element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_aP30_2_3i_9i_3i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.0183', '0.92165422', '0.89137348', '90.0532', '95.4194', '103.4407', '0.9957359', '0.24908564', '0.97057755', '0.70365761', '0.92863942', '0.2636599', '0.69816354', '0.42328826', '0.2611699', '0.10036925', '0.27363209', '0.66885072', '0.070004926', '0.76950658', '0.70132301', '0.19914831', '0.063638413', '0.033601289', '0.19668969', '0.53593213', '0.033711491', '0.52040478', '0.13161874', '0.2368768', '0.5178965', '0.62682008', '0.2342887', '0.23079468', '0.12906426', '0.40549465', '0.22781696', '0.48793282', '0.40621195', '0.27869739', '0.82007436', '0.27073528', '0.31578845', '0.045800599', '0.22929263', '0.31485542', '0.61185844', '0.2292518', '0.10420235', '0.27609926', '0.44201508'] Parameter values for parameter set 1: ['6.7775', '1.3825895', '0.99430468', '83.5094', '75.9601', '69.7373', '0.75709148', '0.0011147306', '0.73598857', '0.92299988', '0.33483882', '0.57277016', '0.26673272', '0.35208259', '0.90731832', '0.23178876', '0.40353274', '0.54135229', '0.61239375', '0.26425051', '0.63625742', '0.49465368', '0.13777657', '0.36197599', '0.6548869', '0.90512925', '0.11523013', '0.89834602', '0.94027959', '0.3712392', '0.80847639', '0.1347392', '0.045154102', '0.88477946', '0.40443359', '0.91223543', '0.027264404', '0.25524213', '0.23252552', '0.59809072', '0.3866145', '0.25192747', '0.47912857', '0.30143537', '0.45477333', '0.72490732', '0.015737688', '0.22911936', '0.83857573', '0.29268957', '0.10637066'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.9957359 0.24908564 0.97057755] [0.70365761 0.92863942 0.2636599 ] [0.69816354 0.42328826 0.2611699 ] [0.10036925 0.27363209 0.66885072] [0.07000493 0.76950658 0.70132301] [0.19914831 0.06363841 0.03360129] [0.19668969 0.53593213 0.03371149] [0.52040478 0.13161874 0.2368768 ] [0.5178965 0.62682008 0.2342887 ] [0.23079468 0.12906426 0.40549465] [0.22781696 0.48793282 0.40621195] [0.27869739 0.82007436 0.27073528] [0.31578845 0.0458006 0.22929263] [0.31485542 0.61185844 0.2292518 ] [0.10420235 0.27609926 0.44201508]] spacegroup = 2 cell = [[8.0183, 0, 0], [-1.7177463848797, 7.1876926316609, 0], [-0.67502960099312, -0.1681447993181, 7.1133648616]] ========================================= Step Time Energy fmax BFGS: 0 17:52:54 -139.269424 42.4933 BFGS: 1 17:52:54 -152.714837 16.7460 BFGS: 2 17:52:54 -160.584871 19.7117 BFGS: 3 17:52:55 -163.913852 13.2776 BFGS: 4 17:52:55 -167.173440 8.7017 BFGS: 5 17:52:55 -168.001591 6.2243 BFGS: 6 17:52:56 -169.006562 3.3849 BFGS: 7 17:52:56 -169.276328 5.1866 BFGS: 8 17:52:56 -169.660395 5.1950 BFGS: 9 17:52:57 -170.290941 4.5473 BFGS: 10 17:52:57 -170.792205 3.2435 BFGS: 11 17:52:58 -171.265477 3.0888 BFGS: 12 17:52:58 -171.747620 3.3718 BFGS: 13 17:52:59 -172.247145 3.4793 BFGS: 14 17:52:59 -172.770070 3.8012 BFGS: 15 17:53:00 -173.323257 4.1564 BFGS: 16 17:53:00 -173.929703 4.9353 BFGS: 17 17:53:00 -174.583481 5.8125 BFGS: 18 17:53:01 -175.285158 6.8193 BFGS: 19 17:53:01 -176.024386 7.6535 BFGS: 20 17:53:01 -176.805147 8.5839 BFGS: 21 17:53:01 -177.613941 9.3045 BFGS: 22 17:53:02 -178.446986 9.9666 BFGS: 23 17:53:03 -179.281806 10.3546 BFGS: 24 17:53:03 -180.100901 10.6100 BFGS: 25 17:53:04 -180.863085 10.6231 BFGS: 26 17:53:05 -181.606260 10.7018 BFGS: 27 17:53:06 -182.343674 10.8452 BFGS: 28 17:53:06 -183.109182 11.3870 BFGS: 29 17:53:06 -183.881542 12.6626 BFGS: 30 17:53:07 -184.665504 14.8164 BFGS: 31 17:53:07 -185.444148 18.2143 BFGS: 32 17:53:08 -186.222876 22.0385 BFGS: 33 17:53:08 -186.999650 25.2248 BFGS: 34 17:53:08 -187.818558 26.9602 BFGS: 35 17:53:09 -188.644993 28.4988 BFGS: 36 17:53:09 -189.508617 29.3178 BFGS: 37 17:53:10 -190.375785 30.1697 BFGS: 38 17:53:10 -191.319911 30.3675 BFGS: 39 17:53:11 -192.286887 31.6906 BFGS: 40 17:53:12 -193.223063 33.3878 BFGS: 41 17:53:13 -194.732592 32.5585 BFGS: 42 17:53:13 -196.263450 31.7552 BFGS: 43 17:53:14 -198.023851 30.6931 BFGS: 44 17:53:14 -200.003654 30.0075 BFGS: 45 17:53:15 -202.348315 29.4728 BFGS: 46 17:53:15 -205.187073 29.1954 BFGS: 47 17:53:16 -208.517227 28.8915 BFGS: 48 17:53:16 -212.060833 28.6658 BFGS: 49 17:53:17 -214.860210 28.1866 BFGS: 50 17:53:17 -216.804634 26.7427 BFGS: 51 17:53:18 -218.622620 25.0422 BFGS: 52 17:53:18 -220.427565 23.8210 BFGS: 53 17:53:19 -222.136565 22.1065 BFGS: 54 17:53:19 -224.570082 21.5106 BFGS: 55 17:53:19 -227.120891 20.7108 BFGS: 56 17:53:20 -229.732508 19.9455 BFGS: 57 17:53:20 -232.171122 19.9810 BFGS: 58 17:53:21 -234.851740 19.6717 BFGS: 59 17:53:22 -237.840119 19.2444 BFGS: 60 17:53:23 -241.112744 18.9193 BFGS: 61 17:53:23 -243.610325 18.6408 BFGS: 62 17:53:24 -247.237217 16.8399 BFGS: 63 17:53:24 -250.582572 15.1679 BFGS: 64 17:53:25 -253.252111 13.7444 BFGS: 65 17:53:25 -255.537819 14.1732 BFGS: 66 17:53:26 -257.678832 15.1701 BFGS: 67 17:53:27 -259.790994 16.0927 BFGS: 68 17:53:27 -261.898900 16.9682 BFGS: 69 17:53:28 -263.995288 17.6859 BFGS: 70 17:53:29 -266.079072 20.0975 BFGS: 71 17:53:29 -268.166043 22.6762 BFGS: 72 17:53:30 -270.248539 24.9193 BFGS: 73 17:53:30 -272.279538 27.1239 BFGS: 74 17:53:31 -274.307076 28.4038 BFGS: 75 17:53:32 -276.259155 29.5453 BFGS: 76 17:53:32 -278.196356 28.8347 BFGS: 77 17:53:33 -280.065370 29.2526 BFGS: 78 17:53:33 -282.001365 28.8019 BFGS: 79 17:53:33 -283.892350 28.9715 BFGS: 80 17:53:34 -285.824745 28.4211 BFGS: 81 17:53:34 -287.717424 28.5602 BFGS: 82 17:53:35 -289.610111 27.9564 BFGS: 83 17:53:36 -291.551188 27.7780 BFGS: 84 17:53:37 -293.481670 27.4352 BFGS: 85 17:53:38 -295.418334 27.3251 BFGS: 86 17:53:38 -297.360183 27.5576 BFGS: 87 17:53:39 -299.252180 28.3557 BFGS: 88 17:53:39 -301.108775 28.9919 BFGS: 89 17:53:40 -302.872185 29.4553 BFGS: 90 17:53:40 -304.669083 28.5802 BFGS: 91 17:53:41 -306.465510 28.2940 BFGS: 92 17:53:42 -308.294503 27.7350 BFGS: 93 17:53:43 -310.094385 27.2044 BFGS: 94 17:53:44 -311.901434 26.5871 BFGS: 95 17:53:44 -313.653557 25.7812 BFGS: 96 17:53:44 -315.386641 25.2931 BFGS: 97 17:53:45 -317.059717 24.3702 BFGS: 98 17:53:46 -318.697075 23.9461 BFGS: 99 17:53:46 -320.278895 23.1278 BFGS: 100 17:53:47 -321.818114 22.6782 BFGS: 101 17:53:47 -323.307623 22.0505 BFGS: 102 17:53:48 -324.753428 21.6113 BFGS: 103 17:53:49 -326.152791 21.1610 BFGS: 104 17:53:49 -327.506250 20.7836 BFGS: 105 17:53:50 -328.814359 20.4663 BFGS: 106 17:53:51 -330.079273 20.1568 BFGS: 107 17:53:52 -331.311179 19.9364 BFGS: 108 17:53:53 -332.518111 19.6533 BFGS: 109 17:53:54 -333.719654 19.4799 BFGS: 110 17:53:54 -334.922738 19.1986 BFGS: 111 17:53:55 -336.148442 19.0223 BFGS: 112 17:53:56 -337.397689 18.7663 BFGS: 113 17:53:56 -338.686063 18.5887 BFGS: 114 17:53:57 -340.010884 18.9001 BFGS: 115 17:53:58 -341.379735 19.3945 BFGS: 116 17:53:59 -342.786949 19.8823 BFGS: 117 17:53:59 -344.235346 20.3406 BFGS: 118 17:54:00 -345.717401 20.7774 BFGS: 119 17:54:01 -347.235812 21.1688 BFGS: 120 17:54:01 -348.785469 21.5131 BFGS: 121 17:54:02 -350.368533 21.7822 BFGS: 122 17:54:02 -351.985471 21.9675 BFGS: 123 17:54:03 -353.636559 22.0401 BFGS: 124 17:54:05 -355.315598 21.9930 BFGS: 125 17:54:05 -357.018393 21.7889 BFGS: 126 17:54:06 -358.718721 21.4190 BFGS: 127 17:54:06 -360.311199 20.7882 