BFGS: 737 17:55:56 -658.342465 0.085145 BFGS: 738 17:55:57 -658.343097 0.023949 BFGS: 739 17:55:58 -658.343215 0.021574 BFGS: 740 17:55:59 -658.341967 0.087346 BFGS: 741 17:56:00 -658.343220 0.081692 BFGS: 742 17:56:01 -658.342414 0.034538 BFGS: 743 17:56:02 -658.342851 0.028055 BFGS: 744 17:56:03 -658.342460 0.085202 BFGS: 745 17:56:04 -658.343101 0.023876 BFGS: 746 17:56:05 -658.343217 0.021519 BFGS: 747 17:56:06 -658.341973 0.087356 BFGS: 748 17:56:06 -658.343221 0.081718 BFGS: 749 17:56:07 -658.342416 0.034389 BFGS: 750 17:56:08 -658.342841 0.028077 BFGS: 751 17:56:09 -658.342484 0.085134 BFGS: 752 17:56:10 -658.343094 0.023973 BFGS: 753 17:56:10 -658.343212 0.021610 BFGS: 754 17:56:11 -658.341978 0.087366 BFGS: 755 17:56:12 -658.343235 0.081702 BFGS: 756 17:56:13 -658.342416 0.034495 BFGS: 757 17:56:13 -658.342850 0.028061 BFGS: 758 17:56:14 -658.342480 0.085186 BFGS: 759 17:56:15 -658.343098 0.023904 BFGS: 760 17:56:16 -658.343214 0.021559 BFGS: 761 17:56:17 -658.341984 0.087373 BFGS: 762 17:56:18 -658.343236 0.081725 BFGS: 763 17:56:19 -658.342419 0.034347 BFGS: 764 17:56:20 -658.342840 0.028082 BFGS: 765 17:56:21 -658.342504 0.085117 BFGS: 766 17:56:22 -658.343092 0.023999 BFGS: 767 17:56:23 -658.343209 0.021649 BFGS: 768 17:56:24 -658.341989 0.087382 BFGS: 769 17:56:25 -658.343250 0.081708 BFGS: 770 17:56:26 -658.342419 0.034445 BFGS: 771 17:56:27 -658.342849 0.028064 BFGS: 772 17:56:27 -658.342500 0.085166 BFGS: 773 17:56:28 -658.343096 0.023932 BFGS: 774 17:56:29 -658.343212 0.021599 BFGS: 775 17:56:30 -658.341995 0.087388 BFGS: 776 17:56:31 -658.343251 0.081730 BFGS: 777 17:56:32 -658.342421 0.034300 BFGS: 778 17:56:33 -658.342838 0.028084 BFGS: 779 17:56:34 -658.342524 0.085098 BFGS: 780 17:56:35 -658.343089 0.024025 BFGS: 781 17:56:36 -658.343207 0.021687 BFGS: 782 17:56:37 -658.342000 0.087394 BFGS: 783 17:56:38 -658.343265 0.081712 BFGS: 784 17:56:39 -658.342566 0.033534 BFGS: 785 17:56:40 -658.342958 0.026898 BFGS: 786 17:56:41 -658.342248 0.086437 BFGS: 787 17:56:42 -658.343162 0.022764 BFGS: 788 17:56:42 -658.343260 0.020461 BFGS: 789 17:56:44 -658.342024 0.087412 BFGS: 790 17:56:45 -658.343164 0.082154 BFGS: 791 17:56:45 -658.342483 0.034304 BFGS: 792 17:56:46 -658.342875 0.027941 BFGS: 793 17:56:47 -658.342446 0.085632 BFGS: 794 17:56:48 -658.343111 0.023661 BFGS: 795 17:56:50 -658.343222 0.021332 BFGS: 796 17:56:51 -658.342007 0.087480 BFGS: 797 17:56:52 -658.343243 0.081936 BFGS: 798 17:56:53 -658.342436 0.034491 BFGS: 799 17:56:54 -658.342845 0.028150 BFGS: 800 17:56:55 -658.342518 0.085249 BFGS: 801 17:56:56 -658.343092 0.023974 BFGS: 802 17:56:58 -658.343208 0.021636 BFGS: 803 17:56:59 -658.342008 0.087460 BFGS: 804 17:57:00 -658.343273 0.081821 BFGS: 805 17:57:01 -658.342555 0.033873 BFGS: 806 17:57:02 -658.342953 0.027044 BFGS: 807 17:57:03 -658.342273 0.086426 BFGS: 808 17:57:04 -658.343157 0.022843 BFGS: 809 17:57:05 -658.343255 0.020555 BFGS: 810 17:57:06 -658.342028 0.087475 BFGS: 811 17:57:07 -658.343183 0.082193 BFGS: 812 17:57:08 -658.342482 0.034418 BFGS: 813 17:57:09 -658.342872 0.028036 BFGS: 814 17:57:10 -658.342467 0.085714 BFGS: 815 17:57:11 -658.343107 0.023726 BFGS: 816 17:57:13 -658.343218 0.021400 BFGS: 817 17:57:14 -658.342014 0.087519 BFGS: 818 17:57:15 -658.343261 0.081959 BFGS: 819 17:57:16 -658.342436 0.034544 BFGS: 820 17:57:17 -658.342843 0.028221 BFGS: 821 17:57:18 -658.342540 0.085251 BFGS: 822 17:57:19 -658.343088 0.024034 BFGS: 823 17:57:20 -658.343204 0.021702 BFGS: 824 17:57:22 -658.342016 0.087492 BFGS: 825 17:57:23 -658.343283 0.081833 BFGS: 826 17:57:24 -658.343168 0.022739 BFGS: 827 17:57:25 -658.343235 0.021080 BFGS: 828 17:57:26 -658.342022 0.087402 BFGS: 829 17:57:27 -658.343232 0.081917 BFGS: 830 17:57:28 -658.342452 0.034875 BFGS: 831 17:57:29 -658.342852 0.028407 BFGS: 832 17:57:30 -658.342510 0.085484 BFGS: 833 17:57:31 -658.343095 0.023948 BFGS: 834 17:57:31 -658.343209 0.021617 BFGS: 835 17:57:32 -658.342014 0.087487 BFGS: 836 17:57:33 -658.343284 0.081860 BFGS: 837 17:57:34 -658.343168 0.022831 BFGS: 838 17:57:35 -658.343236 0.021118 BFGS: 839 17:57:36 -658.342020 0.087413 BFGS: 840 17:57:38 -658.343233 0.081927 BFGS: 841 17:57:39 -658.342451 0.035173 BFGS: 842 17:57:40 -658.342852 0.028591 BFGS: 843 17:57:41 -658.342508 0.085646 