element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_mC60_15_cf_e4f_ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9381', '0.58022633', '0.88992386', '68.7243', '0.64224576', '0.15998367', '0.58736331', '0.26068516', '0.00102159', '0.62777594', '0.09569984', '0.40375269', '0.72911977', '0.10105419', '0.11269278', '0.6116703', '0.80619913', '0.2522659', '0.54989768', '0.55625788', '0.10542368', '0.62791414', '0.047113149', '0.25549728'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.3383849 0.01068516 0.00102159] [0. 0.39224576 0.25 ] [0.78152863 0.84569984 0.40375269] [0.59181255 0.85105419 0.11269278] [0.6139362 0.55619913 0.2522659 ] [0.40532136 0.30625788 0.10542368] [0. 0.90998367 0.25 ] [0.63341142 0.79711315 0.25549728]] spacegroup = 15 cell = [[11.9381, 0, 0], [0, 6.9268, 0], [-8.0831344858412, 0, 9.8999610794085]] ========================================= Step Time Energy fmax BFGS: 0 10:48:57 -276.879763 42.9446 BFGS: 1 10:48:58 -314.552033 17.0061 BFGS: 2 10:48:58 -330.024211 14.6739 BFGS: 3 10:48:58 -338.793493 20.0618 BFGS: 4 10:48:58 -347.918044 12.1435 BFGS: 5 10:48:58 -354.591134 7.5594 BFGS: 6 10:48:59 -358.407278 6.1577 BFGS: 7 10:48:59 -360.621023 4.5284 BFGS: 8 10:48:59 -362.191021 3.7757 BFGS: 9 10:48:59 -363.660189 3.7188 BFGS: 10 10:49:00 -365.108831 3.9815 BFGS: 11 10:49:00 -366.564182 4.1973 BFGS: 12 10:49:00 -368.039793 4.3857 BFGS: 13 10:49:00 -369.533599 4.5636 BFGS: 14 10:49:00 -371.034191 4.9101 BFGS: 15 10:49:01 -372.537278 5.2677 BFGS: 16 10:49:01 -374.034336 5.5968 BFGS: 17 10:49:01 -375.513677 5.8962 BFGS: 18 10:49:01 -376.961715 6.1472 BFGS: 19 10:49:01 -378.362310 6.3325 BFGS: 20 10:49:02 -379.695050 6.4332 BFGS: 21 10:49:02 -380.940625 6.4426 BFGS: 22 10:49:02 -382.081840 6.3375 BFGS: 23 10:49:02 -383.105396 6.1331 BFGS: 24 10:49:02 -384.012249 5.8477 BFGS: 25 10:49:03 -384.813619 5.6054 BFGS: 26 10:49:03 -385.527947 5.6097 BFGS: 27 10:49:03 -386.174188 5.6053 BFGS: 28 10:49:03 -386.768758 5.5940 BFGS: 29 10:49:03 -387.324065 5.5774 BFGS: 30 10:49:04 -387.849191 5.5570 BFGS: 31 10:49:04 -388.350669 5.5392 BFGS: 32 10:49:04 -388.833261 5.5213 BFGS: 33 10:49:04 -389.300738 5.5009 BFGS: 34 10:49:05 -389.755593 5.4800 BFGS: 35 10:49:05 -390.199807 5.4580 BFGS: 36 10:49:06 -390.635006 5.4353 BFGS: 37 10:49:06 -391.062455 5.4119 BFGS: 38 10:49:06 -391.483162 5.3879 BFGS: 39 10:49:07 -391.898068 5.3635 BFGS: 40 10:49:07 -392.307996 5.3386 BFGS: 41 10:49:07 -392.713679 5.3133 BFGS: 42 10:49:08 -393.115796 5.2876 BFGS: 43 10:49:08 -393.514995 5.2613 BFGS: 44 10:49:08 -393.911883 5.2346 BFGS: 45 10:49:09 -394.307005 5.2073 BFGS: 46 10:49:09 -394.700939 5.1793 BFGS: 47 10:49:10 -395.094223 5.1508 BFGS: 48 10:49:10 -395.487373 5.1215 BFGS: 49 10:49:11 -395.880940 5.0914 BFGS: 50 10:49:11 -396.275409 5.0606 BFGS: 51 10:49:11 -396.671232 5.0290 BFGS: 52 10:49:12 -397.068797 4.9967 BFGS: 53 10:49:12 -397.468332 4.9637 BFGS: 54 10:49:12 -397.869655 4.9271 BFGS: 55 10:49:13 -398.277791 4.8929 BFGS: 56 10:49:13 -398.697665 4.8568 BFGS: 57 10:49:13 -399.137229 4.8553 BFGS: 58 10:49:13 -399.608319 4.9073 BFGS: 59 10:49:13 -400.128129 4.9615 BFGS: 60 10:49:14 -400.721529 5.0126 BFGS: 61 10:49:14 -401.422590 5.0659 BFGS: 62 10:49:14 -402.273827 5.1106 BFGS: 63 10:49:14 -403.325421 5.1622 BFGS: 64 10:49:14 -404.638042 5.2008 BFGS: 65 10:49:14 -406.298577 5.2543 BFGS: 66 10:49:14 -408.456627 5.3052 BFGS: 67 10:49:15 -411.320146 6.2755 BFGS: 68 10:49:15 -414.749279 7.7667 BFGS: 69 10:49:15 -418.846476 9.3294 BFGS: 70 10:49:15 -423.291054 9.0913 BFGS: 71 10:49:15 -426.530151 6.0149 BFGS: 72 10:49:16 -427.499385 6.1379 BFGS: 73 10:49:16 -428.465750 6.2484 BFGS: 74 10:49:16 -429.440833 6.3735 BFGS: 75 10:49:16 -430.486850 6.5105 BFGS: 76 10:49:16 -431.676455 6.6710 BFGS: 77 10:49:16 -433.109888 6.8488 BFGS: 78 10:49:16 -434.892439 