BFGS: 128 17:54:07 -361.829968 19.4923 BFGS: 129 17:54:07 -363.158371 17.9054 BFGS: 130 17:54:08 -364.198850 16.1597 BFGS: 131 17:54:09 -365.121188 15.8904 BFGS: 132 17:54:10 -365.856840 16.5082 BFGS: 133 17:54:11 -366.545904 17.4120 BFGS: 134 17:54:12 -367.171094 17.6919 BFGS: 135 17:54:13 -367.804973 18.2624 BFGS: 136 17:54:14 -368.437872 18.4882 BFGS: 137 17:54:15 -369.087993 18.7861 BFGS: 138 17:54:15 -369.746913 18.9581 BFGS: 139 17:54:17 -370.417611 19.1561 BFGS: 140 17:54:17 -371.095948 19.2915 BFGS: 141 17:54:18 -371.781497 19.4514 BFGS: 142 17:54:19 -372.473715 19.5757 BFGS: 143 17:54:20 -373.170408 19.7122 BFGS: 144 17:54:22 -373.872600 19.8138 BFGS: 145 17:54:23 -374.580817 19.9062 BFGS: 146 17:54:25 -375.297278 19.8861 BFGS: 147 17:54:25 -376.080133 19.8056 BFGS: 148 17:54:26 -376.877454 20.2682 BFGS: 149 17:54:28 -377.654101 20.3981 BFGS: 150 17:54:28 -378.407440 20.5623 BFGS: 151 17:54:30 -379.147171 20.7247 BFGS: 152 17:54:31 -379.878227 20.9061 BFGS: 153 17:54:32 -380.603388 21.0918 BFGS: 154 17:54:32 -381.324577 21.2859 BFGS: 155 17:54:33 -382.042648 21.4817 BFGS: 156 17:54:34 -382.759452 21.6871 BFGS: 157 17:54:35 -383.474832 21.8890 BFGS: 158 17:54:36 -384.190017 22.0984 BFGS: 159 17:54:36 -384.904852 22.3013 BFGS: 160 17:54:37 -385.620845 22.5169 BFGS: 161 17:54:38 -386.337066 22.7095 BFGS: 162 17:54:39 -387.055794 22.9215 BFGS: 163 17:54:40 -387.775544 23.1129 BFGS: 164 17:54:41 -388.498402 23.3185 BFGS: 165 17:54:42 -389.223265 23.4938 BFGS: 166 17:54:43 -389.952000 23.6978 BFGS: 167 17:54:44 -390.683307 23.8710 BFGS: 168 17:54:45 -391.419007 24.0699 BFGS: 169 17:54:46 -392.156220 24.2420 BFGS: 170 17:54:48 -392.894682 24.4126 BFGS: 171 17:54:49 -393.641674 24.4820 BFGS: 172 17:54:50 -394.389065 24.5434 BFGS: 173 17:54:52 -395.143237 24.6012 BFGS: 174 17:54:53 -395.907404 24.5966 BFGS: 175 17:54:54 -396.686238 24.5926 BFGS: 176 17:54:55 -397.478014 24.4275 BFGS: 177 17:54:55 -398.284747 24.3952 BFGS: 178 17:54:56 -399.091398 24.9067 BFGS: 179 17:54:57 -399.905226 24.3492 BFGS: 180 17:54:58 -400.712316 23.8736 BFGS: 181 17:54:59 -401.506089 23.3452 BFGS: 182 17:54:59 -402.287664 22.7544 BFGS: 183 17:55:00 -403.060251 22.0524 BFGS: 184 17:55:01 -403.837304 21.3184 BFGS: 185 17:55:02 -404.623041 20.4967 BFGS: 186 17:55:03 -405.432199 20.4698 BFGS: 187 17:55:04 -406.261497 20.7994 BFGS: 188 17:55:05 -407.124985 21.3866 BFGS: 189 17:55:06 -408.004909 21.6923 BFGS: 190 17:55:06 -408.917965 22.2681 BFGS: 191 17:55:08 -409.821818 22.3779 BFGS: 192 17:55:08 -410.746198 22.8988 BFGS: 193 17:55:10 -411.642636 22.7838 BFGS: 194 17:55:11 -412.559179 23.0652 BFGS: 195 17:55:11 -413.458771 22.7734 BFGS: 196 17:55:12 -414.354671 22.7062 BFGS: 197 17:55:13 -415.199552 22.3737 BFGS: 198 17:55:15 -416.017498 22.0119 BFGS: 199 17:55:16 -416.776792 21.7047 BFGS: 200 17:55:17 -417.535989 21.2316 BFGS: 201 17:55:20 -418.255094 20.8895 BFGS: 202 17:55:20 -418.977949 20.4203 BFGS: 203 17:55:22 -419.680433 20.0390 BFGS: 204 17:55:22 -420.385578 19.6103 BFGS: 205 17:55:23 -421.084400 19.2052 BFGS: 206 17:55:24 -421.785624 18.8352 BFGS: 207 17:55:25 -422.489917 18.4167 BFGS: 208 17:55:25 -423.192108 18.0965 BFGS: 209 17:55:26 -423.910626 17.6874 BFGS: 210 17:55:27 -424.621202 17.6509 BFGS: 211 17:55:27 -425.355676 18.0110 BFGS: 212 17:55:28 -426.082709 18.1592 BFGS: 213 17:55:29 -426.834848 18.5005 BFGS: 214 17:55:30 -427.585976 18.7308 BFGS: 215 17:55:30 -428.359996 19.0537 BFGS: 216 17:55:31 -429.140230 19.3315 BFGS: 217 17:55:32 -429.941174 19.6308 BFGS: 218 17:55:33 -430.757385 19.9310 BFGS: 219 17:55:34 -431.582592 20.1873 BFGS: 220 17:55:35 -432.440636 20.4896 BFGS: 221 17:55:35 -433.287685 20.6677 BFGS: 222 17:55:36 -434.189942 20.9571 BFGS: 223 17:55:36 -435.062135 21.0601 BFGS: 224 17:55:37 -435.994322 21.2678 BFGS: 225 17:55:38 -436.902504 21.3203 BFGS: 226 17:55:39 -437.854763 21.3949 BFGS: 227 17:55:40 -438.771474 21.3113 BFGS: 228 17:55:41 -439.687075 21.1230 BFGS: 229 17:55:43 -440.565050 20.5824 BFGS: 230 17:55:43 -441.639518 19.5444 BFGS: 231 17:55:43 -442.691276 17.8901 BFGS: 232 17:55:43 -443.532204 16.6560 BFGS: 233 17:55:44 -444.323268 15.5896 BFGS: 234 17:55:45 -445.199284 14.8181 BFGS: 235 17:55:47 -446.062840 14.2814 BFGS: 236 17:55:47 -446.941542 13.8337 BFGS: 237 17:55:48 -447.784952 13.5003 BFGS: 238 17:55:49 -448.655770 13.1236 BFGS: 239 17:55:50 -449.443096 12.8442 BFGS: 240 17:55:50 -450.255570 12.4845 BFGS: 241 17:55:50 -450.969850 12.3553 BFGS: 242 17:55:50 -451.685998 12.6239 BFGS: 243 17:55:51 -452.346606 12.9594 BFGS: 244 17:55:52 -452.988992 13.2773 BFGS: 245 17:55:55 -453.609784 13.5924 BFGS: 246 17:55:57 -454.222875 13.8481 BFGS: 247 17:55:57 -454.840138 14.0878 BFGS: 248 17:55:58 -455.464767 14.2610 BFGS: 249 17:55:59 -456.110005 14.4218 BFGS: 250 17:56:00 -456.774434 14.5165 BFGS: 251 17:56:00 -457.470084 14.6024 BFGS: 252 17:56:00 -458.194161 14.6089 BFGS: 253 17:56:00 -458.970407 14.5945 BFGS: 254 17:56:00 -459.818479 14.4297 BFGS: 255 17:56:00 -460.740631 14.2186 BFGS: 256 17:56:00 -461.757958 13.8256 BFGS: 257 17:56:01 -462.814155 13.4414 BFGS: 258 17:56:01 -463.773586 12.9835 BFGS: 259 17:56:02 -464.724925 12.5670 BFGS: 260 17:56:03 -465.566391 12.1514 BFGS: 261 17:56:03 -466.348638 11.8823 BFGS: 262 17:56:03 -466.984895 11.6038 BFGS: 263 17:56:03 -467.630154 11.2149 BFGS: 264 17:56:03 -468.250058 11.0063 BFGS: 265 17:56:04 -468.894583 10.6623 BFGS: 266 17:56:05 -469.567318 10.4214 BFGS: 267 17:56:06 -470.266928 10.0916 BFGS: 268 17:56:06 -470.958964 9.7794 BFGS: 269 17:56:07 -471.643646 9.5835 BFGS: 270 17:56:08 -472.332572 9.5542 BFGS: 271 17:56:08 -473.021083 9.5219 BFGS: 272 17:56:10 -473.713710 9.5015 BFGS: 273 17:56:11 -474.419013 10.3066 BFGS: 274 17:56:12 -475.143744 11.2363 BFGS: 275 17:56:12 -475.894194 12.2244 BFGS: 276 17:56:12 -476.670648 13.2346 BFGS: 277 17:56:13 -477.463867 14.2164 BFGS: 278 17:56:14 -478.263342 15.1258 BFGS: 279 17:56:16 -479.058213 15.9226 BFGS: 280 17:56:17 -479.842456 16.5743 BFGS: 281 17:56:18 -480.602592 17.0822 BFGS: 282 17:56:18 -481.323042 17.4048 BFGS: 283 17:56:19 -482.012865 19.0577 BFGS: 284 17:56:20 -482.720491 18.9704 BFGS: 285 17:56:21 -483.534014 19.4446 BFGS: 286 17:56:22 -484.485088 21.1392 BFGS: 287 17:56:22 -485.618718 22.0829 BFGS: 288 17:56:22 -486.930585 23.9005 BFGS: 289 17:56:23 -488.384099 24.2906 BFGS: 290 17:56:23 -489.948248 24.6298 BFGS: 291 17:56:24 -491.386063 23.0373 BFGS: 292 17:56:25 -492.598535 20.6248 BFGS: 293 17:56:26 -493.652467 17.8676 BFGS: 294 17:56:26 -494.685522 15.8349 BFGS: 295 17:56:28 -495.698864 13.1607 BFGS: 296 17:56:28 -496.709619 11.8255 BFGS: 297 17:56:29 -497.540820 11.5862 BFGS: 298 17:56:30 -498.280458 11.8973 BFGS: 299 17:56:31 -498.945941 12.0782 BFGS: 300 17:56:33 -499.573485 12.0871 BFGS: 301 17:56:34 -500.162130 12.0410 BFGS: 302 17:56:35 -500.733711 12.0939 BFGS: 303 17:56:36 -501.283625 12.1950 BFGS: 304 17:56:37 -501.827998 12.3138 BFGS: 305 17:56:37 -502.361291 12.4003 BFGS: 306 17:56:38 -502.895751 12.4983 BFGS: 307 17:56:38 -503.425673 12.5778 BFGS: 308 17:56:38 -503.960537 12.6608 BFGS: 309 17:56:38 -504.494417 12.7381 BFGS: 310 17:56:39 -505.034333 12.8074 BFGS: 311 17:56:40 -505.573948 12.8673 BFGS: 312 17:56:40 -506.118130 