BFGS: 844 17:57:43 -658.343094 0.023981 BFGS: 845 17:57:44 -658.343209 0.021643 BFGS: 846 17:57:45 -658.342013 0.087506 BFGS: 847 17:57:46 -658.343288 0.081892 BFGS: 848 17:57:47 -658.343166 0.022917 BFGS: 849 17:57:48 -658.343234 0.021169 BFGS: 850 17:57:50 -658.342018 0.087549 BFGS: 851 17:57:51 -658.343239 0.081923 BFGS: 852 17:57:52 -658.342449 0.035363 BFGS: 853 17:57:53 -658.342850 0.028720 BFGS: 854 17:57:54 -658.342513 0.085736 BFGS: 855 17:57:55 -658.343092 0.024030 BFGS: 856 17:57:56 -658.343207 0.021686 BFGS: 857 17:57:57 -658.342011 0.087529 BFGS: 858 17:57:58 -658.343292 0.019708 BFGS: 859 17:57:59 -658.343109 0.082894 BFGS: 860 17:58:00 -658.343262 0.081948 BFGS: 861 17:58:02 -658.342422 0.035460 BFGS: 862 17:58:03 -658.342835 0.028687 BFGS: 863 17:58:04 -658.342522 0.085718 BFGS: 864 17:58:05 -658.343085 0.024143 BFGS: 865 17:58:06 -658.343202 0.021786 BFGS: 866 17:58:07 -658.341998 0.087515 BFGS: 867 17:58:08 -658.343289 0.019811 BFGS: 868 17:58:09 -658.343115 0.082889 BFGS: 869 17:58:10 -658.343273 0.081982 BFGS: 870 17:58:11 -658.342402 0.035358 BFGS: 871 17:58:12 -658.342826 0.028653 BFGS: 872 17:58:13 -658.342516 0.085534 BFGS: 873 17:58:14 -658.343081 0.024207 BFGS: 874 17:58:15 -658.343200 0.021819 BFGS: 875 17:58:16 -658.341991 0.087545 BFGS: 876 17:58:17 -658.343288 0.019844 BFGS: 877 17:58:18 -658.343120 0.082857 BFGS: 878 17:58:20 -658.343280 0.081983 BFGS: 879 17:58:21 -658.342417 0.036154 BFGS: 880 17:58:22 -658.342839 0.029166 BFGS: 881 17:58:23 -658.342532 0.086474 BFGS: 882 17:58:24 -658.343084 0.024186 BFGS: 883 17:58:25 -658.343201 0.021807 BFGS: 884 17:58:26 -658.341994 0.087834 BFGS: 885 17:58:27 -658.343288 0.019921 BFGS: 886 17:58:28 -658.343123 0.083007 BFGS: 887 17:58:29 -658.343283 0.082089 BFGS: 888 17:58:31 -658.342393 0.035677 BFGS: 889 17:58:32 -658.342821 0.028815 BFGS: 890 17:58:33 -658.342516 0.085708 BFGS: 891 17:58:34 -658.343078 0.024261 BFGS: 892 17:58:35 -658.343198 0.021828 BFGS: 893 17:58:36 -658.341991 0.087690 BFGS: 894 17:58:37 -658.343287 0.019929 BFGS: 895 17:58:39 -658.343129 0.082908 BFGS: 896 17:58:40 -658.343291 0.082039 BFGS: 897 17:58:41 -658.343172 0.023999 BFGS: 898 17:58:42 -658.343212 0.022366 BFGS: 899 17:58:43 -658.342070 0.090508 BFGS: 900 17:58:44 -658.343290 0.019848 BFGS: 901 17:58:45 -658.343129 0.083364 BFGS: 902 17:58:46 -658.343279 0.082084 BFGS: 903 17:58:47 -658.342391 0.040443 BFGS: 904 17:58:49 -658.342824 0.031266 BFGS: 905 17:58:50 -658.342486 0.088763 BFGS: 906 17:58:51 -658.343081 0.024613 BFGS: 907 17:58:52 -658.343201 0.021734 BFGS: 908 17:58:53 -658.342014 0.090194 BFGS: 909 17:58:54 -658.343286 0.020086 BFGS: 910 17:58:55 -658.343134 0.083661 BFGS: 911 17:58:56 -658.343292 0.082525 BFGS: 912 17:58:57 -658.343231 0.020884 BFGS: 913 17:58:58 -658.343251 0.020432 BFGS: 914 17:58:59 -658.342048 0.087322 BFGS: 915 17:59:00 -658.343222 0.082608 BFGS: 916 17:59:01 -658.342412 0.034011 BFGS: 917 17:59:02 -658.342838 0.028135 BFGS: 918 17:59:03 -658.342431 0.085537 BFGS: 919 17:59:04 -658.343091 0.023963 BFGS: 920 17:59:05 -658.343210 0.021657 BFGS: 921 17:59:06 -658.341998 0.087102 BFGS: 922 17:59:07 -658.343292 0.019731 BFGS: 923 17:59:09 -658.343120 0.082830 BFGS: 924 17:59:10 -658.343276 0.082077 BFGS: 925 17:59:11 -658.342390 0.034972 BFGS: 926 17:59:13 -658.342820 0.028687 BFGS: 927 17:59:14 -658.342501 0.085251 BFGS: 928 17:59:15 -658.343077 0.024299 BFGS: 929 17:59:16 -658.343198 0.021894 BFGS: 930 17:59:17 -658.341990 0.087467 BFGS: 931 17:59:18 -658.343286 0.019866 BFGS: 932 17:59:19 -658.343137 0.082850 BFGS: 933 17:59:21 -658.343295 0.019789 BFGS: 934 17:59:22 -658.343271 0.082185 BFGS: 935 17:59:23 -658.343293 0.082065 BFGS: 936 17:59:24 -658.343269 0.021485 BFGS: 937 17:59:25 -658.343276 0.020712 BFGS: 938 17:59:26 -658.342767 0.092639 BFGS: 939 17:59:27 -658.343273 0.082816 BFGS: 940 17:59:29 -658.342241 0.065197 BFGS: 941 17:59:30 -658.342871 0.041594 BFGS: 942 17:59:31 -658.342735 0.095974 BFGS: 943 17:59:32 -658.343106 0.028352 BFGS: 944 17:59:33 -658.343197 0.022278 BFGS: 945 17:59:34 -658.342588 0.097802 BFGS: 946 17:59:35 -658.343252 0.020381 BFGS: 947 17:59:36 -658.343286 0.020976 BFGS: 948 17:59:38 -658.342360 0.095953 BFGS: 949 17:59:39 -658.343172 0.086275 BFGS: 950 17:59:40 -658.342419 