7.0802 BFGS: 79 10:49:16 -437.146822 7.3380 BFGS: 80 10:49:17 -439.971880 7.6676 BFGS: 81 10:49:17 -443.440247 8.0104 BFGS: 82 10:49:17 -447.576684 8.3874 BFGS: 83 10:49:17 -452.391699 8.6741 BFGS: 84 10:49:17 -457.773340 8.7146 BFGS: 85 10:49:17 -463.269109 8.0978 BFGS: 86 10:49:17 -467.500638 7.3767 BFGS: 87 10:49:17 -469.907658 7.1174 BFGS: 88 10:49:17 -471.412156 6.8758 BFGS: 89 10:49:17 -472.592698 6.6897 BFGS: 90 10:49:17 -473.640328 6.5587 BFGS: 91 10:49:17 -474.628494 6.4618 BFGS: 92 10:49:17 -475.590867 6.3908 BFGS: 93 10:49:17 -476.546607 6.3362 BFGS: 94 10:49:17 -477.507293 6.2944 BFGS: 95 10:49:17 -478.480445 6.2617 BFGS: 96 10:49:18 -479.469478 6.2357 BFGS: 97 10:49:18 -480.467340 6.2141 BFGS: 98 10:49:18 -481.496509 6.1927 BFGS: 99 10:49:18 -482.588127 6.1962 BFGS: 100 10:49:18 -483.784959 6.4345 BFGS: 101 10:49:18 -485.151965 6.6864 BFGS: 102 10:49:18 -486.781029 6.9505 BFGS: 103 10:49:18 -488.806952 7.2251 BFGS: 104 10:49:18 -491.416695 7.4839 BFGS: 105 10:49:18 -494.802411 7.6967 BFGS: 106 10:49:18 -498.983869 7.7959 BFGS: 107 10:49:18 -503.507909 8.6423 BFGS: 108 10:49:18 -508.412908 9.5362 BFGS: 109 10:49:18 -513.719500 10.4796 BFGS: 110 10:49:18 -519.438137 11.4248 BFGS: 111 10:49:18 -525.572766 12.3673 BFGS: 112 10:49:19 -532.114063 13.2694 BFGS: 113 10:49:19 -539.040010 14.0996 BFGS: 114 10:49:19 -546.298686 14.7755 BFGS: 115 10:49:19 -553.807363 15.2159 BFGS: 116 10:49:19 -561.432810 15.2918 BFGS: 117 10:49:19 -568.976655 14.8201 BFGS: 118 10:49:19 -576.289265 13.4974 BFGS: 119 10:49:19 -580.789157 12.0233 BFGS: 120 10:49:19 -583.711254 10.7872 BFGS: 121 10:49:19 -585.927721 9.7896 BFGS: 122 10:49:19 -587.819638 8.9589 BFGS: 123 10:49:19 -589.569557 8.2332 BFGS: 124 10:49:20 -591.262795 7.6017 BFGS: 125 10:49:20 -592.950563 7.5273 BFGS: 126 10:49:20 -594.651417 7.4642 BFGS: 127 10:49:20 -596.368653 7.3936 BFGS: 128 10:49:20 -598.095602 7.3195 BFGS: 129 10:49:20 -599.820973 7.2366 BFGS: 130 10:49:20 -601.533358 7.1501 BFGS: 131 10:49:20 -603.216845 7.0555 BFGS: 132 10:49:20 -604.863969 6.9544 BFGS: 133 10:49:20 -606.466835 6.8509 BFGS: 134 10:49:20 -608.027429 6.7451 BFGS: 135 10:49:20 -609.555819 6.6343 BFGS: 136 10:49:20 -611.076084 6.5215 BFGS: 137 10:49:20 -612.595294 6.4021 BFGS: 138 10:49:21 -614.111280 6.2737 BFGS: 139 10:49:21 -615.602579 6.1355 BFGS: 140 10:49:21 -617.077155 5.9999 BFGS: 141 10:49:21 -618.494263 6.1655 BFGS: 142 10:49:21 -619.869026 6.7579 BFGS: 143 10:49:21 -621.156816 7.3654 BFGS: 144 10:49:21 -622.374291 7.9215 BFGS: 145 10:49:21 -623.497774 8.4493 BFGS: 146 10:49:21 -624.549069 8.9211 BFGS: 147 10:49:21 -625.528906 9.3417 BFGS: 148 10:49:21 -626.459526 9.7120 BFGS: 149 10:49:21 -627.349957 10.0347 BFGS: 150 10:49:21 -628.213709 10.3236 BFGS: 151 10:49:22 -629.057657 10.5757 BFGS: 152 10:49:22 -629.888270 10.8070 BFGS: 153 10:49:22 -630.709186 11.0121 BFGS: 154 10:49:22 -631.523878 11.2036 BFGS: 155 10:49:22 -632.334504 11.3737 BFGS: 156 10:49:22 -633.141744 11.5362 BFGS: 157 10:49:22 -633.948590 11.6806 BFGS: 158 10:49:22 -634.755980 11.8204 BFGS: 159 10:49:22 -635.565120 11.9465 BFGS: 160 10:49:22 -636.374825 12.0675 BFGS: 161 10:49:22 -637.188085 12.1789 BFGS: 162 10:49:22 -638.005270 12.2836 BFGS: 163 10:49:22 -638.827116 12.3851 BFGS: 164 10:49:22 -639.654085 12.4759 BFGS: 165 10:49:23 -640.486536 12.5685 BFGS: 166 10:49:23 -641.325144 12.6481 BFGS: 167 10:49:23 -642.169946 12.7986 BFGS: 168 10:49:23 -643.021761 12.9563 BFGS: 169 10:49:23 -643.879288 13.1216 BFGS: 170 10:49:23 -644.744947 13.2830 BFGS: 171 10:49:23 -645.618423 13.4489 BFGS: 172 10:49:23 -646.500752 13.6131 BFGS: 173 10:49:23 -647.391880 13.7811 BFGS: 174 10:49:23 -648.293385 13.9488 BFGS: 175 10:49:23 -649.203535 14.1225 BFGS: 176 10:49:23 -650.124888 14.2906 BFGS: 177 10:49:23 -651.059126 14.4686 BFGS: 178 10:49:24 -652.007003 