element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A12BC27D4_hP44_147_2g_a_bd4g_2d Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3078', '1.1894277', '0.75063759', '0.1412309', '0.55331834', '0.63274806', '0.085688031', '0.134954', '0.050128126', '0.25691091', '0.35291777', '0.30191187', '0.45698733', '0.00062729633', '0.81999276', '0.044896643', '0.24091541', '0.10387503', '0.4917248', '0.23807154', '0.25489954', '0.42058405', '0.50800704'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[9.1431197e-01 5.4706003e-01 1.3495400e-01] [7.4308909e-01 7.9321722e-01 3.5291777e-01] [0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 5.0000000e-01] [3.3333333e-01 6.6666667e-01 7.5063759e-01] [5.4301267e-01 8.4492454e-01 6.2729633e-04] [9.5510336e-01 7.7509612e-01 2.4091541e-01] [5.0827520e-01 6.1215023e-01 2.3807154e-01] [5.7941595e-01 8.3431549e-01 5.0800704e-01] [3.3333333e-01 6.6666667e-01 1.4123090e-01] [3.3333333e-01 6.6666667e-01 5.5331834e-01]] spacegroup = 147 cell = [[7.3078, 0, 0], [-3.6539, 6.3287404457759, 0], [0, 0, 8.6921]] ========================================= Step Time Energy fmax BFGS: 0 13:39:42 -496.081809 32.1681 BFGS: 1 13:39:43 -509.888276 15.3888 BFGS: 2 13:39:43 -517.566887 13.6153 BFGS: 3 13:39:44 -522.934587 9.9459 BFGS: 4 13:39:44 -526.671692 9.8022 BFGS: 5 13:39:44 -529.958530 9.6612 BFGS: 6 13:39:45 -533.007205 9.5141 BFGS: 7 13:39:45 -535.853288 9.3692 BFGS: 8 13:39:46 -538.483651 9.2245 BFGS: 9 13:39:46 -540.892857 9.0773 BFGS: 10 13:39:47 -543.108763 8.9363 BFGS: 11 13:39:47 -545.184745 8.8024 BFGS: 12 13:39:48 -547.158928 8.6773 BFGS: 13 13:39:48 -549.065462 8.5622 BFGS: 14 13:39:49 -550.927632 8.4660 BFGS: 15 13:39:49 -552.753867 8.3820 BFGS: 16 13:39:50 -554.553777 8.3003 BFGS: 17 13:39:50 -556.332700 8.2232 BFGS: 18 13:39:51 -558.093350 8.1461 BFGS: 19 13:39:51 -559.839309 8.0765 BFGS: 20 13:39:52 -561.570138 8.0054 BFGS: 21 13:39:52 -563.289183 7.9432 BFGS: 22 13:39:53 -564.994918 7.8765 BFGS: 23 13:39:53 -566.688607 7.8166 BFGS: 24 13:39:53 -568.369672 7.7579 BFGS: 25 13:39:54 -570.037096 7.6984 BFGS: 26 13:39:54 -571.689443 7.6364 BFGS: 27 13:39:55 -573.327862 7.5758 BFGS: 28 13:39:55 -574.950299 7.5106 BFGS: 29 13:39:55 -576.560012 7.4450 BFGS: 30 13:39:56 -578.160123 7.3741 BFGS: 31 13:39:56 -579.752193 7.3033 BFGS: 32 13:39:56 -581.340036 7.2280 BFGS: 33 13:39:56 -582.927949 7.1541 BFGS: 34 13:39:57 -584.521003 7.0772 BFGS: 35 13:39:58 -586.120561 6.9985 BFGS: 36 13:39:58 -587.725222 6.9195 BFGS: 37 13:39:59 -589.343513 6.8385 BFGS: 38 13:39:59 -590.998976 6.7574 BFGS: 39 13:39:59 -592.716674 6.6774 BFGS: 40 13:40:00 -594.539689 6.5976 BFGS: 41 13:40:00 -596.529599 6.5316 BFGS: 42 13:40:01 -598.787128 6.4843 BFGS: 43 13:40:01 -601.439447 6.7771 BFGS: 44 13:40:01 -604.625763 7.7250 BFGS: 45 13:40:01 -608.252948 8.9070 BFGS: 46 13:40:01 -612.373774 10.0401 BFGS: 47 13:40:01 -615.275324 11.9184 BFGS: 48 13:40:02 -620.283097 11.7853 BFGS: 49 13:40:02 -625.358616 11.4898 BFGS: 50 13:40:03 -630.090407 11.5615 BFGS: 51 13:40:03 -632.883935 10.9514 BFGS: 52 13:40:03 -635.218537 10.5925 BFGS: 53 13:40:04 -637.332452 10.3288 BFGS: 