12.9209 BFGS: 313 17:56:41 -506.659781 12.9679 BFGS: 314 17:56:42 -507.202299 12.9979 BFGS: 315 17:56:42 -507.735924 13.0204 BFGS: 316 17:56:43 -508.266562 13.0243 BFGS: 317 17:56:44 -508.782067 13.0166 BFGS: 318 17:56:45 -509.293601 12.9850 BFGS: 319 17:56:46 -509.785355 12.9529 BFGS: 320 17:56:47 -510.267784 12.9030 BFGS: 321 17:56:47 -510.741597 12.8527 BFGS: 322 17:56:48 -511.194098 12.8020 BFGS: 323 17:56:49 -511.640110 12.9019 BFGS: 324 17:56:49 -512.073067 13.0314 BFGS: 325 17:56:50 -512.499648 13.1668 BFGS: 326 17:56:51 -512.916348 13.2683 BFGS: 327 17:56:52 -513.326279 13.3955 BFGS: 328 17:56:53 -513.727565 13.4591 BFGS: 329 17:56:54 -514.121858 13.5908 BFGS: 330 17:56:55 -514.508543 13.6254 BFGS: 331 17:56:56 -514.887573 13.7555 BFGS: 332 17:56:56 -515.259489 13.7673 BFGS: 333 17:56:58 -515.623679 13.8807 BFGS: 334 17:56:58 -515.981234 13.8878 BFGS: 335 17:56:59 -516.331053 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0.8279 BFGS: 2488 18:25:24 -677.489681 0.8248 BFGS: 2489 18:25:24 -677.491545 0.8220 BFGS: 2490 18:25:25 -677.493417 0.8187 BFGS: 2491 18:25:26 -677.495270 0.8153 BFGS: 2492 18:25:28 -677.497132 0.8110 BFGS: 2493 18:25:29 -677.498971 0.8085 BFGS: 2494 18:25:30 -677.500816 0.8050 BFGS: 2495 18:25:30 -677.502642 0.8017 BFGS: 2496 18:25:31 -677.504471 0.7984 BFGS: 2497 18:25:32 -677.506280 0.7948 BFGS: 2498 18:25:33 -677.508092 0.7915 BFGS: 2499 18:25:34 -677.509884 0.7879 BFGS: 2500 18:25:34 -677.511677 0.7843 BFGS: 2501 18:25:34 -677.513451 0.7809 BFGS: 2502 18:25:35 -677.515222 0.7773 BFGS: 2503 18:25:36 -677.516976 0.7737 BFGS: 2504 18:25:36 -677.518725 0.7702 BFGS: 2505 18:25:36 -677.520458 0.7664 BFGS: 2506 18:25:36 -677.522184 0.7628 BFGS: 2507 18:25:38 -677.523894 0.7593 BFGS: 2508 18:25:39 -677.525596 0.7556 BFGS: 2509 18:25:40 -677.527281 0.7519 BFGS: 2510 18:25:41 -677.528958 0.7481 BFGS: 2511 18:25:42 -677.530618 0.7443 BFGS: 2512 18:25:43 -677.532268 0.7406 BFGS: 2513 18:25:43 -677.533900 0.7367 BFGS: 2514 18:25:44 -677.535523 0.7328 BFGS: 2515 18:25:44 -677.537126 0.7289 BFGS: 2516 18:25:44 -677.538723 0.7247 BFGS: 2517 18:25:45 -677.540298 0.7210 BFGS: 2518 18:25:46 -677.541866 0.7162 BFGS: 2519 18:25:47 -677.543412 0.7134 BFGS: 2520 18:25:49 -677.544946 0.7090 BFGS: 2521 18:25:50 -677.546462 0.7053 BFGS: 2522 18:25:50 -677.547964 0.7010 BFGS: 2523 18:25:51 -677.549446 0.6969 BFGS: 2524 18:25:52 -677.550916 0.6927 BFGS: 2525 18:25:52 -677.552364 0.6885 BFGS: 2526 18:25:54 -677.553804 0.6832 BFGS: 2527 18:25:55 -677.555217 0.6797 BFGS: 2528 18:25:56 -677.556620 0.6751 BFGS: 2529 18:25:57 -677.558000 0.6710 BFGS: 2530 18:25:58 -677.559367 0.6665 BFGS: 2531 18:25:58 -677.560710 0.6622 BFGS: 2532 18:25:58 -677.562043 0.6576 BFGS: 2533 18:25:59 -677.563347 0.6525 BFGS: 2534 18:25:59 -677.564650 0.6476 BFGS: 2535 18:25:59 -677.565910 0.6435 BFGS: 2536 18:25:59 -677.567181 0.6384 BFGS: 2537 18:25:59 -677.568395 0.6344 BFGS: 2538 18:25:59 -677.569635 0.6288 BFGS: 2539 18:25:59 -677.570804 0.6250 BFGS: 2540 18:26:00 -677.572004 0.6191 BFGS: 2541 18:26:00 -677.573139 0.6151 BFGS: 2542 18:26:00 -677.574290 0.6091 BFGS: 2543 18:26:01 -677.575396 0.6053 BFGS: 2544 18:26:02 -677.576499 0.5997 BFGS: 2545 18:26:03 -677.577573 0.5943 BFGS: 2546 18:26:04 -677.578631 0.5891 BFGS: 2547 18:26:05 -677.579663 0.5840 BFGS: 2548 18:26:05 -677.580679 0.5786 BFGS: 2549 18:26:07 -677.581670 0.5733 BFGS: 2550 18:26:07 -677.582642 0.5678 BFGS: 2551 18:26:08 -677.583591 0.5624 BFGS: 2552 18:26:09 -677.584521 0.5568 BFGS: 2553 18:26:10 -677.585427 0.5512 BFGS: 2554 18:26:11 -677.586314 0.5454 BFGS: 2555 18:26:12 -677.587181 0.5389 BFGS: 2556 18:26:13 -677.588024 0.5332 BFGS: 2557 18:26:13 -677.588847 0.5273 BFGS: 2558 18:26:13 -677.589648 0.5214 BFGS: 2559 18:26:14 -677.590427 0.5153 BFGS: 2560 18:26:15 -677.591185 0.5092 BFGS: 2561 18:26:16 -677.591920 0.5031 BFGS: 2562 18:26:16 -677.592634 0.4968 BFGS: 2563 18:26:16 -677.593325 0.4905 BFGS: 2564 18:26:17 -677.593996 0.4840 BFGS: 2565 18:26:18 -677.594644 0.4776 BFGS: 2566 18:26:19 -677.595272 0.4709 BFGS: 2567 18:26:21 -677.595876 0.4644 BFGS: 2568 18:26:22 -677.596462 0.4566 BFGS: 2569 18:26:22 -677.597022 0.4508 BFGS: 2570 18:26:23 -677.597565 0.4434 BFGS: 2571 18:26:24 -677.598083 0.4371 BFGS: 2572 18:26:25 -677.598584 0.4297 BFGS: 2573 18:26:26 -677.599059 0.4230 BFGS: 2574 18:26:27 -677.599520 0.4149 BFGS: 2575 18:26:27 -677.599955 0.4082 BFGS: 2576 18:26:29 -677.600374 0.4009 BFGS: 2577 18:26:30 -677.600768 0.3938 BFGS: 2578 18:26:32 -677.601147 0.3861 BFGS: 2579 18:26:33 -677.601500 0.3793 BFGS: 2580 18:26:35 -677.601840 0.3709 BFGS: 2581 18:26:35 -677.602152 0.3644 BFGS: 2582 18:26:36 -677.602455 0.3553 BFGS: 2583 18:26:36 -677.602728 0.3490 BFGS: 2584 18:26:36 -677.602993 0.3398 BFGS: 2585 18:26:36 -677.603231 0.3336 BFGS: 2586 18:26:36 -677.603458 0.3241 BFGS: 2587 18:26:37 -677.603662 0.3172 BFGS: 2588 18:26:38 -677.603854 0.3079 BFGS: 2589 18:26:38 -677.604025 0.3011 BFGS: 2590 18:26:38 -677.604184 0.2917 BFGS: 2591 18:26:39 -677.604325 0.2841 BFGS: 2592 18:26:40 -677.604453 0.2839 BFGS: 2593 18:26:40 -677.604566 0.2833 BFGS: 2594 18:26:41 -677.604668 0.2834 BFGS: 2595 18:26:41 -677.604758 0.2829 BFGS: 2596 18:26:42 -677.604839 0.2833 BFGS: 2597 18:26:44 -677.604912 0.2830 BFGS: 2598 18:26:45 -677.604981 0.2836 BFGS: 2599 18:26:45 -677.605047 0.2835 BFGS: 2600 18:26:46 -677.605115 0.2846 BFGS: 2601 18:26:46 -677.605187 0.2848 BFGS: 2602 18:26:47 -677.605268 0.2865 BFGS: 2603 18:26:48 -677.605360 0.2871 BFGS: 2604 18:26:50 -677.605468 0.2895 BFGS: 2605 18:26:51 -677.605592 0.2907 BFGS: 2606 18:26:52 -677.605743 0.2944 BFGS: 2607 18:26:53 -677.605915 0.2963 BFGS: 2608 18:26:53 -677.606132 0.3078 BFGS: 2609 18:26:55 -677.606373 0.3230 BFGS: 2610 18:26:55 -677.606504 0.3378 BFGS: 2611 18:26:55 -677.606571 0.3357 BFGS: 2612 18:26:56 -677.606606 0.3332 BFGS: 2613 18:26:56 -677.606632 0.3286 BFGS: 2614 18:26:57 -677.606646 0.3223 BFGS: 2615 18:26:58 -677.606651 0.3216 BFGS: 2616 18:26:59 -677.606665 0.3131 BFGS: 2617 18:27:00 -677.606679 0.3155 BFGS: 2618 18:27:00 -677.606700 0.3173 BFGS: 2619 18:27:02 -677.606709 0.3213 BFGS: 2620 18:27:03 -677.606713 0.3234 BFGS: 2621 18:27:03 -677.606715 0.3217 BFGS: 2622 18:27:04 -677.606717 0.3186 BFGS: 2623 18:27:06 -677.606719 0.3176 BFGS: 2624 18:27:06 -677.606719 0.3176 BFGS: 2625 18:27:07 -677.606720 0.3172 BFGS: 2626 18:27:08 -677.606720 0.3166 BFGS: 2627 18:27:09 -677.606721 0.3160 BFGS: 2628 18:27:10 -677.606721 0.3158 BFGS: 2629 18:27:11 -677.606721 0.3159 BFGS: 2630 18:27:11 -677.606721 0.3165 BFGS: 2631 18:27:12 -677.606722 0.3171 BFGS: 2632 18:27:12 -677.606722 0.3178 BFGS: 2633 18:27:13 -677.606722 0.3182 BFGS: 2634 18:27:13 -677.606722 0.3185 BFGS: 2635 18:27:15 -677.606722 0.3184 BFGS: 2636 18:27:16 -677.606722 0.3182 BFGS: 2637 18:27:18 -677.606722 0.3179 BFGS: 2638 18:27:18 -677.606722 0.3176 BFGS: 2639 18:27:19 -677.606722 0.3175 BFGS: 2640 18:27:19 -677.606722 0.3173 BFGS: 2641 18:27:20 -677.606722 0.3174 BFGS: 2642 18:27:22 -677.606722 0.3173 BFGS: 2643 18:27:23 -677.606722 0.3174 BFGS: 2644 18:27:24 -677.606722 0.3173 BFGS: 2645 18:27:24 -677.606722 0.3173 BFGS: 2646 18:27:24 -677.606722 0.3173 BFGS: 2647 18:27:25 -677.606722 