0.046661 BFGS: 951 17:59:41 -658.342864 0.033349 BFGS: 952 17:59:42 -658.342330 0.096191 BFGS: 953 17:59:43 -658.343110 0.024183 BFGS: 954 17:59:44 -658.343220 0.021055 BFGS: 955 17:59:45 -658.342170 0.095124 BFGS: 956 17:59:46 -658.343287 0.020484 BFGS: 957 17:59:47 -658.343154 0.085636 BFGS: 958 17:59:49 -658.343289 0.084170 BFGS: 959 17:59:50 -658.343119 0.025773 BFGS: 960 17:59:52 -658.343176 0.023228 BFGS: 961 17:59:53 -658.342195 0.095309 BFGS: 962 17:59:54 -658.343264 0.020094 BFGS: 963 17:59:55 -658.343223 0.084315 BFGS: 964 17:59:56 -658.343274 0.019997 BFGS: 965 17:59:57 -658.343281 0.020071 BFGS: 966 17:59:58 -658.342118 0.088375 BFGS: 967 17:59:59 -658.343159 0.083678 BFGS: 968 18:00:01 -658.342451 0.034370 BFGS: 969 18:00:02 -658.342861 0.028375 BFGS: 970 18:00:03 -658.342363 0.086698 BFGS: 971 18:00:05 -658.343105 0.024010 BFGS: 972 18:00:05 -658.343220 0.021395 BFGS: 973 18:00:07 -658.342003 0.088135 BFGS: 974 18:00:08 -658.343294 0.082484 BFGS: 975 18:00:09 -658.342954 0.026808 BFGS: 976 18:00:10 -658.343122 0.023623 BFGS: 977 18:00:12 -658.341993 0.088108 BFGS: 978 18:00:13 -658.343246 0.020733 BFGS: 979 18:00:14 -658.343234 0.082486 BFGS: 980 18:00:15 -658.343260 0.020358 BFGS: 981 18:00:16 -658.343271 0.020052 BFGS: 982 18:00:17 -658.342048 0.087448 BFGS: 983 18:00:18 -658.343180 0.082722 BFGS: 984 18:00:19 -658.342449 0.033822 BFGS: 985 18:00:20 -658.342855 0.028321 BFGS: 986 18:00:21 -658.342402 0.085969 BFGS: 987 18:00:22 -658.343099 0.024131 BFGS: 988 18:00:23 -658.343214 0.021608 BFGS: 989 18:00:24 -658.341987 0.087827 BFGS: 990 18:00:25 -658.343294 0.081797 BFGS: 991 18:00:26 -658.343127 0.082711 BFGS: 992 18:00:27 -658.343275 0.082079 BFGS: 993 18:00:28 -658.342422 0.034686 BFGS: 994 18:00:29 -658.342832 0.029027 BFGS: 995 18:00:30 -658.342531 0.085555 BFGS: 996 18:00:31 -658.343079 0.024565 BFGS: 997 18:00:32 -658.343196 0.022042 BFGS: 998 18:00:33 -658.341997 0.087945 BFGS: 999 18:00:34 -658.343284 0.019984 BFGS: 1000 18:00:35 -658.343146 0.082707 BFGS: 1001 18:00:36 -658.343293 0.081861 BFGS: 1002 18:00:37 -658.343281 0.082078 BFGS: 1003 18:00:38 -658.343294 0.019910 BFGS: 1004 18:00:39 -658.343295 0.019834 BFGS: 1005 18:00:40 -658.342901 0.083857 BFGS: 1006 18:00:41 -658.343235 0.082528 BFGS: 1007 18:00:42 -658.342328 0.034903 BFGS: 1008 18:00:43 -658.342853 0.028236 BFGS: 1009 18:00:44 -658.342491 0.085900 BFGS: 1010 18:00:45 -658.343096 0.024130 BFGS: 1011 18:00:46 -658.343200 0.022582 BFGS: 1012 18:00:47 -658.342136 0.087039 BFGS: 1013 18:00:48 -658.343271 0.020217 BFGS: 1014 18:00:49 -658.343196 0.082447 BFGS: 1015 18:00:51 -658.343279 0.019902 BFGS: 1016 18:00:52 -658.343286 0.019939 BFGS: 1017 18:00:52 -658.342217 0.086871 BFGS: 1018 18:00:53 -658.343151 0.082881 BFGS: 1019 18:00:54 -658.342424 0.035188 BFGS: 1020 18:00:55 -658.342847 0.029236 BFGS: 1021 18:00:56 -658.342339 0.087498 BFGS: 1022 18:00:57 -658.343089 0.024111 BFGS: 1023 18:00:58 -658.343203 0.021662 BFGS: 1024 18:01:00 -658.341879 0.088045 BFGS: 1025 18:01:01 -658.343287 0.020285 BFGS: 1026 18:01:02 -658.343108 0.083047 BFGS: 1027 18:01:03 -658.343280 0.082373 BFGS: 1028 18:01:04 -658.342401 0.034337 BFGS: 1029 18:01:05 -658.342804 0.028933 BFGS: 1030 18:01:07 -658.342498 0.085461 BFGS: 1031 18:01:08 -658.343056 0.024750 BFGS: 1032 18:01:09 -658.343178 0.022230 BFGS: 1033 18:01:10 -658.341774 0.088215 BFGS: 1034 18:01:11 -658.343279 0.020116 BFGS: 1035 18:01:12 -658.343120 0.082734 BFGS: 1036 18:01:13 -658.343290 0.020054 BFGS: 1037 18:01:14 -658.343279 0.082152 BFGS: 1038 18:01:15 -658.343292 0.019992 BFGS: 1039 18:01:17 -658.343293 0.019939 BFGS: 1040 18:01:18 -658.342864 0.083357 BFGS: 1041 18:01:19 -658.343232 0.082376 BFGS: 1042 18:01:20 -658.342315 0.031397 BFGS: 1043 18:01:21 -658.342895 0.026282 BFGS: 1044 18:01:22 -658.342756 0.083632 BFGS: 1045 18:01:23 -658.343115 0.023443 BFGS: 1046 18:01:24 -658.343200 0.022127 BFGS: 1047 18:01:25 -658.342606 0.084337 BFGS: 1048 18:01:26 -658.343251 0.020657 BFGS: 1049 18:01:27 -658.343282 0.020300 BFGS: 1050 18:01:28 -658.342164 0.086288 BFGS: 1051 18:01:29 -658.343160 0.082421 BFGS: 1052 18:01:30 -658.342479 0.033187 BFGS: 1053 18:01:31 -658.342864 0.028259 BFGS: 1054 18:01:32 -658.342353 0.085766 BFGS: 1055 18:01:33 -658.343090 0.024126 BFGS: 1056 