54 13:40:04 -639.364894 10.1380 BFGS: 55 13:40:04 -641.348695 10.0948 BFGS: 56 13:40:05 -643.294716 10.0261 BFGS: 57 13:40:05 -645.231331 9.9534 BFGS: 58 13:40:05 -647.156234 9.8736 BFGS: 59 13:40:06 -649.084427 9.7961 BFGS: 60 13:40:06 -651.011567 9.7023 BFGS: 61 13:40:07 -652.939487 9.6102 BFGS: 62 13:40:08 -654.865097 9.5107 BFGS: 63 13:40:08 -656.787254 9.4061 BFGS: 64 13:40:08 -658.709465 9.2970 BFGS: 65 13:40:08 -660.625925 9.1816 BFGS: 66 13:40:08 -662.532583 9.0686 BFGS: 67 13:40:08 -664.431730 8.9514 BFGS: 68 13:40:08 -666.320635 8.9236 BFGS: 69 13:40:08 -668.201806 8.9547 BFGS: 70 13:40:08 -670.075944 8.9919 BFGS: 71 13:40:08 -671.941722 9.0205 BFGS: 72 13:40:09 -673.804411 9.0590 BFGS: 73 13:40:09 -675.661939 9.0926 BFGS: 74 13:40:09 -677.520333 9.1312 BFGS: 75 13:40:09 -679.377557 9.1662 BFGS: 76 13:40:09 -681.243761 9.2068 BFGS: 77 13:40:09 -683.113162 9.2523 BFGS: 78 13:40:09 -684.995860 9.2873 BFGS: 79 13:40:09 -686.880872 9.3346 BFGS: 80 13:40:09 -688.769129 9.3607 BFGS: 81 13:40:09 -690.657448 9.4076 BFGS: 82 13:40:09 -692.548108 9.4427 BFGS: 83 13:40:09 -694.440069 9.4989 BFGS: 84 13:40:10 -696.331306 9.5624 BFGS: 85 13:40:10 -698.160993 9.6362 BFGS: 86 13:40:10 -700.461681 9.6946 BFGS: 87 13:40:10 -702.778748 9.9286 BFGS: 88 13:40:10 -704.298795 10.1591 BFGS: 89 13:40:10 -705.906392 10.0847 BFGS: 90 13:40:11 -707.514160 10.1977 BFGS: 91 13:40:11 -709.132218 10.1629 BFGS: 92 13:40:11 -710.755798 10.2237 BFGS: 93 13:40:12 -712.395876 10.2383 BFGS: 94 13:40:12 -714.048515 10.2643 BFGS: 95 13:40:13 -715.722850 10.2993 BFGS: 96 13:40:13 -717.415091 10.3338 BFGS: 97 13:40:13 -719.128911 10.3730 BFGS: 98 13:40:14 -720.861358 10.4117 BFGS: 99 13:40:14 -722.617015 10.4618 BFGS: 100 13:40:15 -724.394646 10.5106 BFGS: 101 13:40:15 -726.197057 10.5797 BFGS: 102 13:40:15 -728.025092 10.6303 BFGS: 103 13:40:16 -729.829544 10.7065 BFGS: 104 13:40:16 -731.555034 10.7653 BFGS: 105 13:40:17 -733.197893 10.8287 BFGS: 106 13:40:17 -734.761180 10.8767 BFGS: 107 13:40:17 -736.251414 10.9233 BFGS: 108 13:40:18 -737.675911 10.9540 BFGS: 109 13:40:18 -739.040190 10.9853 BFGS: 110 13:40:19 -740.353166 11.0004 BFGS: 111 13:40:19 -741.617849 11.0244 BFGS: 112 13:40:19 -742.843223 11.0313 BFGS: 113 13:40:20 -744.029505 11.0533 BFGS: 114 13:40:20 -745.186774 11.0513 BFGS: 115 13:40:21 -746.311081 11.0842 BFGS: 116 13:40:22 -747.413791 11.0823 BFGS: 117 13:40:22 -748.489493 11.1068 BFGS: 118 13:40:23 -749.545358 11.1174 BFGS: 119 13:40:23 -750.580133 11.1414 BFGS: 120 13:40:24 -751.598580 11.1598 BFGS: 121 13:40:24 -752.601190 11.1992 BFGS: 122 13:40:25 -753.590311 11.3456 BFGS: 123 13:40:25 -754.567393 11.4656 BFGS: 124 13:40:26 -755.533885 11.6069 BFGS: 125 13:40:26 -756.491067 11.7254 BFGS: 126 13:40:27 -757.439937 11.8577 BFGS: 127 13:40:27 -758.382324 11.9763 BFGS: 128 13:40:28 -759.318339 12.1042 BFGS: 129 13:40:28 -760.251313 12.2204 BFGS: 130 13:40:28 -761.179141 12.3419 BFGS: 131 13:40:28 -762.105953 12.4595 BFGS: 132 13:40:28 -763.029134 12.5773 BFGS: 133 13:40:29 -763.952933 12.6942 BFGS: 134 13:40:29 -764.874422 12.8133 BFGS: 135 13:40:29 -765.796763 12.9298 BFGS: 136 13:40:30 -766.719224 13.0463 BFGS: 137 13:40:30 -767.641579 13.1629 BFGS: 138 13:40:30 -768.561110 13.2879 BFGS: 139 13:40:31 -769.477732 13.4162 BFGS: 140 13:40:32 -770.389151 13.5588 BFGS: 141 13:40:32 -771.297945 13.7188 BFGS: 142 13:40:33 -772.198813 13.8816 BFGS: 143 13:40:33 -773.101281 14.0899 BFGS: 144 13:40:33 -773.998753 14.2717 BFGS: 145 13:40:34 -774.914389 14.5418 BFGS: 146 13:40:34 -775.832577 14.7245 BFGS: 147 13:40:35 -776.778054 15.0315 BFGS: 148 13:40:35 -777.732146 15.3502 BFGS: 149 13:40:35 -778.715757 15.6477 BFGS: 150 13:40:36 -779.713680 16.0445 BFGS: 151 13:40:36 -780.745250 16.3154 BFGS: 152 13:40:36 -781.804002 16.7638 BFGS: 153 13:40:36 -782.905111 16.9721 BFGS: 154 13:40:37 -784.049399 17.4945 BFGS: 155 13:40:37 -785.250287 17.6095 BFGS: 156 13:40:38 -786.498645 18.1273 BFGS: 157 13:40:39 -787.806105 18.2474 BFGS: 158 13:40:39 -789.159974 18.5986 BFGS: 159 13:40:40 -790.564009 18.7758 BFGS: 160 13:40:40 -792.007839 18.9794 BFGS: 161 13:40:41 -793.488556 19.1416 BFGS: 162 13:40:41 -794.999906 19.2314 BFGS: 163 13:40:42 -796.532430 19.3706 BFGS: 164 13:40:42 -798.089757 19.3811 BFGS: 165 13:40:42 -799.654725 19.5185 BFGS: 166 13:40:43 -801.241719 19.4933 BFGS: 167 13:40:43 -802.831702 19.6521 BFGS: 168 13:40:43 -804.452952 19.6272 BFGS: 169 13:40:44 -806.075813 19.8296 BFGS: 170 13:40:44 -807.746844 19.8410 BFGS: 171 13:40:45 -809.418713 20.0731 BFGS: 172 13:40:45 -811.153596 20.1569 BFGS: 173 13:40:45 -812.890925 20.4012 BFGS: 174 13:40:46 -814.693880 20.6008 BFGS: 175 13:40:46 -816.499274 20.8231 BFGS: 176 13:40:46 -818.347261 21.1789 BFGS: 177 13:40:46 -820.224038 21.4313 BFGS: 178 13:40:46 -822.126113 21.9166 BFGS: 179 13:40:46 -824.093729 22.2783 BFGS: 180 13:40:46 -826.132789 22.9432 BFGS: 181 13:40:46 -828.375546 23.3783 BFGS: 182 13:40:46 -830.824153 24.0956 BFGS: 183 13:40:46 -833.645645 24.3977 BFGS: 184 13:40:46 -836.286020 24.8427 BFGS: 185 13:40:46 -838.753181 24.8754 BFGS: 186 13:40:47 -841.207305 24.7917 BFGS: 187 13:40:47 -843.581529 24.6300 BFGS: 188 13:40:47 -846.026977 24.1160 BFGS: 189 13:40:47 -848.421028 23.7256 BFGS: 190 13:40:47 -850.950081 22.8987 BFGS: 191 13:40:47 -853.366747 22.2605 BFGS: 192 13:40:47 -855.937480 21.2470 BFGS: 193 13:40:47 -858.408700 20.3155 BFGS: 194 13:40:47 -860.964096 19.1831 BFGS: 195 13:40:47 -863.497469 18.0123 BFGS: 196 13:40:47 -866.060744 16.7343 BFGS: 197 13:40:47 -868.653593 15.3664 BFGS: 198 13:40:47 -871.241286 13.9169 BFGS: 199 13:40:48 -873.891792 12.2621 BFGS: 200 13:40:48 -876.352191 10.4140 BFGS: 201 13:40:48 -877.611294 10.0525 BFGS: 202 13:40:48 -878.747983 11.7478 BFGS: 203 13:40:48 -879.988684 12.4582 BFGS: 204 13:40:48 -881.481464 12.3240 BFGS: 205 13:40:48 -883.173867 11.9803 BFGS: 206 13:40:48 -884.854411 11.4192 BFGS: 207 13:40:48 -886.584810 10.4715 BFGS: 208 13:40:48 -888.219463 9.2984 BFGS: 209 13:40:48 -889.839920 8.0734 BFGS: 210 13:40:48 -891.406563 8.4625 BFGS: 211 13:40:48 -892.846015 8.7775 BFGS: 212 13:40:48 -894.185719 9.0942 BFGS: 213 13:40:48 -895.451923 9.2711 BFGS: 214 13:40:48 -896.677020 9.3329 BFGS: 215 13:40:48 -897.879837 9.2941 BFGS: 216 13:40:48 -899.074200 9.1555 BFGS: 217 