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 13:21:48 -496.081809 32.1681 BFGS: 1 13:21:48 -509.888276 15.3888 BFGS: 2 13:21:49 -517.566887 13.6153 BFGS: 3 13:21:49 -522.934587 9.9459 BFGS: 4 13:21:49 -526.671692 9.8022 BFGS: 5 13:21:49 -529.958530 9.6612 BFGS: 6 13:21:49 -533.007205 9.5141 BFGS: 7 13:21:49 -535.853288 9.3692 BFGS: 8 13:21:49 -538.483651 9.2245 BFGS: 9 13:21:49 -540.892857 9.0773 BFGS: 10 13:21:50 -543.108763 8.9363 BFGS: 11 13:21:50 -545.184745 8.8024 BFGS: 12 13:21:50 -547.158928 8.6773 BFGS: 13 13:21:50 -549.065462 8.5622 BFGS: 14 13:21:50 -550.927632 8.4660 BFGS: 15 13:21:50 -552.753867 8.3820 BFGS: 16 13:21:50 -554.553777 8.3003 BFGS: 17 13:21:51 -556.332700 8.2232 BFGS: 18 13:21:51 -558.093350 8.1461 BFGS: 19 13:21:51 -559.839309 8.0765 BFGS: 20 13:21:51 -561.570138 8.0054 BFGS: 21 13:21:52 -563.289183 7.9432 BFGS: 22 13:21:52 -564.994918 7.8765 BFGS: 23 13:21:52 -566.688607 7.8166 BFGS: 24 13:21:52 -568.369672 7.7579 BFGS: 25 13:21:52 -570.037096 7.6984 BFGS: 26 13:21:52 -571.689443 7.6364 BFGS: 27 13:21:52 -573.327862 7.5758 BFGS: 28 13:21:52 -574.950299 7.5106 BFGS: 29 13:21:53 -576.560012 7.4450 BFGS: 30 13:21:53 -578.160123 7.3741 BFGS: 31 13:21:53 -579.752193 7.3033 BFGS: 32 13:21:53 -581.340036 7.2280 BFGS: 33 13:21:54 -582.927949 7.1541 BFGS: 34 13:21:54 -584.521003 7.0772 BFGS: 35 13:21:54 -586.120561 6.9985 BFGS: 36 13:21:54 -587.725222 6.9195 BFGS: 37 13:21:55 -589.343513 6.8385 BFGS: 38 13:21:55 -590.998976 6.7574 BFGS: 39 13:21:55 -592.716674 6.6774 BFGS: 40 13:21:55 -594.539689 6.5976 BFGS: 41 13:21:55 -596.529599 6.5316 BFGS: 42 13:21:56 -598.787128 6.4843 BFGS: 43 13:21:56 -601.439447 6.7771 BFGS: 44 13:21:56 -604.625763 7.7250 BFGS: 45 13:21:56 -608.252948 8.9070 BFGS: 46 13:21:56 -612.373774 10.0401 BFGS: 47 13:21:57 -615.275324 11.9184 BFGS: 48 13:21:57 -620.283097 11.7853 BFGS: 49 13:21:57 -625.358616 11.4898 BFGS: 50 13:21:57 -630.090407 11.5615 BFGS: 51 13:21:57 -632.883935 10.9514 BFGS: 52 13:21:58 -635.218537 10.5925 BFGS: 53 13:21:58 -637.332452 10.3288 BFGS: 54 13:21:58 -639.364894 10.1380 BFGS: 55 13:21:58 -641.348695 10.0948 BFGS: 56 13:21:58 -643.294716 10.0261 BFGS: 57 13:21:58 -645.231331 9.9534 BFGS: 58 13:21:59 -647.156234 9.8736 BFGS: 59 13:21:59 -649.084427 9.7961 BFGS: 60 13:21:59 -651.011567 9.7023 BFGS: 61 13:21:59 -652.939487 9.6102 BFGS: 62 13:22:00 -654.865097 9.5107 BFGS: 63 13:22:00 -656.787254 9.4061 BFGS: 64 13:22:00 -658.709465 9.2970 BFGS: 65 13:22:00 -660.625925 9.1816 BFGS: 66 13:22:01 -662.532583 9.0686 BFGS: 67 13:22:01 -664.431730 8.9514 BFGS: 68 13:22:01 -666.320635 