18:01:34 -658.343198 0.021871 BFGS: 1057 18:01:35 -658.341871 0.087660 BFGS: 1058 18:01:36 -658.343279 0.020321 BFGS: 1059 18:01:37 -658.343127 0.082770 BFGS: 1060 18:01:39 -658.343288 0.020139 BFGS: 1061 18:01:39 -658.343273 0.082211 BFGS: 1062 18:01:40 -658.343290 0.020050 BFGS: 1063 18:01:42 -658.343291 0.080975 BFGS: 1064 18:01:43 -658.343290 0.082043 BFGS: 1065 18:01:44 -658.343292 0.019822 BFGS: 1066 18:01:45 -658.343292 0.080882 BFGS: 1067 18:01:46 -658.343292 0.082026 BFGS: 1068 18:01:48 -658.343292 0.082180 BFGS: 1069 18:01:48 -658.343291 0.081699 BFGS: 1070 18:01:50 -658.343291 0.020089 BFGS: 1071 18:01:51 -658.343292 0.081874 BFGS: 1072 18:01:52 -658.343292 0.019996 BFGS: 1073 18:01:53 -658.343292 0.019831 BFGS: 1074 18:01:54 -658.343222 0.081261 BFGS: 1075 18:01:54 -658.343284 0.082087 BFGS: 1076 18:01:56 -658.342849 0.080027 BFGS: 1077 18:01:56 -658.343155 0.080705 BFGS: 1078 18:01:57 -658.343197 0.081556 BFGS: 1079 18:01:58 -658.343234 0.081091 BFGS: 1080 18:01:59 -658.343261 0.081922 BFGS: 1081 18:02:01 -658.343177 0.081900 BFGS: 1082 18:02:02 -658.343275 0.020615 BFGS: 1083 18:02:03 -658.343283 0.020497 BFGS: 1084 18:02:04 -658.343066 0.082814 BFGS: 1085 18:02:05 -658.343292 0.021488 BFGS: 1086 18:02:06 -658.343266 0.081403 BFGS: 1087 18:02:07 -658.343291 0.081229 BFGS: 1088 18:02:08 -658.343276 0.020547 BFGS: 1089 18:02:09 -658.343280 0.020371 BFGS: 1090 18:02:10 -658.342984 0.083054 BFGS: 1091 18:02:11 -658.343285 0.081511 BFGS: 1092 18:02:12 -658.341994 0.084279 BFGS: 1093 18:02:13 -658.342919 0.082565 BFGS: 1094 18:02:14 -658.342979 0.083674 BFGS: 1095 18:02:15 -658.343145 0.081836 BFGS: 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-658.343233 0.023246 BFGS: 1121 18:02:40 -658.343268 0.025341 BFGS: 1122 18:02:41 -658.341982 0.085931 BFGS: 1123 18:02:41 -658.343166 0.082572 BFGS: 1124 18:02:42 -658.342318 0.086248 BFGS: 1125 18:02:43 -658.342775 0.084193 BFGS: 1126 18:02:44 -658.342166 0.085692 BFGS: 1127 18:02:45 -658.343044 0.082940 BFGS: 1128 18:02:46 -658.343169 0.021433 BFGS: 1129 18:02:46 -658.341925 0.086054 BFGS: 1130 18:02:47 -658.343246 0.024636 BFGS: 1131 18:02:48 -658.343224 0.082562 BFGS: 1132 18:02:49 -658.343256 0.024648 BFGS: 1133 18:02:50 -658.343264 0.024652 BFGS: 1134 18:02:51 -658.340058 0.083495 BFGS: 1135 18:02:52 -658.342829 0.082341 BFGS: 1136 18:02:53 -658.342417 0.086499 BFGS: 1137 18:02:53 -658.342764 0.084682 BFGS: 1138 18:02:54 -658.341886 0.082684 BFGS: 1139 18:02:55 -658.343023 0.022892 BFGS: 1140 18:02:56 -658.343170 0.022827 BFGS: 1141 18:02:57 -658.340436 0.082764 BFGS: 1142 18:02:58 -658.343142 0.081941 BFGS: 1143 18:02:59 -658.342272 0.087043 BFGS: 1144 18:03:00 -658.342657 0.085127 BFGS: 1145 18:03:01 -658.342168 0.082250 BFGS: 1146 18:03:01 -658.342946 0.023209 BFGS: 1147 18:03:02 -658.343108 0.021882 BFGS: 1148 18:03:03 -658.340680 0.082205 BFGS: 1149 18:03:04 -658.343277 0.021153 BFGS: 1150 18:03:05 -658.342888 0.081819 BFGS: 1151 18:03:06 -658.343254 0.081675 BFGS: 1152 18:03:07 -658.342219 0.087009 BFGS: 1153 18:03:08 -658.342617 0.085297 BFGS: 1154 18:03:09 -658.342276 0.082243 BFGS: 1155 18:03:09 -658.342915 0.083933 BFGS: 1156 18:03:10 -658.343083 0.022047 BFGS: 1157 18:03:11 -658.340779 0.081845 BFGS: 1158 18:03:12 -658.343259 0.020442 BFGS: 1159 18:03:13 -658.342957 0.081646 BFGS: 1160 18:03:13 -658.343280 0.020345 BFGS: 1161 18:03:14 -658.343257 0.081507 BFGS: 1162 18:03:16 -658.343283 0.020295 BFGS: 1163 18:03:17 -658.343286 0.020199 BFGS: 1164 18:03:18 -658.341541 0.084332 BFGS: 1165 18:03:18 -658.342989 0.081904 BFGS: 1166 18:03:20 -658.342177 0.038732 BFGS: 1167 18:03:20 -658.342648 0.029459 BFGS: 1168 18:03:21 -658.341859 0.083689 BFGS: 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0.020605 BFGS: 9832 19:27:54 -658.343244 0.020492 BFGS: 9833 19:27:54 -658.338007 0.083281 BFGS: 9834 19:27:54 -658.342303 0.081561 BFGS: 9835 19:27:55 -658.342078 0.029388 BFGS: 9836 19:27:55 -658.342459 0.026474 BFGS: 9837 19:27:56 -658.340991 0.082068 BFGS: 9838 19:27:56 -658.342802 0.023846 BFGS: 9839 19:27:56 -658.343038 0.021974 BFGS: 9840 19:27:57 -658.338835 0.082814 BFGS: 9841 19:27:57 -658.343104 0.081253 BFGS: 9842 19:27:58 -658.341831 0.030901 BFGS: 9843 19:27:58 -658.342238 0.027986 BFGS: 9844 19:27:58 -658.341752 0.081678 