13:40:48 -900.256610 9.0430 BFGS: 218 13:40:49 -901.423847 9.3297 BFGS: 219 13:40:49 -902.553983 9.6990 BFGS: 220 13:40:49 -903.650933 10.0707 BFGS: 221 13:40:49 -904.721860 10.5000 BFGS: 222 13:40:49 -905.850323 10.8232 BFGS: 223 13:40:49 -907.066815 11.5267 BFGS: 224 13:40:49 -908.570969 12.4045 BFGS: 225 13:40:49 -910.161621 13.5308 BFGS: 226 13:40:50 -912.250523 14.5172 BFGS: 227 13:40:50 -914.362395 15.8469 BFGS: 228 13:40:50 -916.770380 16.6307 BFGS: 229 13:40:51 -919.067838 16.5043 BFGS: 230 13:40:51 -921.478650 15.2677 BFGS: 231 13:40:51 -924.180406 16.0922 BFGS: 232 13:40:52 -927.702007 16.4777 BFGS: 233 13:40:52 -931.380654 16.7203 BFGS: 234 13:40:52 -935.489660 16.6792 BFGS: 235 13:40:53 -939.127955 16.6954 BFGS: 236 13:40:53 -943.150637 17.0009 BFGS: 237 13:40:54 -946.843824 17.1236 BFGS: 238 13:40:54 -950.329891 17.6719 BFGS: 239 13:40:55 -953.680963 17.9241 BFGS: 240 13:40:55 -956.843648 18.2139 BFGS: 241 13:40:55 -959.939596 18.0008 BFGS: 242 13:40:55 -962.962151 17.2829 BFGS: 243 13:40:56 -965.840415 15.5592 BFGS: 244 13:40:56 -968.664179 11.6250 BFGS: 245 13:40:56 -970.463712 8.7736 BFGS: 246 13:40:56 -971.785768 8.5807 BFGS: 247 13:40:56 -973.043037 8.0706 BFGS: 248 13:40:56 -974.101278 7.4072 BFGS: 249 13:40:56 -975.088580 6.7980 BFGS: 250 13:40:56 -976.014931 6.4278 BFGS: 251 13:40:56 -976.858190 6.4380 BFGS: 252 13:40:56 -977.703591 6.8581 BFGS: 253 13:40:56 -978.580185 7.5819 BFGS: 254 13:40:56 -979.524137 8.5124 BFGS: 255 13:40:56 -980.419318 9.2003 BFGS: 256 13:40:56 -981.165577 9.1507 BFGS: 257 13:40:56 -981.905883 8.5732 BFGS: 258 13:40:56 -982.736113 8.3140 BFGS: 259 13:40:56 -983.535455 8.2902 BFGS: 260 13:40:57 -984.143140 8.3087 BFGS: 261 13:40:57 -984.665965 8.5146 BFGS: 262 13:40:57 -985.100642 8.8767 BFGS: 263 13:40:57 -985.492719 9.3094 BFGS: 264 13:40:57 -985.836794 9.8795 BFGS: 265 13:40:57 -986.158253 10.5178 BFGS: 266 13:40:57 -986.485213 11.1826 BFGS: 267 13:40:57 -986.796376 11.7783 BFGS: 268 13:40:57 -987.106385 12.3953 BFGS: 269 13:40:57 -987.412337 12.8685 BFGS: 270 13:40:57 -987.712338 13.3341 BFGS: 271 13:40:57 -988.007963 13.6202 BFGS: 272 13:40:57 -988.306200 13.9163 BFGS: 273 13:40:57 -988.605630 14.0455 BFGS: 274 13:40:57 -988.910530 14.2025 BFGS: 275 13:40:57 -989.213014 14.1964 BFGS: 276 13:40:57 -989.517913 14.2430 BFGS: 277 13:40:58 -989.811526 14.1158 BFGS: 278 13:40:58 -990.103212 14.1081 BFGS: 279 13:40:58 -990.376073 13.8949 BFGS: 280 13:40:58 -990.656333 13.8965 BFGS: 281 13:40:58 -990.922004 13.6658 BFGS: 282 13:40:58 -991.203950 13.6473 BFGS: 283 13:40:58 -991.469432 13.4563 BFGS: 284 13:40:58 -991.736061 13.3794 BFGS: 285 13:40:58 -991.987003 13.2221 BFGS: 286 13:40:58 -992.230339 13.1201 BFGS: 287 13:40:58 -992.461354 12.9930 BFGS: 288 13:40:58 -992.684430 12.8879 BFGS: 289 13:40:58 -992.898190 12.7743 BFGS: 290 13:40:58 -993.105814 12.6779 BFGS: 291 13:40:58 -993.307270 12.5783 BFGS: 292 13:40:58 -993.505805 12.4826 BFGS: 293 13:40:58 -993.701495 12.3995 BFGS: 294 13:40:59 -993.897677 12.3200 BFGS: 295 13:40:59 -994.094526 12.2489 BFGS: 296 13:40:59 -994.297991 12.1821 BFGS: 297 13:40:59 -994.507909 12.1165 BFGS: 298 