8.9236 BFGS: 69 13:22:02 -668.201806 8.9547 BFGS: 70 13:22:02 -670.075944 8.9919 BFGS: 71 13:22:02 -671.941722 9.0205 BFGS: 72 13:22:03 -673.804411 9.0590 BFGS: 73 13:22:03 -675.661939 9.0926 BFGS: 74 13:22:03 -677.520333 9.1312 BFGS: 75 13:22:04 -679.377557 9.1662 BFGS: 76 13:22:04 -681.243761 9.2068 BFGS: 77 13:22:04 -683.113162 9.2523 BFGS: 78 13:22:05 -684.995860 9.2873 BFGS: 79 13:22:05 -686.880872 9.3346 BFGS: 80 13:22:05 -688.769129 9.3607 BFGS: 81 13:22:06 -690.657448 9.4076 BFGS: 82 13:22:06 -692.548108 9.4427 BFGS: 83 13:22:07 -694.440069 9.4989 BFGS: 84 13:22:07 -696.331306 9.5624 BFGS: 85 13:22:07 -698.160993 9.6362 BFGS: 86 13:22:07 -700.461681 9.6946 BFGS: 87 13:22:08 -702.778748 9.9286 BFGS: 88 13:22:08 -704.298795 10.1591 BFGS: 89 13:22:08 -705.906392 10.0847 BFGS: 90 13:22:09 -707.514160 10.1977 BFGS: 91 13:22:09 -709.132218 10.1629 BFGS: 92 13:22:10 -710.755798 10.2237 BFGS: 93 13:22:10 -712.395877 10.2383 BFGS: 94 13:22:10 -714.048515 10.2643 BFGS: 95 13:22:11 -715.722850 10.2993 BFGS: 96 13:22:11 -717.415091 10.3338 BFGS: 97 13:22:11 -719.128911 10.3730 BFGS: 98 13:22:12 -720.861358 10.4117 BFGS: 99 13:22:12 -722.617015 10.4618 BFGS: 100 13:22:13 -724.394646 10.5106 BFGS: 101 13:22:13 -726.197057 10.5797 BFGS: 102 13:22:13 -728.025093 10.6303 BFGS: 103 13:22:14 -729.829544 10.7065 BFGS: 104 13:22:14 -731.555034 10.7653 BFGS: 105 13:22:15 -733.197893 10.8287 BFGS: 106 13:22:15 -734.761180 10.8767 BFGS: 107 13:22:16 -736.251414 10.9233 BFGS: 108 13:22:16 -737.675911 10.9540 BFGS: 109 13:22:17 -739.040190 10.9853 BFGS: 110 13:22:17 -740.353166 11.0004 BFGS: 111 13:22:17 -741.617849 11.0244 BFGS: 112 13:22:18 -742.843223 11.0313 BFGS: 113 13:22:18 -744.029505 11.0533 BFGS: 114 13:22:19 -745.186774 11.0513 BFGS: 115 13:22:19 -746.311081 11.0842 BFGS: 116 13:22:20 -747.413791 11.0823 BFGS: 117 13:22:21 -748.489492 11.1068 BFGS: 118 13:22:21 -749.545358 11.1174 BFGS: 119 13:22:22 -750.580133 11.1414 BFGS: 120 13:22:22 -751.598580 11.1598 BFGS: 121 13:22:22 -752.601189 11.1992 BFGS: 122 13:22:23 -753.590311 11.3456 BFGS: 123 13:22:23 -754.567392 11.4656 BFGS: 124 13:22:23 -755.533885 11.6069 BFGS: 125 13:22:24 -756.491067 11.7254 BFGS: 126 13:22:24 -757.439937 11.8577 BFGS: 127 13:22:25 -758.382323 11.9763 BFGS: 128 13:22:25 -759.318339 12.1042 BFGS: 129 13:22:26 -760.251313 12.2204 BFGS: 130 13:22:26 -761.179141 12.3419 BFGS: 131 13:22:26 -762.105953 12.4595 BFGS: 132 13:22:27 -763.029134 12.5773 BFGS: 133 13:22:27 -763.952933 12.6942 BFGS: 134 13:22:28 -764.874422 12.8133 BFGS: 135 13:22:28 -765.796763 12.9298 BFGS: 136 13:22:28 -766.719224 