0.3173 BFGS: 2648 18:27:25 -677.606722 0.3172 BFGS: 2649 18:27:26 -677.606722 0.3172 BFGS: 2650 18:27:27 -677.606722 0.3172 BFGS: 2651 18:27:28 -677.606722 0.3172 BFGS: 2652 18:27:28 -677.606722 0.3172 BFGS: 2653 18:27:30 -677.606722 0.3173 BFGS: 2654 18:27:30 -677.606722 0.3173 BFGS: 2655 18:27:31 -677.606722 0.3174 BFGS: 2656 18:27:32 -677.606723 0.3176 BFGS: 2657 18:27:33 -677.606723 0.3179 BFGS: 2658 18:27:34 -677.606724 0.3185 BFGS: 2659 18:27:34 -677.606725 0.3194 BFGS: 2660 18:27:35 -677.606729 0.3208 BFGS: 2661 18:27:36 -677.606740 0.3229 BFGS: 2662 18:27:36 -677.606767 0.3259 BFGS: 2663 18:27:36 -677.606834 0.3303 BFGS: 2664 18:27:37 -677.607003 0.3357 BFGS: 2665 18:27:38 -677.607401 0.3672 BFGS: 2666 18:27:38 -677.608182 0.4539 BFGS: 2667 18:27:40 -677.609118 0.5143 BFGS: 2668 18:27:41 -677.610222 0.5606 BFGS: 2669 18:27:42 -677.611474 0.5972 BFGS: 2670 18:27:42 -677.612855 0.6270 BFGS: 2671 18:27:42 -677.614345 0.6517 BFGS: 2672 18:27:43 -677.615930 0.6723 BFGS: 2673 18:27:43 -677.617587 0.6899 BFGS: 2674 18:27:44 -677.619313 0.7038 BFGS: 2675 18:27:45 -677.621023 0.7157 BFGS: 2676 18:27:46 -677.622856 0.7248 BFGS: 2677 18:27:46 -677.624733 0.7322 BFGS: 2678 18:27:46 -677.626657 0.7378 BFGS: 2679 18:27:47 -677.628612 0.7419 BFGS: 2680 18:27:47 -677.630621 0.7440 BFGS: 2681 18:27:48 -677.632619 0.7458 BFGS: 2682 18:27:49 -677.634655 0.7457 BFGS: 2683 18:27:50 -677.636722 0.7438 BFGS: 2684 18:27:51 -677.638895 0.7427 BFGS: 2685 18:27:51 -677.640925 0.7411 BFGS: 2686 18:27:52 -677.642953 0.7376 BFGS: 2687 18:27:53 -677.645023 0.7345 BFGS: 2688 18:27:54 -677.647032 0.7303 BFGS: 2689 18:27:55 -677.649093 0.7245 BFGS: 2690 18:27:55 -677.651115 0.7192 BFGS: 2691 18:27:56 -677.653154 0.7126 BFGS: 2692 18:27:58 -677.655164 0.7062 BFGS: 2693 18:27:59 -677.657163 0.6985 BFGS: 2694 18:28:01 -677.659120 0.6910 BFGS: 2695 18:28:01 -677.661145 0.6807 BFGS: 2696 18:28:02 -677.663133 0.6737 BFGS: 2697 18:28:03 -677.664988 0.6673 BFGS: 2698 18:28:04 -677.666946 0.6575 BFGS: 2699 18:28:05 -677.668635 0.6513 BFGS: 2700 18:28:07 -677.670681 0.6378 BFGS: 2701 18:28:08 -677.672286 0.6321 BFGS: 2702 18:28:09 -677.674306 0.6170 BFGS: 2703 18:28:10 -677.675853 0.6116 BFGS: 2704 18:28:10 -677.677874 0.5958 BFGS: 2705 18:28:11 -677.679438 0.5894 BFGS: 2706 18:28:11 -677.681252 0.5764 BFGS: 2707 18:28:12 -677.682784 0.5679 BFGS: 2708 18:28:13 -677.684489 0.5558 BFGS: 2709 18:28:14 -677.686029 0.5469 BFGS: 2710 18:28:14 -677.687650 0.5345 BFGS: 2711 18:28:15 -677.689163 0.5258 BFGS: 2712 18:28:16 -677.690707 0.5125 BFGS: 2713 18:28:16 -677.692150 0.5029 BFGS: 2714 18:28:17 -677.693618 0.4904 BFGS: 2715 18:28:18 -677.694921 0.4816 BFGS: 2716 18:28:19 -677.696363 0.4671 BFGS: 2717 18:28:19 -677.697657 0.4585 BFGS: 2718 18:28:20 -677.699002 0.4458 BFGS: 2719 18:28:21 -677.700219 0.4356 BFGS: 2720 18:28:22 -677.701510 0.4220 BFGS: 2721 18:28:23 -677.702627 0.4127 BFGS: 2722 18:28:24 -677.703885 0.3975 BFGS: 2723 18:28:25 -677.704920 0.3884 BFGS: 2724 18:28:26 -677.706127 0.3722 BFGS: 2725 18:28:26 -677.707110 0.3615 BFGS: 2726 18:28:27 -677.708268 0.3461 BFGS: 2727 18:28:27 -677.709183 0.3381 BFGS: 2728 18:28:28 -677.710204 0.3230 BFGS: 2729 18:28:29 -677.711064 0.3133 BFGS: 2730 18:28:30 -677.711983 0.2986 BFGS: 2731 18:28:31 -677.712787 0.2880 BFGS: 2732 18:28:31 -677.713654 0.2704 BFGS: 2733 18:28:32 -677.714393 0.2615 BFGS: 2734 18:28:32 -677.715157 0.2475 BFGS: 2735 18:28:33 -677.715820 0.2369 BFGS: 2736 18:28:34 -677.716502 0.2227 BFGS: 2737 18:28:36 -677.717101 0.2114 BFGS: 2738 18:28:36 -677.717725 0.1977 BFGS: 2739 18:28:37 -677.718267 0.1861 BFGS: 2740 18:28:37 -677.718811 0.1735 BFGS: 2741 18:28:38 -677.719274 0.1639 BFGS: 2742 18:28:39 -677.719734 0.1502 BFGS: 2743 18:28:39 -677.720122 0.1403 BFGS: 2744 18:28:40 -677.720508 0.1255 BFGS: 2745 18:28:41 -677.720822 0.1159 BFGS: 2746 18:28:41 -677.721137 0.1001 BFGS: 2747 18:28:42 -677.721380 0.0912 BFGS: 2748 18:28:42 -677.721632 0.0728 BFGS: 2749 18:28:42 -677.721809 0.0661 BFGS: 2750 18:28:43 -677.721982 0.0493 BFGS: 2751 18:28:43 -677.722098 0.0415 BFGS: 2752 18:28:44 -677.722205 0.0268 BFGS: 2753 18:28:44 -677.722267 0.0267 BFGS: 2754 18:28:45 -677.722307 0.0179 BFGS: 2755 18:28:46 -677.722319 0.0210 BFGS: 2756 18:28:47 -677.722321 0.0113 BFGS: 2757 18:28:47 -677.722323 0.0110 BFGS: 2758 18:28:47 -677.722325 0.0066 BFGS: 2759 18:28:48 -677.722325 0.0028 BFGS: 2760 18:28:49 -677.722325 0.0029 BFGS: 2761 18:28:50 -677.722325 0.0021 BFGS: 2762 18:28:51 -677.722326 0.0012 BFGS: 2763 18:28:52 -677.722326 0.0004 BFGS: 2764 18:28:54 -677.722326 0.0003 BFGS: 2765 18:28:54 -677.722326 0.0001 BFGS: 2766 18:28:55 -677.722326 0.0000 BFGS: 2767 18:28:56 -677.722326 0.0000 BFGS: 2768 18:28:57 -677.722326 0.0000 BFGS: 2769 18:28:58 -677.722326 0.0000 BFGS: 2770 18:28:59 -677.722326 0.0000 BFGS: 2771 18:29:00 -677.722326 0.0000 BFGS: 2772 18:29:01 -677.722326 0.0000 BFGS: 2773 18:29:02 -677.722326 0.0000 BFGS: 2774 18:29:03 -677.722326 0.0000 BFGS: 2775 18:29:03 -677.722326 0.0000 Minimization converged after 2775 steps. Maximum force component: 3.037399359372833e-09 eV/Angstrom Maximum stress component: 9.639541458753892e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.83864801 0.54866323 0.05741966] [0.16135199 0.45133677 0.94258034] [0.18120285 0.80132015 0.24477175] [0.81879715 0.19867985 0.75522825] [0.54452304 0.59493026 0.18671182] [0.45547696 0.40506974 0.81328818] [0.8211951 0.9889705 0.50615584] [0.1788049 0.0110295 0.49384416] [0.00783873 0.73529757 0.55566413] [0.99216127 0.26470243 0.44433587] [0.24922349 0.39521654 0.42886181] [0.75077651 0.60478346 0.57113819] [0.19699611 0.49185817 0.48382857] [0.80300389 0.50814183 0.51617143] [0.23844653 0.93135804 0.43600639] [0.76155347 0.06864196 0.56399361] [0.92544737 0.33971421 0.49896922] [0.07455263 0.66028579 0.50103078] [0.11081318 0.09348204 0.5485183 ] [0.88918682 0.90651796 0.4514817 ] [0.04692948 0.18500335 0.38584532] [0.95307052 0.81499665 0.61415468] [0.23593917 0.76568204 0.62898753] [0.76406083 0.23431796 0.37101247] [0.48699124 0.20493638 0.57077085] [0.51300876 0.79506362 0.42922915] [0.90668922 0.76081115 0.36821838] [0.09331078 0.23918885 0.63178162] [0.55368497 0.3081696 0.42829136] [0.44631503 0.6918304 0.57170864]] cellpar = Cell([[4.070804990003134, 2.6902125291619017, -0.9955278331822248], [-1.9400191178799933, 1.4015497744539749, 3.3341487181239233], [-0.336292891776211, -6.766302527298582, 14.274890389936122]]) forces = [[ 1.63856768e-10 -5.04900459e-10 -1.78855633e-11] [-1.63856768e-10 5.04900459e-10 1.78855633e-11] [ 9.34561933e-10 -5.57640413e-10 1.30896484e-10] [-9.34561933e-10 5.57640413e-10 -1.30896484e-10] [-3.63361391e-10 -3.04732344e-11 -5.81654358e-11] [ 3.63361391e-10 3.04732344e-11 5.81654358e-11] [ 2.58402226e-09 1.48901043e-09 -1.42797139e-09] [-2.58402226e-09 -1.48901043e-09 1.42797139e-09] [-1.58669052e-09 -8.81141504e-10 1.14012424e-09] [ 1.58669052e-09 8.81141504e-10 -1.14012424e-09] [-7.48786447e-10 2.33500887e-10 -8.66941382e-10] [ 7.48786447e-10 -2.33500887e-10 8.66941382e-10] [ 1.24713068e-09 -2.37186022e-09 -4.73359279e-10] [-1.24713068e-09 2.37186022e-09 4.73359279e-10] [ 2.42285315e-09 3.68330993e-10 -8.00951092e-10] [-2.42285315e-09 -3.68330993e-10 8.00951092e-10] [-5.42364032e-10 1.31799148e-09 1.19309673e-09] [ 5.42364032e-10 -1.31799148e-09 -1.19309673e-09] [ 1.41496832e-09 -3.03739936e-09 -6.54340818e-12] [-1.41496832e-09 3.03739936e-09 6.54340818e-12] [-1.81103327e-09 -1.59953412e-10 -2.08758825e-09] [ 1.81103327e-09 1.59953412e-10 2.08758825e-09] [-2.95928763e-11 -3.22125533e-10 -3.79476484e-10] [ 2.95928763e-11 3.22125533e-10 3.79476484e-10] [-2.82511213e-09 1.83140502e-09 5.45327451e-10] [ 2.82511213e-09 -1.83140502e-09 -5.45327451e-10] [-1.80003204e-09 7.14012778e-10 -8.74424111e-10] [ 1.80003204e-09 -7.14012778e-10 8.74424111e-10] [-1.71589279e-10 1.30733721e-09 5.01981176e-10] [ 1.71589279e-10 -1.30733721e-09 -5.01981176e-10]] stress = [-3.38909020e-11 -7.93658526e-12 -9.63954146e-11 -1.29180335e-11 2.45306372e-11 1.74257081e-11] energy per atom = -22.59074418401457 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75709148 0.00111473 0.73598857] [0.92299988 0.33483882 0.57277016] [0.26673272 0.35208259 0.90731832] [0.23178876 0.40353274 0.54135229] [0.61239375 0.26425051 0.63625742] [0.49465368 0.13777657 0.36197599] [0.6548869 0.90512925 0.11523013] [0.89834602 0.94027959 0.3712392 ] [0.80847639 0.1347392 0.0451541 ] [0.88477946 0.40443359 0.91223543] [0.0272644 0.25524213 0.23252552] [0.59809072 0.3866145 0.25192747] [0.47912857 0.30143537 0.45477333] [0.72490732 0.01573769 0.22911936] [0.83857573 0.29268957 0.10637066]] spacegroup = 2 cell = [[6.7775, 0, 0], [3.2452384600694, 8.7906027999954, 0], [1.6348405461644, 0.20848250781836, 6.5342638944682]] ========================================= Step Time Energy fmax BFGS: 0 18:29:09 -149.745985 39.8732 BFGS: 1 18:29:09 -165.972535 17.4986 BFGS: 2 18:29:10 -172.527911 11.2185 BFGS: 3 18:29:11 -176.408985 14.6899 BFGS: 4 18:29:11 -180.039470 7.1813 BFGS: 5 18:29:12 -182.267322 7.3210 BFGS: 6 18:29:13 -184.233513 5.3359 BFGS: 7 18:29:14 -185.698175 5.1083 BFGS: 8 18:29:15 -186.962041 4.3984 BFGS: 9 18:29:16 -188.171849 4.6415 BFGS: 10 18:29:16 -189.380303 4.8131 BFGS: 11 18:29:17 -190.586160 5.3539 BFGS: 12 18:29:18 -191.766094 5.9568 BFGS: 13 18:29:20 -192.893877 6.3341 BFGS: 14 18:29:21 -193.952414 6.5673 BFGS: 15 18:29:22 -194.947523 6.5443 BFGS: 16 18:29:22 -195.897873 6.3652 BFGS: 17 18:29:23 -196.823100 6.0435 BFGS: 18 18:29:24 -197.731843 5.6771 BFGS: 19 18:29:25 -198.632538 5.7414 BFGS: 20 18:29:25 -199.522766 5.7636 BFGS: 21 18:29:26 -200.397682 5.9595 BFGS: 22 18:29:27 -201.264727 6.5276 BFGS: 23 18:29:28 -202.131839 7.0565 BFGS: 24 18:29:28 -203.007174 7.5819 BFGS: 25 18:29:29 -203.881348 8.1288 BFGS: 26 18:29:29 -204.762899 8.6906 BFGS: 27 18:29:29 -205.659372 9.2749 BFGS: 28 18:29:30 -206.582994 9.8765 BFGS: 29 18:29:31 -207.543820 10.5268 BFGS: 30 18:29:31 -208.561280 11.1998 BFGS: 31 18:29:32 -209.666093 11.9900 BFGS: 32 18:29:32 -210.905922 12.7712 BFGS: 33 18:29:33 -212.291395 13.9722 BFGS: 34 18:29:34 -213.574502 16.0153 BFGS: 35 18:29:35 -214.739368 15.1677 BFGS: 36 18:29:36 -215.865253 14.6332 BFGS: 37 18:29:37 -217.014071 14.2652 BFGS: 38 18:29:38 -218.155390 13.8879 BFGS: 39 18:29:39 -219.197876 13.5123 BFGS: 40 18:29:41 -220.116367 13.1733 BFGS: 41 18:29:42 -220.956401 12.4324 BFGS: 42 18:29:42 -221.745303 12.1463 BFGS: 43 18:29:43 -222.522375 11.5168 BFGS: 44 18:29:44 -223.336085 10.8839 BFGS: 45 18:29:45 -224.174725 10.5576 BFGS: 46 18:29:46 -225.026254 11.4087 BFGS: 47 18:29:47 -225.886781 12.1711 BFGS: 48 18:29:48 -226.766272 13.2807 BFGS: 49 18:29:49 -227.645721 13.6079 BFGS: 50 18:29:50 -228.557850 15.1178 BFGS: 51 18:29:52 -229.455221 15.0991 BFGS: 52 18:29:53 -230.383804 15.6208 BFGS: 53 18:29:53 -231.327122 15.9797 BFGS: 54 18:29:54 -232.275013 16.3370 BFGS: 55 18:29:55 -233.210927 17.0990 BFGS: 56 18:29:57 -234.605302 15.2239 BFGS: 57 18:29:58 -235.921391 14.2405 BFGS: 58 18:29:59 -237.082428 13.4344 BFGS: 59 18:30:00 -239.479628 15.2475 BFGS: 60 18:30:02 -241.450807 15.3064 BFGS: 61 18:30:03 -243.350169 15.4098 BFGS: 62 18:30:04 -245.096760 15.6634 BFGS: 63 18:30:05 -246.721840 15.7666 BFGS: 64 18:30:06 -248.273712 15.8797 BFGS: 65 18:30:07 -249.818283 16.3634 BFGS: 66 18:30:08 -251.408140 16.4100 BFGS: 67 18:30:09 -253.003829 17.9244 BFGS: 68 18:30:11 -254.580362 17.2338 BFGS: 69 18:30:12 -256.151434 16.9507 BFGS: 70 18:30:13 -257.718155 16.0506 BFGS: 71 18:30:14 -259.282873 14.8311 BFGS: 72 18:30:15 -260.840929 14.2801 BFGS: 73 18:30:16 -262.393483 15.2102 BFGS: 74 18:30:18 -263.940797 16.2135 BFGS: 75 18:30:19 -265.482865 17.1812 BFGS: 76 18:30:20 -266.966374 17.8725 BFGS: 77 18:30:20 -268.376394 18.0893 BFGS: 78 18:30:21 -269.786680 18.1878 BFGS: 79 18:30:23 -271.227782 18.3462 BFGS: 80 18:30:24 -272.668821 18.5334 BFGS: 81 18:30:24 -274.069039 18.6652 BFGS: 82 18:30:26 -275.416372 18.6965 BFGS: 83 18:30:28 -276.757962 18.4962 BFGS: 84 18:30:29 -278.197813 18.0900 BFGS: 85 18:30:30 -279.711379 17.5897 BFGS: 86 18:30:30 -281.096054 16.9115 BFGS: 87 18:30:31 -282.439720 16.2311 BFGS: 88 18:30:32 -283.854981 15.7244 BFGS: 89 18:30:33 -285.174179 15.2933 BFGS: 90 18:30:34 -286.432384 14.2407 BFGS: 91 18:30:34 -287.752008 14.0233 BFGS: 92 18:30:35 -289.162057 13.9940 BFGS: 93 18:30:35 -290.638746 14.2337 BFGS: 94 18:30:35 -292.227633 14.4542 BFGS: 95 18:30:35 -293.845035 14.5497 BFGS: 96 18:30:35 -295.529084 14.5632 BFGS: 97 18:30:35 -297.310611 14.2964 BFGS: 98 18:30:35 -299.233882 14.0094 BFGS: 99 18:30:36 -301.287508 13.4434 BFGS: 100 18:30:38 -302.966075 12.9376 BFGS: 101 18:30:39 -304.681390 13.0000 BFGS: 102 18:30:40 -306.205174 14.1224 BFGS: 103 18:30:41 -307.746100 14.7968 BFGS: 104 18:30:42 -309.131440 15.7562 BFGS: 105 18:30:43 -310.544184 16.1893 BFGS: 106 18:30:44 -311.880504 17.0599 BFGS: 107 18:30:45 -313.377642 17.2507 BFGS: 108 18:30:45 -314.877934 17.7117 BFGS: 109 18:30:46 -316.366417 17.7459 BFGS: 110 18:30:48 -317.822002 18.0315 BFGS: 111 18:30:48 -319.326311 17.9784 BFGS: 112 18:30:48 -320.824712 18.0203 BFGS: 113 18:30:50 -322.404405 17.2062 BFGS: 114 18:30:50 -324.051330 16.6137 BFGS: 115 18:30:51 -326.187370 15.3450 BFGS: 116 18:30:51 -328.514919 13.9746 BFGS: 117 18:30:52 -331.007948 14.0518 BFGS: 118 18:30:53 -333.707355 13.3510 BFGS: 119 18:30:53 -336.206017 13.1144 BFGS: 120 18:30:55 -338.611738 13.1717 BFGS: 121 18:30:56 -341.023677 13.2661 BFGS: 122 18:30:57 -343.444675 13.9587 BFGS: 123 18:30:58 -345.864782 14.4007 BFGS: 124 18:30:58 -348.255870 14.6685 BFGS: 125 18:30:59 -350.566389 14.2506 BFGS: 126 18:31:00 -352.721189 13.9025 BFGS: 127 18:31:01 -354.745847 12.2441 BFGS: 128 18:31:02 -356.250773 11.9543 BFGS: 129 18:31:04 -357.645392 11.4177 BFGS: 130 18:31:05 -358.821731 11.5664 BFGS: 131 18:31:06 -359.960357 11.8279 BFGS: 132 18:31:08 -361.028590 11.6797 BFGS: 133 18:31:08 -362.079672 11.6663 BFGS: 134 18:31:10 -363.108655 11.5368 BFGS: 135 18:31:11 -364.143666 12.4180 BFGS: 136 18:31:12 -365.195787 12.9788 BFGS: 137 18:31:13 -366.268536 13.5651 BFGS: 138 18:31:14 -367.393723 13.7252 BFGS: 139 18:31:16 -368.526565 14.0221 BFGS: 140 18:31:16 -369.723858 13.8859 BFGS: 141 18:31:17 -370.901703 13.8988 BFGS: 142 18:31:19 -372.117668 13.6432 BFGS: 143 18:31:19 -373.298015 13.4525 BFGS: 144 18:31:21 -374.470354 13.1401 BFGS: 145 18:31:22 -375.590783 12.8583 BFGS: 