13:40:59 -994.731993 12.0717 BFGS: 299 13:40:59 -994.964232 12.0676 BFGS: 300 13:40:59 -995.237753 12.8163 BFGS: 301 13:40:59 -995.536390 12.9297 BFGS: 302 13:40:59 -995.900141 14.1498 BFGS: 303 13:40:59 -996.336735 14.0564 BFGS: 304 13:40:59 -996.655848 13.7195 BFGS: 305 13:40:59 -996.992321 13.7461 BFGS: 306 13:40:59 -997.154420 13.9513 BFGS: 307 13:40:59 -997.374965 13.9170 BFGS: 308 13:40:59 -997.541435 13.7341 BFGS: 309 13:40:59 -997.675258 13.6413 BFGS: 310 13:41:00 -997.799630 13.5093 BFGS: 311 13:41:00 -997.916516 13.4223 BFGS: 312 13:41:00 -998.032568 13.3316 BFGS: 313 13:41:00 -998.145148 13.4617 BFGS: 314 13:41:00 -998.255590 13.5904 BFGS: 315 13:41:00 -998.358032 13.7095 BFGS: 316 13:41:00 -998.452854 13.8274 BFGS: 317 13:41:00 -998.540074 13.9407 BFGS: 318 13:41:00 -998.621184 14.0496 BFGS: 319 13:41:00 -998.696754 14.1617 BFGS: 320 13:41:00 -998.770062 14.2715 BFGS: 321 13:41:01 -998.841004 14.3874 BFGS: 322 13:41:01 -998.911545 14.5052 BFGS: 323 13:41:01 -998.981510 14.6280 BFGS: 324 13:41:01 -999.051869 14.7577 BFGS: 325 13:41:01 -999.120646 14.9012 BFGS: 326 13:41:01 -999.188226 15.0698 BFGS: 327 13:41:01 -999.234330 15.2147 BFGS: 328 13:41:01 -999.259334 15.1959 BFGS: 329 13:41:01 -999.279678 15.1393 BFGS: 330 13:41:01 -999.290074 15.0048 BFGS: 331 13:41:01 -999.299420 14.8895 BFGS: 332 13:41:01 -999.311186 14.7609 BFGS: 333 13:41:01 -999.321729 14.6804 BFGS: 334 13:41:01 -999.331350 14.6579 BFGS: 335 13:41:01 -999.335902 14.6883 BFGS: 336 13:41:01 -999.338117 14.7216 BFGS: 337 13:41:02 -999.339292 14.7427 BFGS: 338 13:41:02 -999.339809 14.7488 BFGS: 339 13:41:02 -999.340093 14.7469 BFGS: 340 13:41:02 -999.340183 14.7449 BFGS: 341 13:41:02 -999.340256 14.7398 BFGS: 342 13:41:02 -999.340273 14.7407 BFGS: 343 13:41:02 -999.340300 14.7443 BFGS: 344 13:41:02 -999.340320 14.7479 BFGS: 345 13:41:02 -999.340375 14.7565 BFGS: 346 13:41:02 -999.340457 14.7639 BFGS: 347 13:41:02 -999.340743 14.7794 BFGS: 348 13:41:02 -999.341325 14.7958 BFGS: 349 13:41:02 -999.343002 14.8202 BFGS: 350 13:41:02 -999.346854 14.8466 BFGS: 351 13:41:02 -999.357086 14.8755 BFGS: 352 13:41:02 -999.380975 14.8962 BFGS: 353 13:41:02 -999.446281 14.8901 BFGS: 354 13:41:02 -999.603605 14.8305 BFGS: 355 13:41:03 -1000.011598 14.6086 BFGS: 356 13:41:03 -1000.992263 14.1083 BFGS: 357 13:41:03 -1002.761955 13.8770 BFGS: 358 13:41:03 -1005.010826 14.0548 BFGS: 359 13:41:03 -1007.764355 14.1468 BFGS: 360 13:41:03 -1010.847188 14.1932 BFGS: 361 13:41:03 -1014.436674 14.1118 BFGS: 362 13:41:03 -1018.317623 13.7280 BFGS: 363 13:41:03 -1021.723192 12.9721 BFGS: 364 13:41:03 -1024.452313 11.7772 BFGS: 365 13:41:03 -1025.724704 11.3356 BFGS: 366 13:41:03 -1028.540667 8.5920 BFGS: 367 13:41:03 -1029.535036 8.0265 BFGS: 368 13:41:03 -1030.408585 7.3788 BFGS: 369 13:41:03 -1031.242082 6.7345 BFGS: 370 13:41:03 -1031.924559 6.1548 BFGS: 371 13:41:03 -1032.639145 5.5296 BFGS: 372 13:41:04 -1033.227296 4.9487 BFGS: 373 13:41:04 -1033.841159 4.3214 BFGS: 374 13:41:04 -1034.355449 3.6981 BFGS: 375 13:41:04 -1034.889728 2.9910 BFGS: 376 13:41:04 -1035.281817 2.1888 BFGS: 377 13:41:04 -1035.466199 1.7438 BFGS: 378 13:41:04 -1035.509884 1.2686 BFGS: 379 13:41:04 -1035.546763 1.0728 BFGS: 380 13:41:04 -1035.552766 1.0484 BFGS: 381 13:41:04 -1035.556259 1.0140 BFGS: 382 13:41:04 -1035.557468 1.0022 BFGS: 383 13:41:04 -1035.557843 1.0015 BFGS: 384 13:41:04 -1035.558172 0.9918 BFGS: 385 13:41:04 -1035.558452 0.9943 BFGS: 386 13:41:05 -1035.558661 0.9877 BFGS: 387 13:41:05 -1035.559230 0.9795 BFGS: 388 13:41:05 -1035.560353 0.9782 BFGS: 389 13:41:05 -1035.563122 0.9717 BFGS: 390 13:41:05 -1035.567314 0.9743 BFGS: 391 13:41:05 -1035.571971 0.9922 BFGS: 392 13:41:05 -1035.577041 1.0151 BFGS: 393 13:41:05 -1035.582395 1.0410 BFGS: 394 13:41:05 -1035.587932 1.0691 BFGS: 395 13:41:05 -1035.593565 1.0988 BFGS: 396 13:41:05 -1035.599218 1.1299 BFGS: 397 13:41:05 -1035.604819 1.1620 BFGS: 398 13:41:05 -1035.610307 1.1950 BFGS: 399 13:41:05 -1035.615627 1.2287 BFGS: 400 13:41:05 -1035.620730 1.2628 BFGS: 401 13:41:05 -1035.625580 1.2970 BFGS: 402 13:41:05 -1035.630150 1.3312 BFGS: 403 13:41:06 -1035.634425 1.3649 BFGS: 404 13:41:06 -1035.638403 1.3978 BFGS: 405 13:41:06 -1035.642098 1.4283 BFGS: 406 13:41:06 -1035.645523 1.4594 BFGS: 407 13:41:06 -1035.648693 1.4877 BFGS: 408 13:41:06 -1035.651633 1.5139 BFGS: 409 13:41:06 -1035.654370 1.5376 BFGS: 410 13:41:06 -1035.656924 1.5589 BFGS: 411 13:41:06 -1035.659317 1.5776 BFGS: 412 13:41:06 -1035.661562 1.5939 BFGS: 413 13:41:06 -1035.663675 1.6079 BFGS: 414 13:41:06 -1035.665664 1.6195 BFGS: 415 13:41:06 -1035.667540 1.6289 BFGS: 416 13:41:06 -1035.669307 1.6361 BFGS: 417 13:41:06 -1035.670970 1.6413 BFGS: 418 13:41:06 -1035.672532 1.6443 BFGS: 419 13:41:06 -1035.673993 1.6453 BFGS: 420 13:41:06 -1035.675353 1.6443 BFGS: 421 13:41:07 -1035.676610 1.6413 BFGS: 422 13:41:07 -1035.677760 1.6362 BFGS: 423 13:41:07 -1035.678799 1.6291 BFGS: 424 13:41:07 -1035.679719 1.6198 BFGS: 425 13:41:07 -1035.680514 1.6082 BFGS: 426 13:41:07 -1035.681173 1.5941 BFGS: 427 13:41:07 -1035.681682 1.5771 BFGS: 428 13:41:07 -1035.681962 1.5631 BFGS: 429 13:41:07 -1035.682097 1.5518 BFGS: 430 13:41:08 -1035.682161 1.5470 BFGS: 431 13:41:08 -1035.682215 1.5426 BFGS: 432 13:41:08 -1035.682232 1.5430 BFGS: 433 13:41:09 -1035.682246 1.5449 BFGS: 434 13:41:09 -1035.682250 1.5458 BFGS: 435 13:41:10 -1035.682254 1.5473 BFGS: 436 13:41:10 -1035.682255 1.5474 BFGS: 437 13:41:10 -1035.682260 1.5473 BFGS: 438 13:41:11 -1035.682266 1.5466 BFGS: 439 13:41:11 -1035.682282 1.5449 BFGS: 440 13:41:11 -1035.682320 1.5419 BFGS: 441 13:41:11 -1035.682417 1.5364 BFGS: 442 13:41:12 -1035.682668 1.5260 BFGS: 443 13:41:12 -1035.683322 1.5063 BFGS: 444 13:41:13 -1035.684926 1.4698 BFGS: 445 13:41:14 -1035.687504 1.4271 BFGS: 446 13:41:14 -1035.691317 1.3779 BFGS: 447 13:41:15 -1035.696452 1.3223 BFGS: 448 13:41:15 -1035.702931 1.2604 BFGS: 449 13:41:15 -1035.710767 1.2170 BFGS: 450 13:41:16 -1035.719974 1.2212 BFGS: 451 13:41:16 -1035.730559 1.2136 BFGS: 452 13:41:17 -1035.742512 1.1926 BFGS: 453 13:41:17 -1035.755779 1.1561 BFGS: 454 13:41:17 -1035.770236 1.1011 BFGS: 455 13:41:17 -1035.785638 1.0237 BFGS: 456 13:41:18 -1035.801542 0.9173 BFGS: 457 13:41:18 -1035.817134 0.7709 BFGS: 458 13:41:18 -1035.830737 