13.0463 BFGS: 137 13:22:29 -767.641579 13.1629 BFGS: 138 13:22:29 -768.561110 13.2879 BFGS: 139 13:22:29 -769.477731 13.4162 BFGS: 140 13:22:30 -770.389150 13.5588 BFGS: 141 13:22:30 -771.297944 13.7188 BFGS: 142 13:22:30 -772.198811 13.8817 BFGS: 143 13:22:30 -773.101280 14.0899 BFGS: 144 13:22:31 -773.998752 14.2717 BFGS: 145 13:22:31 -774.914391 14.5418 BFGS: 146 13:22:32 -775.832581 14.7245 BFGS: 147 13:22:32 -776.778062 15.0315 BFGS: 148 13:22:33 -777.732159 15.3502 BFGS: 149 13:22:33 -778.715773 15.6477 BFGS: 150 13:22:34 -779.713701 16.0445 BFGS: 151 13:22:34 -780.745277 16.3154 BFGS: 152 13:22:34 -781.804035 16.7638 BFGS: 153 13:22:35 -782.905151 16.9721 BFGS: 154 13:22:35 -784.049447 17.4945 BFGS: 155 13:22:36 -785.250344 17.6095 BFGS: 156 13:22:36 -786.498711 18.1273 BFGS: 157 13:22:37 -787.806180 18.2474 BFGS: 158 13:22:37 -789.160059 18.5985 BFGS: 159 13:22:38 -790.564102 18.7758 BFGS: 160 13:22:38 -792.007939 18.9794 BFGS: 161 13:22:39 -793.488661 19.1416 BFGS: 162 13:22:39 -795.000015 19.2314 BFGS: 163 13:22:40 -796.532542 19.3706 BFGS: 164 13:22:40 -798.089871 19.3810 BFGS: 165 13:22:41 -799.654840 19.5185 BFGS: 166 13:22:41 -801.241834 19.4932 BFGS: 167 13:22:41 -802.831818 19.6521 BFGS: 168 13:22:42 -804.453069 19.6271 BFGS: 169 13:22:42 -806.075930 19.8295 BFGS: 170 13:22:42 -807.746963 19.8409 BFGS: 171 13:22:43 -809.418835 20.0731 BFGS: 172 13:22:43 -811.153721 20.1569 BFGS: 173 13:22:43 -812.891054 20.4012 BFGS: 174 13:22:44 -814.694014 20.6008 BFGS: 175 13:22:44 -816.499413 20.8231 BFGS: 176 13:22:45 -818.347406 21.1788 BFGS: 177 13:22:45 -820.224188 21.4313 BFGS: 178 13:22:45 -822.126269 21.9166 BFGS: 179 13:22:46 -824.093890 22.2782 BFGS: 180 13:22:46 -826.132955 22.9432 BFGS: 181 13:22:47 -828.375716 23.3783 BFGS: 182 13:22:47 -830.824326 24.0956 BFGS: 183 13:22:48 -833.645815 24.3976 BFGS: 184 13:22:48 -836.286189 24.8426 BFGS: 185 13:22:49 -838.753350 24.8754 BFGS: 186 13:22:49 -841.207474 24.7916 BFGS: 187 13:22:50 -843.581702 24.6299 BFGS: 188 13:22:50 -846.027152 24.1160 BFGS: 189 13:22:51 -848.421207 23.7255 BFGS: 190 13:22:51 -850.950260 22.8986 BFGS: 191 13:22:51 -853.366927 22.2604 BFGS: 192 13:22:52 -855.937658 21.2469 BFGS: 193 13:22:52 -858.408873 20.3154 BFGS: 194 13:22:53 -860.964264 19.1830 BFGS: 195 13:22:53 -863.497633 18.0122 BFGS: 196 13:22:53 -866.060904 16.7342 BFGS: 197 13:22:54 -868.653748 15.3663 BFGS: 198 13:22:54 -871.241438 13.9168 BFGS: 199 13:22:55 -873.891941 12.2620 BFGS: 200 13:22:55 -876.352338 10.4138 BFGS: 201 13:22:55 -877.611423 10.0525 BFGS: 202 13:22:56 -878.748109 11.7478 BFGS: 203 13:22:56 -879.988806 12.4581 BFGS: 204 13:22:56 -881.481578 12.3239 BFGS: 205 13:22:57 -883.173976 11.9803 BFGS: 206 13:22:57 -884.854519 11.4191 BFGS: 207 13:22:57 -886.584918 10.4714 BFGS: 208 13:22:58 -888.219567 9.2982 BFGS: 209 13:22:58 -889.840100 8.0732 BFGS: 210 13:22:58 -891.406703 8.4625 BFGS: 211 13:22:59 -892.846167 8.7776 BFGS: 212 13:22:59 -894.185842 9.0942 BFGS: 213 13:22:59 -895.452044 9.2711 BFGS: 214 13:23:00 -896.677118 9.3329 BFGS: 215 13:23:00 -897.879930 9.2941 BFGS: 216 13:23:00 -899.074275 9.1555 BFGS: 217 13:23:00 -900.256682 9.0430 BFGS: 218 13:23:01 -901.423903 9.3298 BFGS: 219 13:23:01 -902.554048 9.6989 BFGS: 220 13:23:01 -903.650985 10.0707 BFGS: 221 13:23:02 -904.721948 10.4999 BFGS: 222 13:23:02 -905.850362 10.8234 BFGS: 223 13:23:03 -907.066982 11.5267 BFGS: 224 13:23:03 -908.570899 12.4049 BFGS: 225 13:23:03 -910.162141 13.5307 BFGS: 226 13:23:04 -912.251560 14.5169 BFGS: 227 13:23:04 -914.363137 15.8471 BFGS: 228 13:23:04 -916.771120 16.6304 BFGS: 229 13:23:05 -919.068081 16.5044 BFGS: 230 13:23:05 -921.479084 15.2677 BFGS: 231 13:23:05 -924.180330 16.0924 BFGS: 232 13:23:06 -927.702112 16.4775 BFGS: 233 13:23:06 -931.380034 16.7205 BFGS: 234 13:23:06 -935.489019 16.6794 BFGS: 235 13:23:07 -939.127086 16.6955 BFGS: 236 13:23:07 -943.149158 17.0015 BFGS: 237 13:23:07 -946.842600 17.1238 BFGS: 238 13:23:08 -950.328219 17.6723 BFGS: 239 13:23:08 -953.679247 17.9243 BFGS: 240 13:23:09 -956.841911 18.2141 BFGS: 241 13:23:09 -959.937760 18.0011 BFGS: 242 13:23:09 -962.960432 17.2832 BFGS: 243 13:23:09 -965.838589 15.5605 BFGS: 244 13:23:10 -968.662663 11.6274 BFGS: 245 13:23:10 -970.462806 8.7745 BFGS: 246 13:23:10 -971.784544 8.5806 BFGS: 247 13:23:10 -973.041805 8.0707 BFGS: 248 13:23:11 -974.100312 7.4079 BFGS: 249 13:23:11 -975.087846 6.7983 BFGS: 250 13:23:11 -976.014329 6.4273 BFGS: 251 13:23:11 -976.857654 6.4371 BFGS: 252 13:23:12 -977.702981 6.8569 BFGS: 253 13:23:12 -978.579487 7.5805 BFGS: 254 13:23:13 -979.523347 8.5110 BFGS: 255 13:23:13 -980.418563 9.1994 BFGS: 256 13:23:13 -981.164883 9.1504 BFGS: 257 13:23:14 -981.904850 8.5726 BFGS: 258 13:23:14 -982.734806 8.3140 BFGS: 259 13:23:14 -983.534577 8.2896 BFGS: 260 13:23:15 -984.141990 8.3088 BFGS: 261 13:23:15 -984.663871 8.5159 BFGS: 262 13:23:15 -985.098891 8.8764 BFGS: 263 13:23:16 -985.489577 9.3086 BFGS: 264 13:23:16 -985.833084 9.8758 BFGS: 265 13:23:16 -986.156596 10.5039 BFGS: 266 13:23:17 -986.482571 11.1642 BFGS: 267 13:23:17 -986.795023 11.7520 BFGS: 268 13:23:17 -987.105940 12.3654 BFGS: 269 13:23:17 -987.412613 12.8360 BFGS: 270 13:23:18 -987.713517 13.3012 