146 18:31:23 -376.666712 12.5101 BFGS: 147 18:31:24 -377.690080 12.1930 BFGS: 148 18:31:24 -378.664084 11.8219 BFGS: 149 18:31:24 -379.606570 11.4963 BFGS: 150 18:31:24 -380.519824 11.1373 BFGS: 151 18:31:25 -381.425901 10.8244 BFGS: 152 18:31:27 -382.327543 10.5207 BFGS: 153 18:31:28 -383.234703 10.2530 BFGS: 154 18:31:30 -384.145056 9.9997 BFGS: 155 18:31:32 -385.056828 9.7404 BFGS: 156 18:31:33 -385.951950 9.4156 BFGS: 157 18:31:34 -386.800551 9.2662 BFGS: 158 18:31:35 -387.607329 9.0401 BFGS: 159 18:31:36 -388.402274 8.8219 BFGS: 160 18:31:37 -389.185624 9.3834 BFGS: 161 18:31:38 -389.951752 9.8334 BFGS: 162 18:31:40 -390.643248 10.7115 BFGS: 163 18:31:40 -391.279047 10.3762 BFGS: 164 18:31:40 -391.814231 11.4427 BFGS: 165 18:31:40 -392.299197 11.1377 BFGS: 166 18:31:41 -392.724507 11.4415 BFGS: 167 18:31:41 -393.111280 11.5374 BFGS: 168 18:31:41 -393.477478 11.3179 BFGS: 169 18:31:41 -393.819897 11.5945 BFGS: 170 18:31:41 -394.168324 11.0361 BFGS: 171 18:31:41 -394.511788 11.1642 BFGS: 172 18:31:42 -394.881576 10.6962 BFGS: 173 18:31:43 -395.272065 10.5161 BFGS: 174 18:31:44 -395.694958 10.1017 BFGS: 175 18:31:45 -396.142863 9.8152 BFGS: 176 18:31:45 -396.612631 9.6671 BFGS: 177 18:31:47 -397.098223 9.4369 BFGS: 178 18:31:48 -397.589725 9.2287 BFGS: 179 18:31:48 -398.087826 8.9381 BFGS: 180 18:31:49 -398.581745 8.8538 BFGS: 181 18:31:51 -399.072241 9.1738 BFGS: 182 18:31:51 -399.566655 9.5587 BFGS: 183 18:31:53 -400.067204 9.8622 BFGS: 184 18:31:54 -400.568397 10.2248 BFGS: 185 18:31:55 -401.080429 10.5476 BFGS: 186 18:31:56 -401.597794 10.9241 BFGS: 187 18:31:57 -402.127705 11.3159 BFGS: 188 18:31:58 -402.663630 11.7577 BFGS: 189 18:31:59 -403.209698 12.2336 BFGS: 190 18:32:01 -403.760456 12.7495 BFGS: 191 18:32:02 -404.314983 13.2682 BFGS: 192 18:32:02 -404.869623 13.7473 BFGS: 193 18:32:03 -405.424220 14.1004 BFGS: 194 18:32:04 -405.978679 14.2326 BFGS: 195 18:32:05 -406.547213 13.9857 BFGS: 196 18:32:07 -407.141469 13.1019 BFGS: 197 18:32:07 -407.770103 11.2978 BFGS: 198 18:32:08 -408.568385 11.2515 BFGS: 199 18:32:09 -409.574518 10.2478 BFGS: 200 18:32:10 -410.414252 8.4654 BFGS: 201 18:32:11 -411.145490 8.0486 BFGS: 202 18:32:12 -411.783941 7.9547 BFGS: 203 18:32:12 -412.476727 8.3072 BFGS: 204 18:32:13 -413.110589 7.8579 BFGS: 205 18:32:13 -413.729146 8.0488 BFGS: 206 18:32:14 -414.296477 8.7848 BFGS: 207 18:32:15 -414.856171 9.9061 BFGS: 208 18:32:17 -415.437708 11.2350 BFGS: 209 18:32:17 -416.037693 12.6492 BFGS: 210 18:32:18 -416.628674 14.1358 BFGS: 211 18:32:18 -417.191633 15.4170 BFGS: 212 18:32:19 -417.715480 15.8760 BFGS: 213 18:32:20 -418.218014 14.9827 BFGS: 214 18:32:20 -418.768739 13.4092 BFGS: 215 18:32:21 -419.323145 11.9353 BFGS: 216 18:32:22 -419.850015 10.8410 BFGS: 217 18:32:22 -420.360443 10.2725 BFGS: 218 18:32:22 -420.853573 9.6979 BFGS: 219 18:32:22 -421.337313 9.4475 BFGS: 220 18:32:23 -421.808794 9.0953 BFGS: 221 18:32:26 -422.207274 9.1149 BFGS: 222 18:32:27 -422.614001 9.2560 BFGS: 223 18:32:28 -423.004915 9.4712 BFGS: 224 18:32:28 -423.407267 9.8919 BFGS: 225 18:32:29 -423.822614 10.2149 BFGS: 226 18:32:29 -424.247869 10.6667 BFGS: 227 18:32:29 -424.711872 10.8914 BFGS: 228 18:32:30 -425.167548 11.0757 BFGS: 229 18:32:31 -425.602907 10.9722 BFGS: 230 18:32:32 -425.957763 10.6992 BFGS: 231 18:32:33 -426.282584 10.3533 BFGS: 232 18:32:34 -426.584511 9.8747 BFGS: 233 18:32:35 -426.864268 9.4398 BFGS: 234 18:32:35 -427.131549 8.9342 BFGS: 235 18:32:35 -427.380302 8.4923 BFGS: 236 18:32:35 -427.620784 8.0397 BFGS: 237 18:32:36 -427.848688 7.6202 BFGS: 238 18:32:37 -428.071990 7.2454 BFGS: 239 18:32:38 -428.290422 6.8625 BFGS: 240 18:32:39 -428.507854 6.5517 BFGS: 241 18:32:40 -428.726621 6.2173 BFGS: 242 18:32:41 -428.947636 5.9611 BFGS: 243 18:32:42 -429.174187 5.6902 BFGS: 244 18:32:43 -429.403755 5.4865 BFGS: 245 18:32:44 -429.640142 5.2771 BFGS: 246 18:32:45 -429.877646 5.2908 BFGS: 247 18:32:47 -430.121739 5.3085 BFGS: 248 18:32:48 -430.365548 5.4130 BFGS: 249 18:32:50 -430.616182 5.3856 BFGS: 250 18:32:51 -430.865506 5.4587 BFGS: 251 18:32:52 -431.124712 5.2840 BFGS: 252 18:32:53 -431.380987 5.2765 BFGS: 253 18:32:53 -431.650248 4.8904 BFGS: 254 18:32:53 -431.907693 4.8369 BFGS: 255 18:32:53 -432.169261 4.3937 BFGS: 256 18:32:54 -432.413056 4.3108 BFGS: 257 18:32:56 -432.651241 4.0184 BFGS: 258 18:32:57 -432.878566 3.9192 BFGS: 259 18:32:58 -433.098520 3.7765 BFGS: 260 18:32:58 -433.312578 3.8289 BFGS: 261 18:33:00 -433.519160 3.7869 BFGS: 262 18:33:00 -433.721883 3.9578 BFGS: 263 18:33:01 -433.919265 3.9439 BFGS: 264 18:33:02 -434.111919 4.0536 BFGS: 265 18:33:03 -434.301361 4.0633 BFGS: 266 18:33:03 -434.484530 4.1331 BFGS: 267 18:33:04 -434.665210 4.1711 BFGS: 268 18:33:07 -434.840754 4.2246 BFGS: 269 18:33:08 -435.015752 4.2769 BFGS: 270 18:33:10 -435.184549 4.4366 BFGS: 271 18:33:11 -435.353191 4.8413 BFGS: 272 18:33:13 -435.516267 5.2230 BFGS: 273 18:33:13 -435.678841 5.5647 BFGS: 274 18:33:15 -435.837069 5.8802 BFGS: 275 18:33:15 -435.994592 6.1625 BFGS: 276 18:33:15 -436.150635 6.4069 BFGS: 277 18:33:16 -436.307626 6.6320 BFGS: 278 18:33:17 -436.467454 6.8103 BFGS: 279 18:33:18 -436.629257 6.9827 BFGS: 280 18:33:18 -436.798940 7.1079 BFGS: 281 18:33:20 -436.974872 7.2300 BFGS: 282 18:33:20 -437.161151 7.3114 BFGS: 283 18:33:21 -437.355066 7.3914 BFGS: 284 18:33:22 -437.562227 7.4329 BFGS: 285 18:33:22 -437.776583 7.4744 BFGS: 286 18:33:23 -438.007540 7.4786 BFGS: 287 18:33:23 -438.240727 7.4814 BFGS: 288 18:33:24 -438.497786 7.4425 BFGS: 289 18:33:24 -438.751265 7.3927 BFGS: 290 18:33:25 -439.031004 7.3001 BFGS: 291 18:33:25 -439.297546 7.1914 BFGS: 292 18:33:26 -439.600371 7.0189 BFGS: 293 18:33:27 -439.872224 6.8479 BFGS: 294 18:33:28 -440.184848 6.6117 BFGS: 295 18:33:28 -440.464745 6.3956 BFGS: 296 18:33:28 -440.773840 6.1309 BFGS: 297 18:33:29 -441.061275 5.8982 BFGS: 298 18:33:30 -441.364066 5.6444 BFGS: 299 18:33:30 -441.652640 5.4371 BFGS: 300 18:33:30 -441.950285 5.2178 BFGS: 301 18:33:30 -442.235099 5.2557 BFGS: 302 18:33:30 -442.526733 5.2975 BFGS: 303 18:33:30 -442.804536 5.6223 BFGS: 304 18:33:31 -443.085101 5.9743 BFGS: 305 18:33:32 -443.353108 6.4043 BFGS: 306 18:33:33 -443.620649 6.7481 BFGS: 307 18:33:34 -443.879590 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-679.165996 8.0788 BFGS: 1314 18:48:43 -679.353462 8.0739 BFGS: 1315 18:48:44 -679.542109 8.0562 BFGS: 1316 18:48:44 -679.728906 8.0410 BFGS: 1317 18:48:45 -679.917710 8.0115 BFGS: 1318 18:48:47 -680.103965 7.9816 BFGS: 1319 18:48:49 -680.293142 7.9411 BFGS: 1320 18:48:49 -680.479704 7.9089 BFGS: 1321 18:48:50 -680.669108 7.8552 BFGS: 1322 18:48:51 -680.856525 7.8119 BFGS: 1323 18:48:52 -681.046664 7.7403 BFGS: 1324 18:48:54 -681.235306 7.6847 BFGS: 1325 18:48:55 -681.425946 7.5965 BFGS: 1326 18:48:57 -681.616122 7.5232 BFGS: 1327 18:48:58 -681.807348 7.4137 BFGS: 1328 18:49:00 -681.999269 7.3211 BFGS: 1329 18:49:02 -682.190806 7.1857 BFGS: 1330 18:49:03 -682.382767 7.0679 BFGS: 1331 18:49:06 -682.573198 6.8985 BFGS: 1332 18:49:06 -682.765429 6.7442 BFGS: 1333 18:49:07 -682.953572 6.5220 BFGS: 1334 18:49:09 -683.143726 6.3193 BFGS: 1335 18:49:10 -683.327901 6.0253 BFGS: 1336 18:49:11 -683.513995 5.7429 BFGS: 1337 18:49:12 -683.693879 