0.5589 BFGS: 459 13:41:19 -1035.836852 0.3665 BFGS: 460 13:41:19 -1035.837488 0.3544 BFGS: 461 13:41:19 -1035.838363 0.3339 BFGS: 462 13:41:20 -1035.838471 0.3286 BFGS: 463 13:41:20 -1035.838564 0.3220 BFGS: 464 13:41:20 -1035.838597 0.3199 BFGS: 465 13:41:21 -1035.838771 0.3247 BFGS: 466 13:41:21 -1035.839162 0.3330 BFGS: 467 13:41:22 -1035.840169 0.3689 BFGS: 468 13:41:22 -1035.842240 0.4048 BFGS: 469 13:41:22 -1035.848753 0.4919 BFGS: 470 13:41:22 -1035.856148 0.5349 BFGS: 471 13:41:22 -1035.862927 0.5400 BFGS: 472 13:41:23 -1035.869533 0.5260 BFGS: 473 13:41:23 -1035.875972 0.4998 BFGS: 474 13:41:23 -1035.882168 0.4671 BFGS: 475 13:41:23 -1035.888058 0.4253 BFGS: 476 13:41:23 -1035.893434 0.3804 BFGS: 477 13:41:23 -1035.898303 0.3316 BFGS: 478 13:41:23 -1035.902597 0.2807 BFGS: 479 13:41:23 -1035.906166 0.2303 BFGS: 480 13:41:23 -1035.909123 0.1783 BFGS: 481 13:41:23 -1035.911368 0.1255 BFGS: 482 13:41:23 -1035.912930 0.0770 BFGS: 483 13:41:23 -1035.913785 0.0275 BFGS: 484 13:41:23 -1035.913960 0.0080 BFGS: 485 13:41:23 -1035.913964 0.0056 BFGS: 486 13:41:23 -1035.913966 0.0013 BFGS: 487 13:41:23 -1035.913966 0.0004 BFGS: 488 13:41:23 -1035.913966 0.0001 BFGS: 489 13:41:24 -1035.913966 0.0000 BFGS: 490 13:41:24 -1035.913966 0.0000 BFGS: 491 13:41:24 -1035.913966 0.0000 BFGS: 492 13:41:24 -1035.913966 0.0000 BFGS: 493 13:41:24 -1035.913966 0.0000 BFGS: 494 13:41:24 -1035.913966 0.0000 BFGS: 495 13:41:24 -1035.913966 0.0000 BFGS: 496 13:41:24 -1035.913966 0.0000 Minimization converged after 496 steps. Maximum force component: 4.102344181489503e-09 eV/Angstrom Maximum stress component: 1.5307427602444562e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[8.95015677e-01 5.66927877e-01 1.26599628e-01] [4.33072123e-01 3.28087800e-01 1.26599628e-01] [6.71912200e-01 1.04984323e-01 1.26599628e-01] [1.04984323e-01 4.33072123e-01 8.73400372e-01] [5.66927877e-01 6.71912200e-01 8.73400372e-01] [3.28087800e-01 8.95015677e-01 8.73400372e-01] [6.98641583e-01 6.29098900e-01 3.99356781e-01] [3.70901100e-01 6.95426826e-02 3.99356781e-01] [9.30457317e-01 3.01358417e-01 3.99356781e-01] [3.01358417e-01 3.70901100e-01 6.00643219e-01] [6.29098900e-01 9.30457317e-01 6.00643219e-01] [6.95426826e-02 6.98641583e-01 6.00643219e-01] [5.13681778e-17 1.00000000e+00 0.00000000e+00] [5.13681778e-17 1.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 6.99690486e-01] [6.66666667e-01 3.33333333e-01 3.00309514e-01] [6.17962635e-01 8.16979742e-01 2.50586452e-01] [1.83020258e-01 8.00982893e-01 2.50586452e-01] [1.99017107e-01 3.82037365e-01 2.50586452e-01] [3.82037365e-01 1.83020258e-01 7.49413548e-01] [8.16979742e-01 1.99017107e-01 7.49413548e-01] [8.00982893e-01 6.17962635e-01 7.49413548e-01] [2.75836887e-02 8.82161745e-01 3.39218451e-01] [1.17838255e-01 1.45421944e-01 3.39218451e-01] [8.54578056e-01 9.72416311e-01 3.39218451e-01] [9.72416311e-01 1.17838255e-01 6.60781549e-01] [8.82161745e-01 8.54578056e-01 6.60781549e-01] [1.45421944e-01 2.75836887e-02 6.60781549e-01] [6.46757046e-01 6.77658759e-01 1.26246742e-01] [3.22341241e-01 9.69098286e-01 1.26246742e-01] [3.09017137e-02 3.53242954e-01 