14.6394 BFGS: 179 10:49:24 -652.971346 14.8258 BFGS: 180 10:49:24 -653.954152 14.9956 BFGS: 181 10:49:24 -654.960034 15.1888 BFGS: 182 10:49:24 -655.991815 15.3609 BFGS: 183 10:49:24 -657.057294 15.5658 BFGS: 184 10:49:24 -658.161666 15.7379 BFGS: 185 10:49:24 -659.319595 15.9606 BFGS: 186 10:49:24 -660.542313 16.1292 BFGS: 187 10:49:24 -661.848474 16.3866 BFGS: 188 10:49:24 -663.241281 16.5537 BFGS: 189 10:49:24 -664.713946 16.8773 BFGS: 190 10:49:24 -666.200005 17.0172 BFGS: 191 10:49:25 -667.649984 17.3939 BFGS: 192 10:49:25 -669.013992 17.4671 BFGS: 193 10:49:25 -670.309192 17.7488 BFGS: 194 10:49:25 -671.547765 17.7557 BFGS: 195 10:49:25 -672.751393 17.8491 BFGS: 196 10:49:25 -673.933972 17.8078 BFGS: 197 10:49:25 -675.102049 17.9837 BFGS: 198 10:49:25 -676.264657 18.2948 BFGS: 199 10:49:25 -677.418240 18.3605 BFGS: 200 10:49:25 -678.570935 18.6516 BFGS: 201 10:49:25 -679.720055 18.6908 BFGS: 202 10:49:25 -680.868838 18.8746 BFGS: 203 10:49:25 -682.017627 18.9406 BFGS: 204 10:49:26 -683.166749 19.0550 BFGS: 205 10:49:26 -684.317040 19.1202 BFGS: 206 10:49:26 -685.467501 19.1990 BFGS: 207 10:49:26 -686.619003 19.2527 BFGS: 208 10:49:26 -687.770700 19.3054 BFGS: 209 10:49:26 -688.921785 19.3478 BFGS: 210 10:49:26 -690.071695 19.3766 BFGS: 211 10:49:26 -691.218825 19.3797 BFGS: 212 10:49:26 -692.361747 19.3604 BFGS: 213 10:49:26 -693.497177 19.3213 BFGS: 214 10:49:26 -694.623707 19.2444 BFGS: 215 10:49:26 -695.738894 19.1342 BFGS: 216 10:49:27 -696.840775 18.9866 BFGS: 217 10:49:27 -697.926976 18.8022 BFGS: 218 10:49:27 -698.995690 18.5820 BFGS: 219 10:49:27 -700.045711 18.3252 BFGS: 220 10:49:27 -701.076553 18.0394 BFGS: 221 10:49:27 -702.088467 17.7214 BFGS: 222 10:49:27 -703.082104 17.3729 BFGS: 223 10:49:27 -704.058346 17.0024 BFGS: 224 10:49:27 -705.019958 16.6032 BFGS: 225 10:49:27 -705.968444 16.1870 BFGS: 226 10:49:27 -706.907122 15.7457 BFGS: 227 10:49:27 -707.837403 15.2906 BFGS: 228 10:49:28 -708.762409 14.8195 BFGS: 229 10:49:28 -709.684458 14.3372 BFGS: 230 10:49:28 -710.605654 13.8445 BFGS: 231 10:49:28 -711.528472 13.3502 BFGS: 232 10:49:28 -712.453534 13.2849 BFGS: 233 10:49:28 -713.383579 13.3038 BFGS: 234 10:49:28 -714.319895 13.3176 BFGS: 235 10:49:29 -715.263283 13.3321 BFGS: 236 10:49:29 -716.215918 13.3458 BFGS: 237 10:49:29 -717.179536 13.3625 BFGS: 238 10:49:29 -718.152605 13.3796 BFGS: 239 10:49:29 -719.099051 13.3979 BFGS: 240 10:49:29 -720.025828 13.4188 BFGS: 241 10:49:29 -720.938296 13.4490 BFGS: 242 10:49:29 -721.844636 13.4856 BFGS: 243 10:49:29 -722.749316 13.5345 BFGS: 244 10:49:29 -723.658261 13.5888 BFGS: 245 10:49:30 -724.571177 13.6388 BFGS: 246 10:49:30 -725.509970 13.6945 BFGS: 247 10:49:30 -726.503472 13.7329 BFGS: 248 10:49:30 -727.591938 13.7824 BFGS: 249 10:49:30 -728.826047 13.8314 BFGS: 250 10:49:30 -730.302808 13.9311 BFGS: 251 10:49:30 -732.152742 14.0419 BFGS: 252 10:49:30 -734.597782 14.3935 BFGS: 253 10:49:30 -736.288673 17.4115 BFGS: 254 10:49:30 -740.430707 16.7028 BFGS: 255 10:49:30 -745.679814 16.2578 BFGS: 256 10:49:31 -751.399956 15.0366 BFGS: 257 10:49:31 -756.514007 12.0312 BFGS: 258 10:49:31 -759.638151 10.2113 BFGS: 259 10:49:31 -761.720782 8.3835 BFGS: 260 10:49:31 -763.215718 8.0828 BFGS: 261 10:49:31 -764.341147 8.1822 BFGS: 262 10:49:31 -765.290742 7.9158 BFGS: 263 10:49:31 -766.101856 8.2968 BFGS: 264 10:49:31 -766.837459 8.2868 BFGS: 265 10:49:31 -767.510906 8.5477 BFGS: 266 10:49:31 -768.146318 8.7279 BFGS: 267 10:49:32 -768.752268 8.9666 BFGS: 268 10:49:32 -769.333947 9.1746 BFGS: 269 10:49:32 -769.890025 9.3577 BFGS: 270 10:49:32 -770.410836 9.4848 BFGS: 271 10:49:32 -770.884346 9.7821 BFGS: 272 10:49:32 -771.307782 10.0927 BFGS: 273 10:49:32 -771.706930 10.8458 BFGS: 274 10:49:32 -772.141567 11.5317 BFGS: 275 10:49:32 -772.611631 12.0691 BFGS: 276 10:49:32 -773.101742 12.4460 BFGS: 