BFGS: 9845 19:27:59 -658.342603 0.025334 BFGS: 9846 19:27:59 -658.342854 0.023453 BFGS: 9847 19:27:59 -658.339535 0.082479 BFGS: 9848 19:28:00 -658.343154 0.020954 BFGS: 9849 19:28:00 -658.342903 0.081300 BFGS: 9850 19:28:01 -658.343198 0.020648 BFGS: 9851 19:28:01 -658.343232 0.020540 BFGS: 9852 19:28:01 -658.338054 0.083295 BFGS: 9853 19:28:02 -658.342349 0.081541 BFGS: 9854 19:28:02 -658.342062 0.029622 BFGS: 9855 19:28:03 -658.342446 0.026635 BFGS: 9856 19:28:03 -658.341034 0.082190 BFGS: 9857 19:28:03 -658.342790 0.023945 BFGS: 9858 19:28:04 -658.343027 0.022059 BFGS: 9859 19:28:04 -658.338873 0.082818 BFGS: 9860 19:28:04 -658.343143 0.081247 BFGS: 9861 19:28:05 -658.341821 0.031035 BFGS: 9862 19:28:05 -658.342257 0.027880 BFGS: 9863 19:28:06 -658.341695 0.081731 BFGS: 9864 19:28:06 -658.342620 0.025206 BFGS: 9865 19:28:06 -658.342869 0.023330 BFGS: 9866 19:28:07 -658.339483 0.082505 BFGS: 9867 19:28:07 -658.343167 0.020830 BFGS: 9868 19:28:07 -658.342852 0.081322 BFGS: 9869 19:28:08 -658.343210 0.020606 BFGS: 9870 19:28:08 -658.343244 0.020492 BFGS: 9871 19:28:09 -658.338003 0.083287 BFGS: 9872 19:28:09 -658.342301 0.081562 BFGS: 9873 19:28:09 -658.342077 0.029398 BFGS: 9874 19:28:10 -658.342459 0.026478 BFGS: 9875 19:28:10 -658.340989 0.082072 BFGS: 9876 19:28:10 -658.342802 0.023844 BFGS: 9877 19:28:11 -658.343038 0.021970 BFGS: 9878 19:28:11 -658.338831 0.082818 BFGS: 9879 19:28:12 -658.343103 0.081253 BFGS: 9880 19:28:12 -658.341831 0.030908 BFGS: 9881 19:28:12 -658.342237 0.027989 BFGS: 9882 19:28:13 -658.341750 0.081681 BFGS: 9883 19:28:13 -658.342603 0.025332 BFGS: 9884 19:28:14 -658.342854 0.023450 BFGS: 9885 19:28:14 -658.339532 0.082482 BFGS: 9886 19:28:14 -658.343155 0.020949 BFGS: 9887 19:28:15 -658.342901 0.081301 BFGS: 9888 19:28:15 -658.343198 0.020648 BFGS: 9889 19:28:15 -658.343232 0.020540 BFGS: 9890 19:28:16 -658.338049 0.083295 BFGS: 9891 19:28:16 -658.342347 0.081542 BFGS: 9892 19:28:17 -658.342062 0.029611 BFGS: 9893 19:28:17 -658.342446 0.026630 BFGS: 9894 19:28:17 -658.341031 0.082180 BFGS: 9895 19:28:18 -658.342790 0.023941 BFGS: 9896 19:28:18 -658.343027 0.022056 BFGS: 9897 19:28:18 -658.338869 0.082819 BFGS: 9898 19:28:19 -658.343141 0.081246 BFGS: 9899 19:28:19 -658.341820 0.031030 BFGS: 9900 19:28:20 -658.342256 0.027878 BFGS: 9901 19:28:20 -658.341692 0.081731 BFGS: 9902 19:28:20 -658.342620 0.025204 BFGS: 9903 19:28:21 -658.342869 0.023328 BFGS: 9904 19:28:21 -658.339480 0.082506 BFGS: 9905 19:28:21 -658.343167 0.020826 BFGS: 9906 19:28:22 -658.342850 0.081323 BFGS: 9907 19:28:22 -658.343211 0.020606 BFGS: 9908 19:28:23 -658.343244 0.020492 BFGS: 9909 19:28:23 -658.337999 0.083292 BFGS: 9910 19:28:23 -658.342300 0.081562 BFGS: 9911 19:28:24 -658.342077 0.029406 BFGS: 9912 19:28:24 -658.342459 0.026482 BFGS: 9913 19:28:24 -658.340986 0.082080 BFGS: 9914 19:28:25 -658.342802 0.023842 BFGS: 9915 19:28:25 -658.343038 0.021967 BFGS: 9916 19:28:26 -658.338828 0.082822 BFGS: 9917 19:28:26 -658.343102 0.081254 BFGS: 9918 19:28:26 -658.341830 0.030915 BFGS: 9919 19:28:27 -658.342237 0.027993 BFGS: 9920 19:28:27 -658.341747 0.081683 BFGS: 9921 19:28:27 -658.342603 0.025331 BFGS: 9922 19:28:28 -658.342854 0.023448 BFGS: 9923 19:28:28 -658.339528 0.082484 BFGS: 9924 19:28:29 -658.343155 0.020945 BFGS: 9925 19:28:29 -658.342899 0.081302 BFGS: 9926 19:28:29 -658.343198 0.020648 BFGS: 9927 19:28:30 -658.343232 0.020540 BFGS: 9928 19:28:30 -658.338045 0.083295 BFGS: 9929 19:28:31 -658.342345 0.081543 BFGS: 9930 19:28:31 -658.342061 0.029601 BFGS: 9931 19:28:31 -658.342446 0.026626 BFGS: 9932 19:28:32 -658.341029 0.082172 BFGS: 9933 19:28:32 -658.342790 0.023938 BFGS: 9934 19:28:33 -658.343028 0.022053 BFGS: 9935 19:28:33 -658.338865 0.082820 BFGS: 9936 19:28:33 -658.343140 0.081246 BFGS: 9937 19:28:34 -658.341819 0.031025 BFGS: 9938 19:28:34 -658.342256 0.027877 BFGS: 9939 19:28:34 -658.341690 0.081731 BFGS: 9940 19:28:35 -658.342620 0.025203 BFGS: 9941 19:28:35 -658.342869 0.023325 BFGS: 9942 19:28:36 -658.339476 0.082508 BFGS: 9943 19:28:36 -658.343168 0.020822 BFGS: 9944 19:28:36 -658.342848 0.081323 BFGS: 9945 19:28:37 -658.343211 0.020606 BFGS: 9946 19:28:37 -658.343244 0.020492 BFGS: 9947 19:28:38 -658.337994 0.083297 BFGS: 9948 19:28:38 -658.342298 0.081563 BFGS: 9949 