5.3396 BFGS: 1338 18:49:14 -683.879480 4.8797 BFGS: 1339 18:49:14 -684.072622 4.4033 BFGS: 1340 18:49:16 -684.261695 3.6274 BFGS: 1341 18:49:18 -684.449139 3.6647 BFGS: 1342 18:49:19 -684.623654 3.6411 BFGS: 1343 18:49:20 -684.798356 4.0235 BFGS: 1344 18:49:20 -684.978324 4.3268 BFGS: 1345 18:49:21 -685.133258 4.7938 BFGS: 1346 18:49:21 -685.276551 6.3228 BFGS: 1347 18:49:23 -685.408539 6.6493 BFGS: 1348 18:49:24 -685.535145 7.7590 BFGS: 1349 18:49:25 -685.657490 8.0113 BFGS: 1350 18:49:26 -685.778492 8.7114 BFGS: 1351 18:49:27 -685.898879 8.9200 BFGS: 1352 18:49:28 -686.020097 9.2919 BFGS: 1353 18:49:29 -686.141565 9.4275 BFGS: 1354 18:49:30 -686.264430 9.5573 BFGS: 1355 18:49:31 -686.386770 9.6042 BFGS: 1356 18:49:31 -686.510019 9.5637 BFGS: 1357 18:49:32 -686.632378 9.5235 BFGS: 1358 18:49:32 -686.755001 9.3712 BFGS: 1359 18:49:32 -686.876201 9.2475 BFGS: 1360 18:49:33 -686.997681 9.0142 BFGS: 1361 18:49:35 -687.118193 8.8190 BFGS: 1362 18:49:36 -687.238870 8.5228 BFGS: 1363 18:49:38 -687.359288 8.2675 BFGS: 1364 18:49:39 -687.480342 7.9272 BFGS: 1365 18:49:40 -687.601766 7.6265 BFGS: 1366 18:49:41 -687.724700 7.2481 BFGS: 1367 18:49:42 -687.849033 6.9074 BFGS: 1368 18:49:43 -687.975829 6.5006 BFGS: 1369 18:49:44 -688.104953 6.1246 BFGS: 1370 18:49:44 -688.237391 5.6897 BFGS: 1371 18:49:45 -688.373762 5.4390 BFGS: 1372 18:49:46 -688.514890 5.3459 BFGS: 1373 18:49:47 -688.661013 5.2850 BFGS: 1374 18:49:47 -688.813852 5.4711 BFGS: 1375 18:49:48 -688.973251 5.6232 BFGS: 1376 18:49:49 -689.141620 5.7719 BFGS: 1377 18:49:50 -689.319039 5.8803 BFGS: 1378 18:49:51 -689.505578 5.9836 BFGS: 1379 18:49:51 -689.701038 6.0185 BFGS: 1380 18:49:52 -689.906098 6.0209 BFGS: 1381 18:49:53 -690.124223 5.9024 BFGS: 1382 18:49:54 -690.329777 5.7310 BFGS: 1383 18:49:54 -690.467577 5.3924 BFGS: 1384 18:49:55 -690.565515 5.3194 BFGS: 1385 18:49:56 -690.644947 5.0897 BFGS: 1386 18:49:57 -690.710874 5.0917 BFGS: 1387 18:49:58 -690.772739 4.9806 BFGS: 1388 18:49:58 -690.828967 4.9743 BFGS: 1389 18:49:59 -690.882568 4.9254 BFGS: 1390 18:50:00 -690.933054 4.9122 BFGS: 1391 18:50:01 -690.981688 4.8875 BFGS: 1392 18:50:01 -691.028619 4.8696 BFGS: 1393 18:50:03 -691.074422 4.8514 BFGS: 1394 18:50:03 -691.119342 4.8337 BFGS: 1395 18:50:05 -691.163833 4.8167 BFGS: 1396 18:50:05 -691.208101 4.7935 BFGS: 1397 18:50:06 -691.252497 4.7724 BFGS: 1398 18:50:07 -691.297302 4.7414 BFGS: 1399 18:50:09 -691.342981 4.7123 BFGS: 1400 18:50:10 -691.389928 4.6792 BFGS: 1401 18:50:11 -691.438902 4.6303 BFGS: 1402 18:50:11 -691.490666 4.5925 BFGS: 1403 18:50:11 -691.547211 4.5336 BFGS: 1404 18:50:12 -691.610433 4.4704 BFGS: 1405 18:50:14 -691.686400 4.3939 BFGS: 1406 18:50:14 -691.776567 4.2791 BFGS: 1407 18:50:15 -691.857015 4.2304 BFGS: 1408 18:50:16 -691.931781 4.1005 BFGS: 1409 18:50:17 -691.991282 4.0735 BFGS: 1410 18:50:18 -692.050153 3.9527 BFGS: 1411 18:50:20 -692.100899 3.8972 BFGS: 1412 18:50:21 -692.146254 3.8257 BFGS: 1413 18:50:22 -692.185016 3.7867 BFGS: 1414 18:50:23 -692.222189 3.7436 BFGS: 1415 18:50:24 -692.259060 3.6998 BFGS: 1416 18:50:25 -692.295306 3.6540 BFGS: 1417 18:50:25 -692.331260 3.6033 BFGS: 1418 18:50:26 -692.366489 3.5505 BFGS: 1419 18:50:27 -692.401268 3.4905 BFGS: 1420 18:50:28 -692.435082 3.4276 BFGS: 1421 18:50:30 -692.468219 3.3646 BFGS: 1422 18:50:30 -692.500259 3.2960 BFGS: 1423 18:50:31 -692.531577 3.2329 BFGS: 1424 18:50:32 -692.561767 3.1610 BFGS: 1425 18:50:33 -692.591165 3.0962 BFGS: 1426 18:50:34 -692.619405 3.0276 BFGS: 1427 18:50:35 -692.646854 2.9700 BFGS: 1428 18:50:36 -692.673261 2.9137 BFGS: 1429 18:50:36 -692.699045 2.8706 BFGS: 1430 18:50:38 -692.723934 2.8385 BFGS: 1431 18:50:39 -692.748712 2.8222 BFGS: 1432 18:50:40 -692.772996 2.8374 BFGS: 1433 18:50:41 -692.798837 2.8735 BFGS: 1434 18:50:42 -692.820121 2.9749 BFGS: 1435 18:50:42 -692.839514 2.9312 BFGS: 1436 18:50:43 -692.855778 2.9394 BFGS: 1437 18:50:44 -692.866470 2.8147 BFGS: 1438 18:50:45 -692.874938 2.7752 BFGS: 1439 18:50:47 -692.880533 2.6072 BFGS: 1440 18:50:47 -692.890064 2.6007 BFGS: 1441 18:50:48 -692.902949 2.3084 BFGS: 1442 18:50:49 -692.912573 2.3310 BFGS: 1443 18:50:50 -692.920744 2.2904 BFGS: 1444 18:50:50 -692.928586 2.3648 BFGS: 1445 18:50:51 -692.936530 2.3942 BFGS: 1446 18:50:53 -692.945366 2.4866 BFGS: 1447 18:50:53 -692.955708 2.5236 BFGS: 1448 18:50:54 -692.967673 2.6074 BFGS: 1449 18:50:56 -692.980377 2.6086 BFGS: 1450 18:50:57 -692.994032 2.6484 BFGS: 1451 18:50:59 -693.009192 2.6297 BFGS: 1452 18:51:00 -693.021183 2.6514 BFGS: 1453 18:51:00 -693.032840 2.6491 BFGS: 1454 18:51:01 -693.045185 2.6568 BFGS: 1455 18:51:01 -693.059065 2.6414 BFGS: 1456 18:51:02 -693.075246 2.6047 BFGS: 1457 18:51:03 -693.093837 2.5118 BFGS: 1458 18:51:04 -693.108935 2.4128 BFGS: 1459 18:51:05 -693.123016 2.3005 BFGS: 1460 18:51:06 -693.132140 2.2670 BFGS: 1461 18:51:07 -693.138514 2.2004 BFGS: 1462 18:51:07 -693.145457 2.2246 BFGS: 1463 18:51:08 -693.155715 2.2279 BFGS: 1464 18:51:09 -693.166425 2.3024 BFGS: 1465 18:51:10 -693.177673 2.3593 BFGS: 1466 18:51:12 -693.190949 2.4405 BFGS: 1467 18:51:13 -693.199683 2.4793 BFGS: 1468 18:51:13 -693.204847 2.4966 BFGS: 1469 18:51:14 -693.208334 2.5205 BFGS: 1470 18:51:15 -693.212124 2.5674 BFGS: 1471 18:51:16 -693.218454 2.6477 BFGS: 1472 18:51:17 -693.228962 2.8019 BFGS: 1473 18:51:19 -693.245665 2.9380 BFGS: 1474 18:51:19 -693.259795 3.0332 BFGS: 1475 18:51:20 -693.274459 3.0711 BFGS: 1476 18:51:21 -693.290503 3.0900 BFGS: 1477 18:51:22 -693.308104 3.0865 BFGS: 1478 18:51:23 -693.327496 3.0689 BFGS: 1479 18:51:23 -693.348206 3.0395 BFGS: 1480 18:51:23 -693.370521 2.9975 BFGS: 1481 18:51:24 -693.394343 2.9438 BFGS: 1482 18:51:25 -693.419358 2.8800 BFGS: 1483 18:51:25 -693.445340 2.8062 BFGS: 1484 18:51:26 -693.472062 2.7229 BFGS: 1485 18:51:26 -693.499163 2.6303 BFGS: 1486 18:51:27 -693.526435 2.5285 BFGS: 1487 18:51:28 -693.553654 2.4150 BFGS: 1488 18:51:29 -693.580095 2.2918 BFGS: 1489 18:51:30 -693.605131 2.1583 BFGS: 1490 18:51:31 -693.625932 2.0312 BFGS: 1491 18:51:31 -693.642470 1.9139 BFGS: 1492 18:51:32 -693.655110 1.8114 BFGS: 1493 18:51:33 -693.663984 1.7340 BFGS: 1494 18:51:33 -693.670074 1.6877 BFGS: 1495 18:51:34 -693.673748 1.6633 BFGS: 1496 18:51:36 -693.677999 1.6808 BFGS: 1497 18:51:37 -693.681418 1.6385 BFGS: 1498 18:51:39 -693.684258 1.7464 BFGS: 1499 18:51:39 -693.686752 1.7498 BFGS: 1500 18:51:41 -693.689047 1.7374 BFGS: 1501 18:51:42 -693.690974 1.6502 BFGS: 1502 18:51:43 -693.693116 1.6266 BFGS: 1503 18:51:44 -693.695567 1.5312 BFGS: 1504 18:51:45 -693.697697 1.4719 BFGS: 1505 18:51:46 -693.699081 1.4309 BFGS: 1506 18:51:47 -693.699767 1.3984 BFGS: 1507 18:51:47 -693.700186 1.4214 BFGS: 1508 18:51:48 -693.700564 1.4023 BFGS: 1509 18:51:49 -693.700877 1.4322 BFGS: 1510 18:51:50 -693.701181 1.4319 BFGS: 1511 18:51:50 -693.701638 1.4467 BFGS: 1512 18:51:51 -693.702348 1.4674 BFGS: 1513 18:51:52 -693.703777 1.5168 BFGS: 1514 18:51:53 -693.705376 1.5545 BFGS: 1515 18:51:53 -693.707676 1.5798 BFGS: 1516 18:51:55 -693.709222 1.5826 BFGS: 1517 18:51:55 -693.710568 1.5739 BFGS: 1518 18:51:55 -693.711526 1.5511 BFGS: 1519 18:51:57 -693.712483 1.5600 BFGS: 1520 18:51:58 -693.713113 1.5312 BFGS: 1521 18:52:00 -693.713570 1.5544 BFGS: 1522 