1.26246742e-01] [3.53242954e-01 3.22341241e-01 8.73753258e-01] [6.77658759e-01 3.09017137e-02 8.73753258e-01] [9.69098286e-01 6.46757046e-01 8.73753258e-01] [6.31131195e-01 9.90786006e-01 3.62147176e-01] [9.21399438e-03 6.40345190e-01 3.62147176e-01] [3.59654810e-01 3.68868805e-01 3.62147176e-01] [3.68868805e-01 9.21399438e-03 6.37852824e-01] [9.90786006e-01 3.59654810e-01 6.37852824e-01] [6.40345190e-01 6.31131195e-01 6.37852824e-01] [3.33333333e-01 6.66666667e-01 1.14459336e-01] [6.66666667e-01 3.33333333e-01 8.85540664e-01] [3.33333333e-01 6.66666667e-01 3.98374325e-01] [6.66666667e-01 3.33333333e-01 6.01625675e-01]] cellpar = Cell([[5.778761510461961, 0.6533046137616723, 1.746387918548715e-35], [-3.4551591471581666, 4.6779019635909265, 2.2291633422767807e-35], [6.011810100538005e-35, 7.026919160900104e-35, 7.188531099853231]]) forces = [[ 1.73082206e-10 1.12284074e-09 6.68684607e-10] [-1.05894971e-09 -4.11526781e-10 6.68684607e-10] [ 8.85867499e-10 -7.11313956e-10 6.68684607e-10] [-1.73082206e-10 -1.12284074e-09 -6.68684607e-10] [ 1.05894971e-09 4.11526781e-10 -6.68684607e-10] [-8.85867499e-10 7.11313956e-10 -6.68684607e-10] [ 2.68731508e-09 7.53743457e-11 2.26773408e-09] [-1.40893364e-09 2.28959596e-09 2.26773408e-09] [-1.27838144e-09 -2.36497030e-09 2.26773408e-09] [-2.68731508e-09 -7.53743457e-11 -2.26773408e-09] [ 1.40893364e-09 -2.28959596e-09 -2.26773408e-09] [ 1.27838144e-09 2.36497030e-09 -2.26773408e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.04549595e-44 1.22203053e-44 1.25013598e-09] [-1.04549595e-44 -1.22203053e-44 -1.25013598e-09] [-1.06331711e-09 1.51474310e-09 -3.18591156e-09] [-7.80147444e-10 -1.67823118e-09 -3.18591156e-09] [ 1.84346456e-09 1.63488085e-10 -3.18591156e-09] [ 1.06331711e-09 -1.51474310e-09 3.18591156e-09] [ 7.80147444e-10 1.67823118e-09 3.18591156e-09] [-1.84346456e-09 -1.63488085e-10 3.18591156e-09] [ 1.99247786e-10 -1.04163720e-09 -7.03625292e-11] [ 8.02460384e-10 6.93372245e-10 -7.03625292e-11] [-1.00170817e-09 3.48264956e-10 -7.03625292e-11] [-1.99247786e-10 1.04163720e-09 7.03625292e-11] [-8.02460384e-10 -6.93372245e-10 7.03625292e-11] [ 1.00170817e-09 -3.48264956e-10 7.03625292e-11] [-1.13247231e-09 2.62847553e-10 -2.43164187e-10] [ 3.38603495e-10 -1.11217356e-09 -2.43164187e-10] [ 7.93868812e-10 8.49326010e-10 -2.43164187e-10] [ 1.13247231e-09 -2.62847553e-10 2.43164187e-10] [-3.38603495e-10 1.11217356e-09 2.43164187e-10] [-7.93868812e-10 -8.49326010e-10 2.43164187e-10] [ 1.99034907e-10 6.76648884e-10 4.10234418e-09] [-6.85512576e-10 -1.65955156e-10 4.10234418e-09] [ 4.86477669e-10 -5.10693727e-10 4.10234418e-09] [-1.99034907e-10 -6.76648884e-10 -4.10234418e-09] [ 6.85512576e-10 1.65955156e-10 -4.10234418e-09] [-4.86477669e-10 5.10693727e-10 -4.10234418e-09] [-3.45247730e-29 4.67427104e-29 -2.56747105e-09] [ 1.45367465e-29 -1.96811412e-29 2.56747105e-09] [ 7.26837326e-30 -9.84057061e-30 3.03329561e-10] [ 3.40887365e-29 2.51783835e-29 -3.03329561e-10]] stress = [-1.53074276e-10 -1.53074276e-10 -2.60621177e-11 1.10466695e-30 1.49559643e-30 1.18566987e-25] energy per atom = -23.543499235292902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0