19:28:38 -658.342076 0.029413 BFGS: 9950 19:28:39 -658.342459 0.026486 BFGS: 9951 19:28:39 -658.340984 0.082092 BFGS: 9952 19:28:40 -658.342802 0.023840 BFGS: 9953 19:28:40 -658.343038 0.021963 BFGS: 9954 19:28:40 -658.338824 0.082826 BFGS: 9955 19:28:41 -658.343100 0.081254 BFGS: 9956 19:28:41 -658.341829 0.030921 BFGS: 9957 19:28:42 -658.342237 0.027996 BFGS: 9958 19:28:42 -658.341745 0.081686 BFGS: 9959 19:28:42 -658.342603 0.025329 BFGS: 9960 19:28:43 -658.342855 0.023445 BFGS: 9961 19:28:43 -658.339525 0.082487 BFGS: 9962 19:28:43 -658.343155 0.020941 BFGS: 9963 19:28:44 -658.342898 0.081302 BFGS: 9964 19:28:44 -658.343199 0.020648 BFGS: 9965 19:28:45 -658.343233 0.020539 BFGS: 9966 19:28:45 -658.338041 0.083296 BFGS: 9967 19:28:45 -658.342343 0.081544 BFGS: 9968 19:28:46 -658.342061 0.029592 BFGS: 9969 19:28:46 -658.342446 0.026622 BFGS: 9970 19:28:46 -658.341026 0.082164 BFGS: 9971 19:28:47 -658.342790 0.023935 BFGS: 9972 19:28:47 -658.343028 0.022050 BFGS: 9973 19:28:48 -658.338861 0.082822 BFGS: 9974 19:28:48 -658.343139 0.081245 BFGS: 9975 19:28:48 -658.341819 0.031021 BFGS: 9976 19:28:49 -658.342256 0.027875 BFGS: 9977 19:28:49 -658.341688 0.081731 BFGS: 9978 19:28:50 -658.342620 0.025201 BFGS: 9979 19:28:50 -658.342869 0.023323 BFGS: 9980 19:28:50 -658.339472 0.082509 BFGS: 9981 19:28:50 -658.343168 0.020818 BFGS: 9982 19:28:51 -658.342846 0.081324 BFGS: 9983 19:28:51 -658.343211 0.020605 BFGS: 9984 19:28:51 -658.343245 0.020491 BFGS: 9985 19:28:52 -658.337990 0.083302 BFGS: 9986 19:28:52 -658.342296 0.081564 BFGS: 9987 19:28:52 -658.342076 0.029420 BFGS: 9988 19:28:53 -658.342459 0.026490 BFGS: 9989 19:28:53 -658.340981 0.082103 BFGS: 9990 19:28:53 -658.342802 0.023838 BFGS: 9991 19:28:54 -658.343038 0.021960 BFGS: 9992 19:28:54 -658.338820 0.082830 BFGS: 9993 19:28:55 -658.343099 0.081255 BFGS: 9994 19:28:55 -658.341829 0.030927 BFGS: 9995 19:28:55 -658.342237 0.027999 BFGS: 9996 19:28:56 -658.341743 0.081688 BFGS: 9997 19:28:56 -658.342603 0.025328 BFGS: 9998 19:28:56 -658.342855 0.023442 BFGS: 9999 19:28:57 -658.339522 0.082489 BFGS: 10000 19:28:57 -658.343155 0.020937 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.017618005779331588 eV/Angstrom Maximum stress component: 0.00024611269054093443 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[8.49256146e-02 0.00000000e+00 7.60761354e-01] [5.84925615e-01 5.00000000e-01 7.60761354e-01] [9.15197726e-01 0.00000000e+00 2.39775069e-01] [4.15197726e-01 5.00000000e-01 2.39775069e-01] [2.83745753e-01 0.00000000e+00 1.52103364e-02] [7.83745753e-01 5.00000000e-01 1.52103364e-02] [2.16310185e-01 2.68704145e-32 4.84822156e-01] [7.16310185e-01 5.00000000e-01 4.84822156e-01] [7.81456968e-01 0.00000000e+00 5.14721791e-01] [2.81456968e-01 5.00000000e-01 5.14721791e-01] [7.18568159e-01 0.00000000e+00 9.85326918e-01] [2.18568159e-01 5.00000000e-01 9.85326918e-01] [4.15159662e-01 0.00000000e+00 7.39267537e-01] [9.15159662e-01 5.00000000e-01 7.39267537e-01] [5.84838768e-01 0.00000000e+00 2.60267104e-01] [8.48387679e-02 5.00000000e-01 2.60267104e-01] [7.29023526e-01 8.73821562e-01 8.65568469e-01] [7.29023526e-01 1.26178438e-01 8.65568469e-01] [2.29023526e-01 3.73821562e-01 8.65568469e-01] [2.29023526e-01 6.26178438e-01 8.65568469e-01] [9.23491741e-02 1.39882678e-01 8.81982840e-01] [9.23491741e-02 8.60117322e-01 8.81982840e-01] [5.92349174e-01 6.39882678e-01 8.81982840e-01] [5.92349174e-01 3.60117322e-01 8.81982840e-01] [5.87240031e-01 1.40412933e-01 3.80089561e-01] [5.87240031e-01 8.59587067e-01 3.80089561e-01] [8.72400312e-02 6.40412933e-01 3.80089561e-01] [8.72400312e-02 3.59587067e-01 3.80089561e-01] [4.07632757e-01 1.39882711e-01 6.18035174e-01] [4.07632757e-01 8.60117289e-01 6.18035174e-01] [9.07632757e-01 6.39882711e-01 6.18035174e-01] [9.07632757e-01 3.60117289e-01 6.18035174e-01] [2.73160184e-01 8.73173259e-01 1.34433484e-01] [2.73160184e-01 1.26826741e-01 1.34433484e-01] [7.73160184e-01 3.73173259e-01 1.34433484e-01] [7.73160184e-01 6.26826741e-01 1.34433484e-01] [2.26903217e-01 8.73173690e-01 3.65602173e-01] [2.26903217e-01 1.26826310e-01 3.65602173e-01] [7.26903217e-01 3.73173690e-01 3.65602173e-01] [7.26903217e-01 6.26826310e-01 3.65602173e-01] [7.70982470e-01 8.73825826e-01 6.34477426e-01] [7.70982470e-01 1.26174174e-01 