277 10:49:33 -773.606977 12.7026 BFGS: 278 10:49:33 -774.121048 12.8716 BFGS: 279 10:49:33 -774.639198 12.9790 BFGS: 280 10:49:33 -775.160301 13.0387 BFGS: 281 10:49:33 -775.684761 13.0573 BFGS: 282 10:49:33 -776.214078 13.0360 BFGS: 283 10:49:33 -776.749310 12.9719 BFGS: 284 10:49:33 -777.296120 12.8585 BFGS: 285 10:49:33 -777.859502 12.6887 BFGS: 286 10:49:33 -778.445042 12.4513 BFGS: 287 10:49:33 -779.057413 12.1333 BFGS: 288 10:49:34 -779.700273 11.7191 BFGS: 289 10:49:34 -780.375413 11.1951 BFGS: 290 10:49:34 -781.085431 10.5514 BFGS: 291 10:49:34 -781.832748 10.6257 BFGS: 292 10:49:34 -782.580341 10.9187 BFGS: 293 10:49:34 -783.296188 11.1666 BFGS: 294 10:49:34 -784.005266 11.3725 BFGS: 295 10:49:34 -784.722663 11.5375 BFGS: 296 10:49:34 -785.460341 11.6676 BFGS: 297 10:49:35 -786.183196 11.7569 BFGS: 298 10:49:35 -786.890355 11.8147 BFGS: 299 10:49:35 -787.587292 11.8375 BFGS: 300 10:49:35 -788.276260 11.8346 BFGS: 301 10:49:35 -788.958459 11.8004 BFGS: 302 10:49:36 -789.634019 11.7426 BFGS: 303 10:49:36 -790.302963 11.6515 BFGS: 304 10:49:36 -790.964520 11.5433 BFGS: 305 10:49:36 -791.618451 11.3928 BFGS: 306 10:49:36 -792.263347 11.2435 BFGS: 307 10:49:36 -792.898546 11.0253 BFGS: 308 10:49:36 -793.522974 10.8376 BFGS: 309 10:49:36 -794.134534 10.5722 BFGS: 310 10:49:36 -794.734832 10.3229 BFGS: 311 10:49:36 -795.321012 10.0300 BFGS: 312 10:49:36 -795.896348 9.7295 BFGS: 313 10:49:37 -796.457331 9.4171 BFGS: 314 10:49:37 -797.006936 9.0978 BFGS: 315 10:49:37 -797.541863 8.7797 BFGS: 316 10:49:37 -798.065469 8.4607 BFGS: 317 10:49:37 -798.575955 8.1428 BFGS: 318 10:49:37 -799.075671 7.8305 BFGS: 319 10:49:37 -799.563585 7.5265 BFGS: 320 10:49:37 -800.042476 7.2280 BFGS: 321 10:49:37 -800.511261 6.9403 BFGS: 322 10:49:37 -800.972968 6.6604 BFGS: 323 10:49:38 -801.426064 6.3941 BFGS: 324 10:49:38 -801.874123 6.1385 BFGS: 325 10:49:38 -802.314693 5.8964 BFGS: 326 10:49:38 -802.752262 5.6849 BFGS: 327 10:49:38 -803.182817 5.7382 BFGS: 328 10:49:38 -803.612506 5.7907 BFGS: 329 10:49:38 -804.034360 5.8350 BFGS: 330 10:49:38 -804.457128 5.8815 BFGS: 331 10:49:38 -804.871954 5.9189 BFGS: 332 10:49:39 -805.288324 5.9601 BFGS: 333 10:49:39 -805.697359 5.9932 BFGS: 334 10:49:39 -806.107062 6.0318 BFGS: 335 10:49:39 -806.511101 6.0633 BFGS: 336 10:49:39 -806.914683 6.0985 BFGS: 337 10:49:39 -807.313974 6.1308 BFGS: 338 10:49:39 -807.712157 6.1660 BFGS: 339 10:49:39 -808.107044 6.2003 BFGS: 340 10:49:39 -808.500403 6.2372 BFGS: 341 10:49:40 -808.891099 6.2743 BFGS: 342 10:49:40 -809.280572 6.3140 BFGS: 343 10:49:40 -809.668239 6.3537 BFGS: 344 10:49:40 -810.055327 6.3944 BFGS: 345 10:49:40 -810.441610 6.4337 BFGS: 346 10:49:40 -810.828215 6.4734 BFGS: 347 10:49:40 -811.215107 6.5122 BFGS: 348 10:49:40 -811.603707 6.5864 BFGS: 349 10:49:40 -811.993412 6.7401 BFGS: 350 10:49:40 -812.385339 6.8761 BFGS: 351 10:49:41 -812.779029 6.9987 BFGS: 352 10:49:41 -813.174916 7.1115 BFGS: 353 10:49:41 -813.573508 7.2173 BFGS: 354 10:49:41 -813.976613 7.3128 BFGS: 355 10:49:41 -814.384546 7.3999 BFGS: 356 10:49:41 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-971.700218 3.8159 BFGS: 718 10:50:59 -971.831170 3.4613 BFGS: 719 10:50:59 -971.962435 3.0552 BFGS: 720 10:51:00 -972.091839 2.5786 BFGS: 721 10:51:00 -972.217228 2.1440 BFGS: 722 10:51:00 -972.333655 1.7379 BFGS: 723 10:51:00 -972.436498 1.4982 BFGS: 724 10:51:01 -972.526728 1.4710 BFGS: 725 10:51:01 -972.608053 1.7778 BFGS: 726 10:51:01 -972.687624 1.8028 BFGS: 727 10:51:01 -972.741615 1.7958 BFGS: 728 10:51:02 -972.789958 1.6632 BFGS: 729 10:51:02 -972.843137 1.5578 BFGS: 730 10:51:02 -972.884137 1.6857 BFGS: 731 10:51:02 -972.911364 1.8482 BFGS: 732 10:51:03 -972.932031 2.1083 BFGS: 733 10:51:03 -972.948453 2.3371 BFGS: 734 10:51:03 -972.966298 2.5759 BFGS: 735 10:51:03 -972.991486 2.6949 BFGS: 736 