18:52:01 -693.713842 1.5731 BFGS: 1523 18:52:01 -693.714003 1.5659 BFGS: 1524 18:52:03 -693.714118 1.5769 BFGS: 1525 18:52:04 -693.714288 1.5791 BFGS: 1526 18:52:05 -693.714517 1.5953 BFGS: 1527 18:52:06 -693.714831 1.6129 BFGS: 1528 18:52:07 -693.715100 1.6367 BFGS: 1529 18:52:08 -693.715332 1.6463 BFGS: 1530 18:52:10 -693.715501 1.6568 BFGS: 1531 18:52:10 -693.715640 1.6466 BFGS: 1532 18:52:11 -693.715718 1.6470 BFGS: 1533 18:52:12 -693.715763 1.6278 BFGS: 1534 18:52:12 -693.715797 1.6295 BFGS: 1535 18:52:13 -693.715811 1.6383 BFGS: 1536 18:52:14 -693.715819 1.6383 BFGS: 1537 18:52:15 -693.715826 1.6361 BFGS: 1538 18:52:16 -693.715828 1.6349 BFGS: 1539 18:52:16 -693.715832 1.6309 BFGS: 1540 18:52:17 -693.715832 1.6323 BFGS: 1541 18:52:18 -693.715833 1.6329 BFGS: 1542 18:52:19 -693.715834 1.6336 BFGS: 1543 18:52:20 -693.715835 1.6343 BFGS: 1544 18:52:20 -693.715837 1.6348 BFGS: 1545 18:52:20 -693.715842 1.6352 BFGS: 1546 18:52:20 -693.715851 1.6347 BFGS: 1547 18:52:21 -693.715871 1.6339 BFGS: 1548 18:52:22 -693.715913 1.6311 BFGS: 1549 18:52:23 -693.716009 1.6273 BFGS: 1550 18:52:25 -693.716229 1.6189 BFGS: 1551 18:52:26 -693.716761 1.6074 BFGS: 1552 18:52:27 -693.718047 1.5844 BFGS: 1553 18:52:27 -693.721277 1.5492 BFGS: 1554 18:52:28 -693.729254 1.5743 BFGS: 1555 18:52:30 -693.748953 1.7689 BFGS: 1556 18:52:31 -693.787737 1.9434 BFGS: 1557 18:52:32 -693.844037 2.0541 BFGS: 1558 18:52:34 -693.914615 2.1388 BFGS: 1559 18:52:35 -693.992164 2.1885 BFGS: 1560 18:52:35 -694.068639 2.1774 BFGS: 1561 18:52:36 -694.134244 2.1010 BFGS: 1562 18:52:37 -694.192600 2.0007 BFGS: 1563 18:52:38 -694.241048 1.8736 BFGS: 1564 18:52:39 -694.283819 1.7552 BFGS: 1565 18:52:40 -694.318995 1.6223 BFGS: 1566 18:52:41 -694.353509 1.5074 BFGS: 1567 18:52:42 -694.379827 1.3700 BFGS: 1568 18:52:43 -694.407328 1.2647 BFGS: 1569 18:52:44 -694.428430 1.1368 BFGS: 1570 18:52:45 -694.448843 1.0296 BFGS: 1571 18:52:47 -694.465890 0.9136 BFGS: 1572 18:52:48 -694.481057 0.8122 BFGS: 1573 18:52:48 -694.494195 0.7052 BFGS: 1574 18:52:50 -694.505524 0.6072 BFGS: 1575 18:52:51 -694.515070 0.5091 BFGS: 1576 18:52:52 -694.522920 0.4179 BFGS: 1577 18:52:53 -694.529229 0.3309 BFGS: 1578 18:52:54 -694.534126 0.2412 BFGS: 1579 18:52:54 -694.537589 0.1655 BFGS: 1580 18:52:54 -694.539793 0.0935 BFGS: 1581 18:52:55 -694.540819 0.0269 BFGS: 1582 18:52:56 -694.540919 0.0177 BFGS: 1583 18:52:58 -694.540922 0.0159 BFGS: 1584 18:52:59 -694.540926 0.0188 BFGS: 1585 18:52:59 -694.540927 0.0207 BFGS: 1586 18:53:00 -694.540927 0.0254 BFGS: 1587 18:53:02 -694.540928 0.0261 BFGS: 1588 18:53:03 -694.540928 0.0284 BFGS: 1589 18:53:04 -694.540928 0.0284 BFGS: 1590 18:53:05 -694.540928 0.0284 BFGS: 1591 18:53:08 -694.540928 0.0284 BFGS: 1592 18:53:09 -694.540928 0.0284 BFGS: 1593 18:53:09 -694.540928 0.0285 BFGS: 1594 18:53:10 -694.540928 0.0286 BFGS: 1595 18:53:12 -694.540928 0.0287 BFGS: 1596 18:53:13 -694.540928 0.0289 BFGS: 1597 18:53:14 -694.540928 0.0291 BFGS: 1598 18:53:14 -694.540928 0.0294 BFGS: 1599 18:53:14 -694.540928 0.0298 BFGS: 1600 18:53:15 -694.540929 0.0303 BFGS: 1601 18:53:17 -694.540931 0.0311 BFGS: 1602 18:53:19 -694.540936 0.0321 BFGS: 1603 18:53:20 -694.540947 0.0332 BFGS: 1604 18:53:21 -694.540976 0.0339 BFGS: 1605 18:53:21 -694.541040 0.0493 BFGS: 1606 18:53:23 -694.541170 0.0689 BFGS: 1607 18:53:25 -694.541353 0.0723 BFGS: 1608 18:53:25 -694.541491 0.0467 BFGS: 1609 18:53:26 -694.541546 0.0204 BFGS: 1610 18:53:26 -694.541554 0.0136 BFGS: 1611 18:53:26 -694.541556 0.0060 BFGS: 1612 18:53:26 -694.541556 0.0023 BFGS: 1613 18:53:26 -694.541556 0.0016 BFGS: 1614 18:53:27 -694.541556 0.0004 BFGS: 1615 18:53:28 -694.541556 0.0002 BFGS: 1616 18:53:28 -694.541556 0.0001 BFGS: 1617 18:53:29 -694.541556 0.0000 BFGS: 1618 18:53:30 -694.541556 0.0000 BFGS: 1619 18:53:31 -694.541556 0.0000 BFGS: 1620 18:53:32 -694.541556 0.0000 BFGS: 1621 18:53:33 -694.541556 0.0000 BFGS: 1622 18:53:33 -694.541556 0.0000 BFGS: 1623 18:53:34 -694.541556 0.0000 BFGS: 1624 18:53:35 -694.541556 0.0000 BFGS: 1625 18:53:36 -694.541556 0.0000 BFGS: 1626 18:53:37 -694.541556 0.0000 Minimization converged after 1626 steps. Maximum force component: 8.952864335761689e-09 eV/Angstrom Maximum stress component: 1.0511685355225172e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.73931067 0.75277677 0.75379791] [0.26068933 0.24722323 0.24620209] [0.04905262 0.09132532 0.65861851] [0.95094738 0.90867468 0.34138149] [0.44500989 0.39995013 0.83063995] [0.55499011 0.60004987 0.16936005] [0.11252921 0.58232401 0.88578444] [0.88747079 0.41767599 0.11421556] [0.60857761 0.41827754 0.38800163] [0.39142239 0.58172246 0.61199837] [0.53240068 0.27154908 0.54236339] [0.46759932 0.72845092 0.45763661] [0.76258389 0.68542127 0.24291557] [0.23741611 0.31457873 0.75708443] [0.54311828 0.8422782 0.47065984] [0.45688172 0.1577218 0.52934016] [0.00856856 0.15530923 0.98167057] [0.99143144 0.84469077 0.01832943] [0.92493824 0.43412787 0.98957971] [0.07506176 0.56587213 0.01042029] [0.17679231 0.27769255 0.90176409] [0.82320769 0.72230745 0.09823591] [0.62067479 0.51158846 0.28286646] [0.37932521 0.48841154 0.71713354] [0.20318149 0.46977239 0.66220769] [0.79681851 0.53022761 0.33779231] [0.61939535 0.0972122 0.28483362] [0.38060465 0.9027878 0.71516638] [0.87624908 0.04487531 0.21094865] [0.12375092 0.95512469 0.78905135]] cellpar = Cell([[9.71088676476254, -2.309862077257453, 6.995090681802872], [2.403921985061979, 3.228613568457689, -0.6004996046042783], [8.160274455219097, -0.5297263649956162, 11.03874598361232]]) forces = [[ 1.23231129e-09 1.85852752e-09 -1.52092394e-11] [-1.23231129e-09 -1.85852752e-09 1.52092394e-11] [ 1.15933642e-09 -1.31857656e-10 -4.03270679e-10] [-1.15933642e-09 1.31857656e-10 4.03270679e-10] [ 6.22340737e-10 -3.45415204e-09 -1.03585904e-09] [-6.22340737e-10 3.45415204e-09 1.03585904e-09] [ 1.59207293e-09 1.13422264e-09 -1.35250133e-09] [-1.59207293e-09 -1.13422264e-09 1.35250133e-09] [-1.84446274e-09 7.72027072e-09 -1.05586699e-09] [ 1.84446274e-09 -7.72027072e-09 1.05586699e-09] [-1.54555349e-09 -4.65336162e-09 2.42235553e-09] [ 1.54555349e-09 4.65336162e-09 -2.42235553e-09] [ 2.48516836e-09 -1.47801789e-09 -1.98997654e-09] [-2.48516836e-09 1.47801789e-09 1.98997654e-09] [ 3.00517228e-09 8.95286434e-09 3.13502737e-09] [-3.00517228e-09 -8.95286434e-09 -3.13502737e-09] [ 7.69805429e-09 4.53273772e-09 -5.91136412e-09] [-7.69805429e-09 -4.53273772e-09 5.91136412e-09] [ 4.91636947e-09 -5.82137862e-09 -6.89857327e-09] [-4.91636947e-09 5.82137862e-09 6.89857327e-09] [ 4.99527481e-09 -2.39795171e-09 -5.26206771e-09] [-4.99527481e-09 2.39795171e-09 5.26206771e-09] [-5.74545133e-10 -3.57182243e-09 -4.85512553e-10] [ 5.74545133e-10 3.57182243e-09 4.85512553e-10] [-3.64334572e-09 -2.42098586e-09 4.09403156e-09] [ 3.64334572e-09 2.42098586e-09 -4.09403156e-09] [ 1.82198738e-09 4.50490174e-09 -4.84293397e-09] [-1.82198738e-09 -4.50490174e-09 4.84293397e-09] [-1.00746456e-09 -1.48166853e-09 -1.04804378e-10] [ 1.00746456e-09 1.48166853e-09 1.04804378e-10]] stress = [ 2.38086670e-11 1.41387863e-11 -8.54137666e-11 -2.59844783e-11 1.27258110e-11 1.05116854e-10] energy per atom = -23.15138521019769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1