6.34477426e-01] [2.70982470e-01 3.73825826e-01 6.34477426e-01] [2.70982470e-01 6.26174174e-01 6.34477426e-01] [9.12833407e-01 1.40412970e-01 1.19958562e-01] [9.12833407e-01 8.59587030e-01 1.19958562e-01] [4.12833407e-01 6.40412970e-01 1.19958562e-01] [4.12833407e-01 3.59587030e-01 1.19958562e-01] [4.08194203e-01 8.89882464e-01 8.78462945e-01] [4.08194203e-01 1.10117536e-01 8.78462945e-01] [9.08194203e-01 3.89882464e-01 8.78462945e-01] [9.08194203e-01 6.10117536e-01 8.78462945e-01] [9.05834406e-01 1.09924262e-01 3.78298399e-01] [9.05834406e-01 8.90075738e-01 3.78298399e-01] [4.05834406e-01 6.09924262e-01 3.78298399e-01] [4.05834406e-01 3.90075738e-01 3.78298399e-01] [9.18223243e-02 1.10119236e-01 6.21583155e-01] [9.18223243e-02 8.89880764e-01 6.21583155e-01] [5.91822324e-01 6.10119236e-01 6.21583155e-01] [5.91822324e-01 3.89880764e-01 6.21583155e-01] [5.94223661e-01 8.90075892e-01 1.21736757e-01] [5.94223661e-01 1.09924108e-01 1.21736757e-01] [9.42236609e-02 3.90075892e-01 1.21736757e-01] [9.42236609e-02 6.09924108e-01 1.21736757e-01] [9.97019298e-01 2.94870668e-01 4.95920957e-01] [9.97019298e-01 7.05129332e-01 4.95920957e-01] [4.97019298e-01 7.94870668e-01 4.95920957e-01] [4.97019298e-01 2.05129332e-01 4.95920957e-01] [5.03029789e-01 7.05115218e-01 4.11836201e-03] [5.03029789e-01 2.94884782e-01 4.11836201e-03] [3.02978874e-03 2.05115218e-01 4.11836201e-03] [3.02978874e-03 7.94884782e-01 4.11836201e-03] [1.20358436e-01 0.00000000e+00 4.04147804e-01] [6.20358436e-01 5.00000000e-01 4.04147804e-01] [1.77519338e-01 0.00000000e+00 8.41954348e-01] [6.77519338e-01 5.00000000e-01 8.41954348e-01] [8.77522044e-01 0.00000000e+00 5.95424892e-01] [3.77522044e-01 5.00000000e-01 5.95424892e-01] [8.24748135e-01 0.00000000e+00 1.58506764e-01] [3.24748135e-01 5.00000000e-01 1.58506764e-01] [6.22498546e-01 0.00000000e+00 9.04624049e-01] [1.22498546e-01 5.00000000e-01 9.04624049e-01] [6.75308654e-01 0.00000000e+00 3.41534973e-01] [1.75308654e-01 5.00000000e-01 3.41534973e-01] [3.22498651e-01 0.00000000e+00 6.58077199e-01] [8.22498651e-01 5.00000000e-01 6.58077199e-01] [3.79698525e-01 0.00000000e+00 9.58850677e-02] [8.79698525e-01 5.00000000e-01 9.58850677e-02] [5.74835229e-01 7.11204922e-01 9.67031473e-02] [5.74835229e-01 2.88795078e-01 9.67031473e-02] [7.48352292e-02 2.11204922e-01 9.67031473e-02] [7.48352292e-02 7.88795078e-01 9.67031473e-02] [7.30395771e-02 2.89057380e-01 5.96994867e-01] [7.30395771e-02 7.10942620e-01 5.96994867e-01] [5.73039577e-01 7.89057380e-01 5.96994867e-01] [5.73039577e-01 2.10942620e-01 5.96994867e-01] [9.25225224e-01 2.88792881e-01 4.03336453e-01] [9.25225224e-01 7.11207119e-01 4.03336453e-01] [4.25225224e-01 7.88792881e-01 4.03336453e-01] [4.25225224e-01 2.11207119e-01 4.03336453e-01] [4.26973958e-01 7.10940516e-01 9.03043571e-01] [4.26973958e-01 2.89059484e-01 9.03043571e-01] [9.26973958e-01 2.10940516e-01 9.03043571e-01] [9.26973958e-01 7.89059484e-01 9.03043571e-01]] cellpar = Cell([[8.024337880756141, 3.8536133766713275e-17, 0.14667544248893125], [4.2161466173399016e-17, 10.09180323012911, 5.087435011830246e-17], [-8.115598655378767, 4.3557279126841864e-17, 18.127781767806947]]) forces = [[-1.76180058e-02 -2.89543593e-20 1.20022978e-02] [-1.76180058e-02 -2.89543593e-20 1.20022978e-02] [ 1.75888549e-02 2.93676577e-20 -1.18803074e-02] [ 1.75888549e-02 2.93676577e-20 -1.18803074e-02] [-5.21607793e-06 1.02722984e-24 5.67923536e-06] [-5.21607793e-06 1.02722984e-24 5.67923536e-06] [-2.12000765e-06 3.97849843e-23 1.10259343e-05] [-2.12000765e-06 3.97849843e-23 1.10259343e-05] [-5.66893360e-06 -8.80435880e-23 -1.35716227e-05] [-5.66893360e-06 -8.80435880e-23 -1.35716227e-05] [-1.17881704e-05 -2.99758039e-24 1.16570129e-05] [-1.17881704e-05 -2.99758039e-24 1.16570129e-05] [ 1.67848093e-02 2.70143757e-20 -1.15610513e-02] [ 1.67848093e-02 2.70143757e-20 -1.15610513e-02] [-1.75022331e-02 -2.91051635e-20 1.18478994e-02] [-1.75022331e-02 -2.91051635e-20 1.18478994e-02] [-2.47822150e-05 2.98722987e-05 -3.67325429e-05] [-2.47822150e-05 -2.98722987e-05 -3.67325429e-05] [-2.47822150e-05 2.98722987e-05 -3.67325429e-05] [-2.47822150e-05 -2.98722987e-05 -3.67325429e-05] [ 5.46324154e-04 -3.22181420e-04 -1.54747101e-04] [ 5.46324154e-04 3.22181420e-04 -1.54747101e-04] [ 5.46324154e-04 -3.22181420e-04 -1.54747101e-04] [ 