10:51:04 -973.023452 2.6885 BFGS: 737 10:51:04 -973.055878 2.5310 BFGS: 738 10:51:04 -973.083666 2.2834 BFGS: 739 10:51:04 -973.106447 2.0028 BFGS: 740 10:51:04 -973.125997 1.7163 BFGS: 741 10:51:05 -973.145032 1.4433 BFGS: 742 10:51:05 -973.165086 1.1812 BFGS: 743 10:51:05 -973.187042 1.1705 BFGS: 744 10:51:05 -973.210408 1.1699 BFGS: 745 10:51:05 -973.235290 1.1300 BFGS: 746 10:51:05 -973.260568 1.0659 BFGS: 747 10:51:06 -973.283682 0.9654 BFGS: 748 10:51:06 -973.304065 0.8448 BFGS: 749 10:51:06 -973.319383 0.6808 BFGS: 750 10:51:07 -973.327619 0.6543 BFGS: 751 10:51:07 -973.343302 1.0069 BFGS: 752 10:51:07 -973.358745 1.2718 BFGS: 753 10:51:07 -973.381155 1.5652 BFGS: 754 10:51:08 -973.408992 1.6658 BFGS: 755 10:51:08 -973.430399 1.6441 BFGS: 756 10:51:08 -973.448822 1.5622 BFGS: 757 10:51:08 -973.466023 1.4860 BFGS: 758 10:51:09 -973.482352 1.4175 BFGS: 759 10:51:09 -973.498313 1.3664 BFGS: 760 10:51:09 -973.514286 1.4068 BFGS: 761 10:51:09 -973.530647 1.5430 BFGS: 762 10:51:10 -973.547009 1.6494 BFGS: 763 10:51:10 -973.564032 1.7492 BFGS: 764 10:51:10 -973.581384 1.8208 BFGS: 765 10:51:11 -973.599028 1.8855 BFGS: 766 10:51:11 -973.616652 1.9311 BFGS: 767 10:51:11 -973.634257 1.9743 BFGS: 768 10:51:11 -973.651709 2.0055 BFGS: 769 10:51:11 -973.668907 2.0334 BFGS: 770 10:51:12 -973.686317 2.0697 BFGS: 771 10:51:12 -973.703320 2.0911 BFGS: 772 10:51:12 -973.720581 2.1231 BFGS: 773 10:51:13 -973.737992 2.1449 BFGS: 774 10:51:13 -973.755833 2.1550 BFGS: 775 10:51:13 -973.776559 2.1982 BFGS: 776 10:51:13 -973.798203 2.2423 BFGS: 777 10:51:13 -973.829162 2.3198 BFGS: 778 10:51:14 -973.854618 2.2699 BFGS: 779 10:51:14 -973.901577 2.2326 BFGS: 780 10:51:14 -973.932533 2.0594 BFGS: 781 10:51:14 -973.976931 2.1126 BFGS: 782 10:51:15 -974.015616 2.2685 BFGS: 783 10:51:15 -974.055024 2.3982 BFGS: 784 10:51:15 -974.084304 2.5355 BFGS: 785 10:51:16 -974.120090 2.5876 BFGS: 786 10:51:16 -974.155660 2.6805 BFGS: 787 10:51:16 -974.191518 2.7471 BFGS: 788 10:51:16 -974.226698 2.8206 BFGS: 789 10:51:17 -974.260079 2.8825 BFGS: 790 10:51:17 -974.291809 2.9498 BFGS: 791 10:51:17 -974.321605 3.0113 BFGS: 792 10:51:17 -974.349059 3.0767 BFGS: 793 10:51:18 -974.373845 3.1342 BFGS: 794 10:51:18 -974.396580 3.1973 BFGS: 795 10:51:18 -974.417428 3.2573 BFGS: 796 10:51:18 -974.436370 3.3258 BFGS: 797 10:51:19 -974.454136 3.3866 BFGS: 798 10:51:19 -974.470898 3.4583 BFGS: 799 10:51:19 -974.487585 3.5219 BFGS: 800 10:51:20 -974.503794 3.5983 BFGS: 801 10:51:20 -974.520621 3.6672 BFGS: 802 10:51:20 -974.537843 3.7543 BFGS: 803 10:51:20 -974.555622 3.8359 BFGS: 804 10:51:21 -974.574159 3.9265 BFGS: 805 10:51:21 -974.593733 4.0159 BFGS: 806 10:51:21 -974.614234 4.1116 BFGS: 807 10:51:21 -974.635845 4.2036 BFGS: 808 10:51:22 -974.658272 4.3030 BFGS: 809 10:51:22 -974.682346 4.3937 BFGS: 810 10:51:22 -974.707191 4.4946 BFGS: 811 10:51:22 -974.734266 4.5807 BFGS: 812 10:51:23 -974.761541 4.6792 BFGS: 813 10:51:23 -974.790795 4.7589 BFGS: 814 10:51:23 -974.819911 4.8589 BFGS: 815 10:51:23 -974.851682 4.9261 BFGS: 816 10:51:24 -974.883298 5.0261 BFGS: 817 10:51:24 -974.918285 5.0814 BFGS: 818 10:51:24 -974.953141 5.1644 BFGS: 819 10:51:24 -974.991858 5.2236 BFGS: 820 10:51:24 -975.031161 5.2977 BFGS: 821 10:51:25 -975.074700 5.3428 BFGS: 822 10:51:25 -975.119418 5.4024 BFGS: 823 10:51:25 -975.168751 5.4363 BFGS: 824 10:51:26 -975.219485 5.4807 BFGS: 825 10:51:26 -975.275238 5.5016 BFGS: 826 10:51:26 -975.332516 5.5319 BFGS: 827 10:51:26 -975.394989 5.5389 BFGS: 828 10:51:27 -975.458957 5.5539 BFGS: 829 10:51:27 -975.527653 5.5494 BFGS: 830 10:51:27 -975.598129 5.5504 BFGS: 831 10:51:27 -975.673508 5.5288 BFGS: 832 10:51:28 -975.750280 5.5146 BFGS: 833 10:51:28 -975.832000 5.4798 BFGS: 834 10:51:28 -975.914499 5.4522 BFGS: 835 10:51:28 -976.001768 5.4030 BFGS: 836 10:51:29 -976.089477 5.3619 BFGS: 837 10:51:29 -976.182192 5.2989 BFGS: 838 10:51:29 -976.274204 5.2445 BFGS: 839 10:51:29 -976.371380 5.1712 BFGS: 840 10:51:29 -976.467801 5.1051 BFGS: 841 10:51:30 -976.568762 5.0196 BFGS: 842 10:51:30 -976.668885 4.9395 BFGS: 843 10:51:30 -976.773140 4.8425 BFGS: 844 10:51:30 -976.876469 4.7490 BFGS: 845 10:51:31 -976.983419 4.6416 BFGS: 846 10:51:31 -977.089301 4.5347 BFGS: 847 10:51:31 -977.198339 4.4162 BFGS: 848 10:51:32 -977.306243 4.2962 BFGS: 849 10:51:32 -977.416628 4.1674 BFGS: 850 10:51:32 -977.525720 4.0342 BFGS: 851 10:51:32 -977.634422 3.8976 BFGS: 852 10:51:33 -977.742745 3.7519 BFGS: 853 10:51:33 -977.845072 3.7175 BFGS: 854 10:51:33 -977.948690 3.6804 BFGS: 855 10:51:33 -978.048164 3.6346 BFGS: 856 10:51:34 -978.147901 3.5838 BFGS: 857 10:51:34 -978.243444 3.5250 BFGS: 858 10:51:34 -978.336650 3.4686 BFGS: 859 10:51:34 -978.427700 3.3978 BFGS: 860 10:51:34 -978.518560 3.3228 BFGS: 861 10:51:34 -978.605197 3.2416 BFGS: 862 10:51:34 -978.691743 3.1533 BFGS: 863 10:51:35 -978.774325 3.0594 BFGS: 864 10:51:35 -978.856160 2.9591 BFGS: 865 10:51:35 -978.933984 2.8545 BFGS: 866 10:51:35 -979.010753 2.7425 BFGS: 867 10:51:35 -979.083407 2.6280 BFGS: 868 10:51:36 -979.154789 2.5039 BFGS: 869 10:51:36 -979.222007 2.3799 BFGS: 870 10:51:36 -979.287445 2.2441 BFGS: 871 10:51:36 -979.348910 2.1897 BFGS: 872 10:51:36 -979.407993 2.1005 BFGS: 873 10:51:37 -979.463411 2.0980 BFGS: 874 10:51:37 -979.515585 1.9840 BFGS: 875 10:51:37 -979.564624 1.9774 BFGS: 876 10:51:37 -979.609422 1.8486 BFGS: 877 10:51:37 -979.651539 1.8214 BFGS: 878 10:51:37 -979.688841 1.6844 BFGS: 879 10:51:37 -979.723655 1.6321 BFGS: 880 10:51:38 -979.753035 1.4856 BFGS: 881 10:51:38 -979.779974 1.4037 BFGS: 882 10:51:38 -979.800934 1.3021 BFGS: 883 10:51:38 -979.820029 1.4708 BFGS: 884 10:51:38 -979.834180 1.6591 BFGS: 885 10:51:38 -979.847289 1.7832 BFGS: 886 10:51:38 -979.859287 1.8893 BFGS: 887 10:51:39 -979.878265 1.8237 BFGS: 888 10:51:39 -979.895449 1.6729 BFGS: 889 10:51:39 -979.908345 1.4714 BFGS: 890 10:51:39 -979.918134 1.2373 BFGS: 891 10:51:39 -979.922460 0.9858 BFGS: 892 10:51:39 -979.924191 0.9331 BFGS: 893 10:51:40 -979.929129 0.8214 BFGS: 894 10:51:40 -979.934778 0.8448 BFGS: 895 10:51:40 -979.938360 0.8853 BFGS: 896 10:51:40 -979.939791 0.9402 BFGS: 897 10:51:41 -979.940797 0.9536 BFGS: 898 10:51:41 -979.941767 0.9180 BFGS: 899 10:51:41 -979.942465 0.8954 BFGS: 900 10:51:41 -979.942915 0.8266 BFGS: 901 10:51:42 -979.943443 0.8058 BFGS: 902 10:51:42 -979.943974 0.7796 BFGS: 903 10:51:42 -979.945720 0.7269 BFGS: 904 10:51:43 -979.946827 0.7140 BFGS: 905 10:51:43 -979.950252 0.6895 BFGS: 906 10:51:43 -979.952581 0.6768 BFGS: 907 10:51:43 -979.959434 0.7248 BFGS: 908 10:51:44 -979.969415 0.9967 BFGS: 909 10:51:44 -979.978972 1.1612 BFGS: 910 10:51:44 -979.988635 1.2640 BFGS: 911 10:51:44 -979.998329 1.3302 BFGS: 912 10:51:45 -980.007970 1.3729 BFGS: 913 10:51:45 -980.017525 1.3998 BFGS: 914 10:51:45 -980.026984 1.4155 BFGS: 915 10:51:45 -980.036301 1.4219 BFGS: 916 10:51:46 -980.045547 1.4224 BFGS: 917 10:51:46 -980.054681 1.4182 BFGS: 918 10:51:46 -980.063712 1.4086 BFGS: 919 10:51:46 -980.072591 1.3957 BFGS: 920 10:51:47 -980.081388 1.3796 BFGS: 921 10:51:47 -980.090056 1.3634 BFGS: 922 10:51:47 -980.098616 1.3401 BFGS: 923 10:51:48 -980.107044 1.3139 BFGS: 924 10:51:48 -980.115322 1.2849 BFGS: 925 10:51:48 -980.123435 1.2534 BFGS: 926 10:51:48 -980.131368 1.2198 BFGS: 927 10:51:49 -980.139109 1.1841 BFGS: 928 10:51:49 -980.146630 1.1464 BFGS: 929 10:51:49 -980.153937 1.1069 BFGS: 930 10:51:49 -980.161014 1.0654 BFGS: 931 10:51:50 -980.167845 1.0223 BFGS: 932 10:51:50 -980.174415 0.9775 BFGS: 933 10:51:50 -980.180698 0.9320 BFGS: 934 10:51:50 -980.186720 0.8842 BFGS: 935 10:51:51 -980.192415 0.8365 BFGS: 936 10:51:51 -980.197817 0.7863 BFGS: 937 10:51:51 -980.202899 0.7345 BFGS: 938 10:51:52 -980.207645 0.6811 BFGS: 939 10:51:52 -980.212040 0.6263 BFGS: 940 10:51:52 -980.216072 0.5700 BFGS: 941 10:51:52 -980.219769 0.5123 BFGS: 942 10:51:53 -980.223025 0.4611 BFGS: 943 10:51:53 -980.225915 0.4046 BFGS: 944 10:51:53 -980.228426 0.3445 BFGS: 945 10:51:53 -980.230519 0.2838 BFGS: 946 10:51:54 -980.232184 0.2196 BFGS: 947 10:51:54 -980.233396 0.1527 BFGS: 948 10:51:54 -980.234136 0.0819 BFGS: 949 10:51:54 -980.234359 0.0323 BFGS: 950 10:51:54 -980.234383 0.0289 BFGS: 951 10:51:55 -980.234488 0.0037 BFGS: 952 10:51:55 -980.234490 0.0037 BFGS: 953 10:51:55 -980.234491 0.0027 BFGS: 954 10:51:55 -980.234491 0.0017 BFGS: 955 10:51:56 -980.234491 0.0011 BFGS: 956 10:51:56 -980.234491 0.0006 BFGS: 957 10:51:56 -980.234491 0.0003 BFGS: 958 10:51:56 -980.234491 0.0003 BFGS: 959 10:51:57 -980.234491 0.0001 BFGS: 960 10:51:57 -980.234491 0.0001 BFGS: 961 10:51:57 -980.234491 0.0000 BFGS: 962 10:51:58 -980.234491 0.0000 BFGS: 963 10:51:58 -980.234491 0.0000 BFGS: 964 10:51:58 -980.234491 0.0000 BFGS: 965 10:51:58 -980.234491 0.0000 BFGS: 966 10:51:59 -980.234491 0.0000 BFGS: 967 10:51:59 -980.234491 0.0000 BFGS: 968 10:52:00 -980.234491 0.0000 BFGS: 969 10:52:00 -980.234491 0.0000 Minimization converged after 969 steps. Maximum force component: 1.0910127564404492e-08 eV/Angstrom Maximum stress component: 1.607844479388477e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.46148446e-32 0.00000000e+00] [1.00000000e+00 8.40411670e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.70820843e-01 7.07381088e-02 9.70516374e-01] [6.29179157e-01 7.07381088e-02 5.29483626e-01] [8.70820843e-01 5.70738109e-01 9.70516374e-01] [1.29179157e-01 5.70738109e-01 5.29483626e-01] [6.29179157e-01 9.29261891e-01 2.94836262e-02] [3.70820843e-01 9.29261891e-01 4.70516374e-01] [1.29179157e-01 4.29261891e-01 2.94836262e-02] [8.70820843e-01 4.29261891e-01 4.70516374e-01] [1.00000000e+00 7.48723925e-01 2.50000000e-01] [5.00000000e-01 2.48723925e-01 2.50000000e-01] [4.08997612e-15 2.51276075e-01 7.50000000e-01] [5.00000000e-01 7.51276075e-01 7.50000000e-01] [8.76674168e-01 8.06885320e-01 5.47495453e-01] [1.23325832e-01 8.06885320e-01 9.52504547e-01] [3.76674168e-01 3.06885320e-01 5.47495453e-01] [6.23325832e-01 3.06885320e-01 9.52504547e-01] [1.23325832e-01 1.93114680e-01 4.52504547e-01] [8.76674168e-01 1.93114680e-01 4.74954526e-02] [6.23325832e-01 6.93114680e-01 4.52504547e-01] [3.76674168e-01 6.93114680e-01 4.74954526e-02] [4.98409094e-01 8.35628522e-01 2.00852469e-01] [5.01590906e-01 8.35628522e-01 2.99147531e-01] [9.98409094e-01 3.35628522e-01 2.00852469e-01] [1.59090607e-03 3.35628522e-01 2.99147531e-01] [5.01590906e-01 1.64371478e-01 7.99147531e-01] [4.98409094e-01 1.64371478e-01 7.00852469e-01] [1.59090607e-03 6.64371478e-01 7.99147531e-01] [9.98409094e-01 6.64371478e-01 7.00852469e-01] [6.96130807e-01 7.91499430e-01 3.28572920e-01] [3.03869193e-01 7.91499430e-01 1.71427080e-01] [1.96130807e-01 2.91499430e-01 3.28572920e-01] [8.03869193e-01 2.91499430e-01 1.71427080e-01] [3.03869193e-01 2.08500570e-01 6.71427080e-01] [6.96130807e-01 2.08500570e-01 8.28572920e-01] [8.03869193e-01 7.08500570e-01 6.71427080e-01] [1.96130807e-01 7.08500570e-01 8.28572920e-01] [3.27557270e-01 7.50612466e-01 9.95288266e-02] [6.72442730e-01 7.50612466e-01 4.00471173e-01] [8.27557270e-01 2.50612466e-01 9.95288266e-02] [1.72442730e-01 2.50612466e-01 4.00471173e-01] [6.72442730e-01 2.49387534e-01 9.00471173e-01] [3.27557270e-01 2.49387534e-01 5.99528827e-01] [1.72442730e-01 7.49387534e-01 9.00471173e-01] [8.27557270e-01 7.49387534e-01 5.99528827e-01] [1.00000000e+00 3.09853667e-02 2.50000000e-01] [5.00000000e-01 5.30985367e-01 2.50000000e-01] [4.01988897e-15 9.69014633e-01 7.50000000e-01] [5.00000000e-01 4.69014633e-01 7.50000000e-01] [6.95088713e-01 3.53116172e-02 