5.46324154e-04 3.22181420e-04 -1.54747101e-04] [ 8.75120455e-05 -2.21810250e-04 -8.98225348e-05] [ 8.75120455e-05 2.21810250e-04 -8.98225348e-05] [ 8.75120455e-05 -2.21810250e-04 -8.98225348e-05] [ 8.75120455e-05 2.21810250e-04 -8.98225348e-05] [-2.35069057e-04 -2.57293813e-04 1.18225734e-04] [-2.35069057e-04 2.57293813e-04 1.18225734e-04] [-2.35069057e-04 -2.57293813e-04 1.18225734e-04] [-2.35069057e-04 2.57293813e-04 1.18225734e-04] [-1.49942617e-05 -3.06687071e-06 -1.75790286e-06] [-1.49942617e-05 3.06687071e-06 -1.75790286e-06] [-1.49942617e-05 -3.06687071e-06 -1.75790286e-06] [-1.49942617e-05 3.06687071e-06 -1.75790286e-06] [ 1.46041342e-05 4.60269096e-06 5.73339129e-06] [ 1.46041342e-05 -4.60269096e-06 5.73339129e-06] [ 1.46041342e-05 4.60269096e-06 5.73339129e-06] [ 1.46041342e-05 -4.60269096e-06 5.73339129e-06] [-1.37409212e-05 1.05403318e-05 1.33897682e-05] [-1.37409212e-05 -1.05403318e-05 1.33897682e-05] [-1.37409212e-05 1.05403318e-05 1.33897682e-05] [-1.37409212e-05 -1.05403318e-05 1.33897682e-05] [-2.29357284e-04 -2.45333748e-04 9.92795531e-05] [-2.29357284e-04 2.45333748e-04 9.92795531e-05] [-2.29357284e-04 -2.45333748e-04 9.92795531e-05] [-2.29357284e-04 2.45333748e-04 9.92795531e-05] [-1.33208984e-04 1.42158379e-04 -9.82888245e-05] [-1.33208984e-04 -1.42158379e-04 -9.82888245e-05] [-1.33208984e-04 1.42158379e-04 -9.82888245e-05] [-1.33208984e-04 -1.42158379e-04 -9.82888245e-05] [-1.40300492e-04 -1.24530569e-04 -1.02149356e-04] [-1.40300492e-04 1.24530569e-04 -1.02149356e-04] [-1.40300492e-04 -1.24530569e-04 -1.02149356e-04] [-1.40300492e-04 1.24530569e-04 -1.02149356e-04] [ 1.43381433e-04 -1.25367684e-04 9.23952570e-05] [ 1.43381433e-04 1.25367684e-04 9.23952570e-05] [ 1.43381433e-04 -1.25367684e-04 9.23952570e-05] [ 1.43381433e-04 1.25367684e-04 9.23952570e-05] [ 1.34672251e-04 1.36871909e-04 1.07463111e-04] [ 1.34672251e-04 -1.36871909e-04 1.07463111e-04] [ 1.34672251e-04 1.36871909e-04 1.07463111e-04] [ 1.34672251e-04 -1.36871909e-04 1.07463111e-04] [-6.00780898e-06 -1.18217356e-07 -4.76341120e-05] [-6.00780898e-06 1.18217356e-07 -4.76341120e-05] [-6.00780898e-06 -1.18217356e-07 -4.76341120e-05] [-6.00780898e-06 1.18217356e-07 -4.76341120e-05] [ 4.11575246e-05 -5.95477135e-06 -2.21713210e-04] [ 4.11575246e-05 5.95477135e-06 -2.21713210e-04] [ 4.11575246e-05 -5.95477135e-06 -2.21713210e-04] [ 4.11575246e-05 5.95477135e-06 -2.21713210e-04] [-1.64677436e-04 -1.10768127e-21 -7.31708515e-05] [-1.64677436e-04 -1.10768127e-21 -7.31708515e-05] [-1.67015120e-02 -2.71642971e-20 1.14407911e-02] [-1.67015120e-02 -2.71642971e-20 1.14407911e-02] [ 2.10336266e-04 1.27875891e-21 6.33330420e-05] [ 2.10336266e-04 1.27875891e-21 6.33330420e-05] [ 1.75441721e-02 2.95118094e-20 -1.18016841e-02] [ 1.75441721e-02 2.95118094e-20 -1.18016841e-02] [-1.28008961e-04 -6.96616681e-22 -2.04684767e-05] [-1.28008961e-04 -6.96616681e-22 -2.04684767e-05] [-1.75979216e-02 -2.92491126e-20 1.19160348e-02] [-1.75979216e-02 -2.92491126e-20 1.19160348e-02] [ 1.75263009e-02 2.82169713e-20 -1.20697392e-02] [ 1.75263009e-02 2.82169713e-20 -1.20697392e-02] [ 1.00319958e-04 7.58499362e-22 6.31121147e-05] [ 1.00319958e-04 7.58499362e-22 6.31121147e-05] [ 6.67244464e-05 1.25010412e-05 4.51740127e-04] [ 6.67244464e-05 -1.25010412e-05 4.51740127e-04] [ 6.67244464e-05 1.25010412e-05 4.51740127e-04] [ 6.67244464e-05 -1.25010412e-05 4.51740127e-04] [ 5.15722640e-05 -9.94341286e-05 2.44904381e-05] [ 5.15722640e-05 9.94341286e-05 2.44904381e-05] [ 5.15722640e-05 -9.94341286e-05 2.44904381e-05] [ 5.15722640e-05 9.94341286e-05 2.44904381e-05] [ 7.82361441e-05 2.18187728e-05 -4.19020524e-05] [ 7.82361441e-05 -2.18187728e-05 -4.19020524e-05] [ 7.82361441e-05 2.18187728e-05 -4.19020524e-05] [ 7.82361441e-05 -2.18187728e-05 -4.19020524e-05] [-3.75544090e-04 1.99329922e-04 -8.88884091e-05] [-3.75544090e-04 -1.99329922e-04 -8.88884091e-05] [-3.75544090e-04 1.99329922e-04 -8.88884091e-05] [-3.75544090e-04 -1.99329922e-04 -8.88884091e-05]] stress = [-2.46112691e-04 1.18606628e-05 -1.08378703e-04 2.96298366e-20 1.75192315e-04 -4.79729794e-20] energy per atom = -6.256089245127216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B4_mC104_8_8a14b_8a4b, while relaxed is A9B4_mC104_12_4i7j_4i2j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.