4.02587389e-01] [3.04911287e-01 3.53116172e-02 9.74126106e-02] [1.95088713e-01 5.35311617e-01 4.02587389e-01] [8.04911287e-01 5.35311617e-01 9.74126106e-02] [3.04911287e-01 9.64688383e-01 5.97412611e-01] [6.95088713e-01 9.64688383e-01 9.02587389e-01] [8.04911287e-01 4.64688383e-01 5.97412611e-01] [1.95088713e-01 4.64688383e-01 9.02587389e-01]] cellpar = Cell([[12.814596445445666, -7.046806412192664e-17, -2.9450409243253155], [-3.528678245208806e-17, 6.013291288167147, -6.882898775107306e-17], [-10.589198796371763, -5.945944423169421e-17, 8.56378234003187]]) forces = [[-2.78363631e-47 4.74365041e-30 -5.42964976e-47] [-1.18114332e-29 4.74365041e-30 1.50552975e-30] [ 2.02178683e-29 4.74365041e-30 -4.64645530e-30] [ 1.51634012e-29 -1.30450386e-29 -3.48484147e-30] [-1.97686675e-09 7.11249879e-10 -1.35273789e-09] [ 1.97686675e-09 7.11249879e-10 1.35273789e-09] [-1.97686675e-09 7.11249879e-10 -1.35273789e-09] [ 1.97686675e-09 7.11249879e-10 1.35273789e-09] [ 1.97686675e-09 -7.11249879e-10 1.35273789e-09] [-1.97686675e-09 -7.11249879e-10 -1.35273789e-09] [ 1.97686675e-09 -7.11249879e-10 1.35273789e-09] [-1.97686675e-09 -7.11249879e-10 -1.35273789e-09] [-2.89407983e-27 4.93185942e-10 -5.64507647e-27] [-2.88397090e-27 4.93185942e-10 -5.64739970e-27] [ 2.89407983e-27 -4.93185942e-10 5.64507647e-27] [ 2.89407983e-27 -4.93185942e-10 5.64507647e-27] [ 6.95820625e-09 2.50361016e-09 1.09101276e-08] [-6.95820625e-09 2.50361016e-09 -1.09101276e-08] [ 6.95820625e-09 2.50361016e-09 1.09101276e-08] [-6.95820625e-09 2.50361016e-09 -1.09101276e-08] [-6.95820625e-09 -2.50361016e-09 -1.09101276e-08] [ 6.95820625e-09 -2.50361016e-09 1.09101276e-08] [-6.95820625e-09 -2.50361016e-09 -1.09101276e-08] [ 6.95820625e-09 -2.50361016e-09 1.09101276e-08] [ 8.57788514e-09 -1.18001725e-09 5.64980902e-09] [-8.57788514e-09 -1.18001725e-09 -5.64980902e-09] [ 8.57788514e-09 -1.18001725e-09 5.64980902e-09] [-8.57788514e-09 -1.18001725e-09 -5.64980902e-09] [-8.57788514e-09 1.18001725e-09 -5.64980902e-09] [ 8.57788514e-09 1.18001725e-09 5.64980902e-09] [-8.57788514e-09 1.18001725e-09 -5.64980902e-09] [ 8.57788514e-09 1.18001725e-09 5.64980902e-09] [-7.65553225e-09 1.67773191e-09 -7.15023799e-09] [ 7.65553225e-09 1.67773191e-09 7.15023799e-09] [-7.65553225e-09 1.67773191e-09 -7.15023799e-09] [ 7.65553225e-09 1.67773191e-09 7.15023799e-09] [ 7.65553225e-09 -1.67773191e-09 7.15023799e-09] [-7.65553225e-09 -1.67773191e-09 -7.15023799e-09] [ 7.65553225e-09 -1.67773191e-09 7.15023799e-09] [-7.65553225e-09 -1.67773191e-09 -7.15023799e-09] [ 7.69272229e-09 -5.72767179e-10 -1.49127616e-09] [-7.69272229e-09 -5.72767179e-10 1.49127616e-09] [ 7.69272229e-09 -5.72767179e-10 -1.49127616e-09] [-7.69272229e-09 -5.72767179e-10 1.49127616e-09] [-7.69272229e-09 5.72767179e-10 1.49127616e-09] [ 7.69272229e-09 5.72767179e-10 -1.49127616e-09] [-7.69272229e-09 5.72767179e-10 1.49127616e-09] [ 7.69272229e-09 5.72767179e-10 -1.49127616e-09] [ 1.43050015e-26 -2.49286985e-09 2.86080863e-26] [ 1.44667445e-26 -2.49286985e-09 2.85709146e-26] [-1.43050015e-26 2.49286985e-09 -2.86080863e-26] [-1.44386560e-26 2.49286985e-09 -2.84999961e-26] [ 1.39642734e-10 -5.71863822e-10 -3.09008133e-09] [-1.39642734e-10 -5.71863822e-10 3.09008133e-09] [ 1.39642734e-10 -5.71863822e-10 -3.09008133e-09] [-1.39642734e-10 -5.71863822e-10 3.09008133e-09] [-1.39642734e-10 5.71863822e-10 3.09008133e-09] [ 1.39642734e-10 5.71863822e-10 -3.09008133e-09] [-1.39642734e-10 5.71863822e-10 3.09008133e-09] [ 1.39642734e-10 5.71863822e-10 -3.09008133e-09]] stress = [-7.96287520e-11 -1.60784448e-10 2.27375848e-11 -6.55430612e-29 -2.95497758e-11 -2.08362826e-28] energy per atom = -16.337241518446554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_mC60_15_cf_e4f_ef, while relaxed is AB3C_mC60_15_af_e4f_ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.