BFGS: 271 13:23:18 -988.009452 13.5894 BFGS: 272 13:23:19 -988.307567 13.8861 BFGS: 273 13:23:19 -988.606268 14.0167 BFGS: 274 13:23:19 -988.910008 14.1732 BFGS: 275 13:23:20 -989.210346 14.1652 BFGS: 276 13:23:20 -989.511938 14.2102 BFGS: 277 13:23:20 -989.800083 14.0756 BFGS: 278 13:23:20 -990.084915 14.0759 BFGS: 279 13:23:21 -990.354569 13.8637 BFGS: 280 13:23:21 -990.647889 13.9066 BFGS: 281 13:23:21 -990.920919 13.6650 BFGS: 282 13:23:22 -991.209765 13.6449 BFGS: 283 13:23:22 -991.480152 13.4613 BFGS: 284 13:23:22 -991.749097 13.3696 BFGS: 285 13:23:22 -992.002035 13.2245 BFGS: 286 13:23:22 -992.246671 13.1111 BFGS: 287 13:23:23 -992.477805 12.9869 BFGS: 288 13:23:23 -992.702067 12.8810 BFGS: 289 13:23:23 -992.917352 12.7720 BFGS: 290 13:23:24 -993.127125 12.6807 BFGS: 291 13:23:24 -993.332413 12.5876 BFGS: 292 13:23:25 -993.535352 12.5075 BFGS: 293 13:23:25 -993.737296 12.4248 BFGS: 294 13:23:26 -993.939352 12.3602 BFGS: 295 13:23:26 -994.143819 12.3029 BFGS: 296 13:23:26 -994.354732 12.2670 BFGS: 297 13:23:27 -994.574334 12.2164 BFGS: 298 13:23:27 -994.807478 12.1299 BFGS: 299 13:23:28 -995.046719 12.1050 BFGS: 300 13:23:28 -995.306860 12.6609 BFGS: 301 13:23:28 -995.578448 12.8787 BFGS: 302 13:23:29 -995.903415 14.0840 BFGS: 303 13:23:29 -996.284332 13.5886 BFGS: 304 13:23:29 -996.648880 13.7297 BFGS: 305 13:23:30 -997.070426 14.1006 BFGS: 306 13:23:30 -997.241869 13.7456 BFGS: 307 13:23:31 -997.415498 13.7219 BFGS: 308 13:23:31 -997.588896 13.6331 BFGS: 309 13:23:32 -997.729966 13.4404 BFGS: 310 13:23:32 -997.839912 13.4005 BFGS: 311 13:23:33 -997.943806 13.3060 BFGS: 312 13:23:33 -998.047373 13.3553 BFGS: 313 13:23:33 -998.153398 13.4805 BFGS: 314 13:23:34 -998.256425 13.5915 BFGS: 315 13:23:34 -998.354410 13.7017 BFGS: 316 13:23:34 -998.443237 13.7992 BFGS: 317 13:23:35 -998.522041 13.9050 BFGS: 318 13:23:35 -998.594695 14.0119 BFGS: 319 13:23:36 -998.663364 14.1280 BFGS: 320 13:23:36 -998.730313 14.2513 BFGS: 321 13:23:36 -998.797051 14.3808 BFGS: 322 13:23:37 -998.862869 14.5175 BFGS: 323 13:23:37 -998.929097 14.6601 BFGS: 324 13:23:37 -998.994718 14.8092 BFGS: 325 13:23:38 -999.057748 14.9665 BFGS: 326 13:23:38 -999.114223 15.1352 BFGS: 327 13:23:39 -999.139024 15.1303 BFGS: 328 13:23:39 -999.169894 15.0230 BFGS: 329 13:23:40 -999.185709 14.9101 BFGS: 330 13:23:40 -999.209350 14.7497 BFGS: 331 13:23:40 -999.228772 14.6275 BFGS: 332 13:23:41 -999.244862 14.6265 BFGS: 333 13:23:41 -999.251922 14.6774 BFGS: 334 13:23:42 -999.254857 14.7085 BFGS: 335 13:23:42 -999.256813 14.7209 BFGS: 336 13:23:43 -999.257678 14.7088 BFGS: 337 13:23:43 -999.258652 14.6656 BFGS: 338 13:23:43 -999.258986 14.6473 BFGS: 339 13:23:44 -999.259270 14.6141 BFGS: 340 13:23:44 -999.259318 14.6135 BFGS: 341 13:23:45 -999.259384 14.6132 BFGS: 342 13:23:45 -999.259393 14.6135 BFGS: 343 13:23:46 -999.259400 14.6138 BFGS: 344 13:23:46 -999.259402 14.6133 BFGS: 345 13:23:46 -999.259404 14.6126 BFGS: 346 13:23:47 -999.259405 14.6124 BFGS: 347 13:23:47 -999.259405 14.6126 BFGS: 348 13:23:48 -999.259405 14.6127 BFGS: 349 13:23:48 -999.259405 14.6132 BFGS: 350 13:23:49 -999.259405 14.6136 BFGS: 351 13:23:49 -999.259408 14.6151 BFGS: 352 13:23:49 -999.259412 14.6166 BFGS: 353 13:23:50 -999.259425 14.6198 BFGS: 354 13:23:50 -999.259455 14.6243 BFGS: 355 13:23:50 -999.259539 14.6320 BFGS: 356 13:23:51 -999.259749 14.6439 BFGS: 357 13:23:51 -999.260269 14.6618 BFGS: 358 13:23:51 -999.261413 14.6846 BFGS: 359 13:23:52 -999.263175 14.6986 BFGS: 360 13:23:53 -999.264965 14.6939 BFGS: 361 13:23:53 -999.266439 14.6662 BFGS: 362 13:23:53 -999.266736 14.6466 BFGS: 363 13:23:54 -999.266844 14.6359 BFGS: 364 13:23:54 -999.266942 14.6271 BFGS: 365 13:23:55 -999.267131 14.6161 BFGS: 366 13:23:55 -999.267634 14.5985 BFGS: 367 13:23:56 -999.268951 14.5698 BFGS: 368 13:23:57 -999.272397 14.5238 BFGS: 369 13:23:57 -999.279262 14.4706 BFGS: 370 13:23:58 -999.290818 14.4164 BFGS: 371 13:23:58 -999.308590 14.3610 BFGS: 372 13:23:58 -999.333822 14.3041 BFGS: 373 13:23:59 -999.367572 14.2456 BFGS: 374 13:24:00 -999.410784 14.1854 BFGS: 375 13:24:00 -999.464671 14.1230 BFGS: 376 13:24:00 -999.529335 14.0588 BFGS: 377 13:24:01 -999.605838 13.9923 BFGS: 378 13:24:01 -999.694987 13.9236 BFGS: 379 13:24:01 -999.797530 13.8525 BFGS: 380 13:24:02 -999.914211 13.7788 BFGS: 381 13:24:02 -1000.045775 13.7023 BFGS: 382 13:24:02 -1000.192978 13.6231 BFGS: 383 13:24:03 -1000.356554 13.5409 BFGS: 384 13:24:03 -1000.537385 13.5021 BFGS: 385 13:24:03 -1000.737171 13.4706 BFGS: 386 13:24:04 -1000.953824 13.4286 BFGS: 387 13:24:04 -1001.190627 13.3834 BFGS: 388 13:24:05 -1001.447939 13.3343 BFGS: 389 13:24:05 -1001.726776 13.2814 BFGS: 390 13:24:06 -1002.028132 13.2244 BFGS: 391 13:24:06 -1002.351919 13.1637 BFGS: 392 13:24:07 -1002.700634 13.0976 BFGS: 393 13:24:07 -1003.075516 13.0262 BFGS: 394 13:24:08 -1003.477400 12.9491 BFGS: 395 13:24:08 -1003.907507 12.8658 BFGS: 396 13:24:09 -1004.367176 12.7758 BFGS: 397 13:24:09 -1004.857835 12.6785 BFGS: 398 13:24:10 -1005.387142 12.5734 BFGS: 399 13:24:10 -1005.941077 12.4611 BFGS: 400 13:24:11 -1006.524909 12.3423 BFGS: 401 13:24:11 -1007.154151 12.2087 BFGS: 402 13:24:11 -1007.822278 12.0637 BFGS: 403 13:24:12 -1008.533135 11.9069 BFGS: 404 13:24:12 -1009.291263 11.7356 BFGS: 405 13:24:13 -1010.088757 11.5485 BFGS: 406 13:24:13 -1010.937359 11.3431 BFGS: 407 13:24:14 -1011.832315 11.1189 BFGS: 408 13:24:14 -1012.799632 10.8725 BFGS: 409 13:24:15 -1013.794760 10.6027 BFGS: 410 13:24:15 -1014.866493 10.3028 BFGS: 411 13:24:15 -1015.947535 9.9811 BFGS: 412 13:24:15 -1017.190403 9.6008 BFGS: 413 13:24:16 -1018.297129 9.2301 BFGS: 414 13:24:16 -1019.792579 8.7234 BFGS: 415 13:24:17 -1020.906491 8.2991 BFGS: 416 13:24:17 -1022.332066 8.2676 BFGS: 417 13:24:18 -1023.598185 8.0126 BFGS: 418 13:24:18 -1024.996524 7.9489 BFGS: 419 13:24:18 -1026.313713 7.6048 BFGS: 420 13:24:19 -1027.649961 7.3599 BFGS: 421 13:24:19 -1028.856429 6.8063 BFGS: 422 13:24:20 -1029.939412 6.4362 BFGS: 423 13:24:20 -1030.837159 5.6564 BFGS: 424 13:24:20 -1031.537185 5.3183 BFGS: 425 13:24:21 -1032.101810 4.9553 BFGS: 426 13:24:21 -1032.560357 4.7169 BFGS: 427 13:24:21 -1032.924802 4.3879 BFGS: 428 13:24:22 -1033.240286 4.1350 BFGS: 429 13:24:22 -1033.498692 3.8054 BFGS: 430 13:24:23 -1033.738188 3.5765 BFGS: 431 13:24:23 -1033.934358 3.2733 BFGS: 432 13:24:24 -1034.127102 3.0565 BFGS: 433 13:24:24 -1034.302657 3.0896 BFGS: 434 13:24:25 -1034.476493 3.1332 BFGS: 435 13:24:25 -1034.671486 3.0409 BFGS: 436 13:24:26 -1034.809767 3.1813 BFGS: 437 13:24:26 -1034.861359 3.2067 BFGS: 438 13:24:27 -1034.901665 3.1599 BFGS: 439 13:24:27 -1034.935210 3.1373 BFGS: 440 13:24:27 -1034.966551 3.0910 BFGS: 441 13:24:28 -1034.996092 3.0618 BFGS: 442 13:24:28 -1035.024672 3.0164 BFGS: 443 13:24:28 -1035.051892 2.9851 BFGS: 444 13:24:29 -1035.078946 2.9397 BFGS: 445 13:24:30 -1035.104563 2.9073 BFGS: 446 13:24:30 -1035.130387 2.8583 BFGS: 447 13:24:31 -1035.154917 2.8208 BFGS: 448 13:24:31 -1035.179366 2.7728 BFGS: 449 13:24:31 -1035.202833 2.7309 BFGS: 450 13:24:32 -1035.226040 2.6827 BFGS: 451 13:24:32 -1035.248461 2.6371 BFGS: 452 13:24:33 -1035.270506 2.5876 BFGS: 453 13:24:33 -1035.291897 2.5439 BFGS: 454 13:24:33 -1035.312876 2.4906 BFGS: 455 13:24:34 -1035.333178 2.4407 BFGS: 456 13:24:34 -1035.353027 2.3866 BFGS: 457 13:24:35 -1035.372278 2.3332 BFGS: 458 13:24:35 -1035.391056 2.2773 BFGS: 459 13:24:36 -1035.409254 2.2208 BFGS: 460 13:24:36 -1035.426953 2.1625 BFGS: 461 13:24:37 -1035.444083 2.1032 BFGS: 462 13:24:37 -1035.460692 2.0423 BFGS: 463 13:24:38 -1035.476734 1.9801 BFGS: 464 13:24:38 -1035.492234 1.9163 BFGS: 465 13:24:39 -1035.507159 1.8511 BFGS: 466 13:24:39 -1035.521519 1.7844 BFGS: 467 13:24:39 -1035.535290 1.7160 BFGS: 468 13:24:40 -1035.548472 1.6461 BFGS: 469 13:24:40 -1035.561042 1.5746 BFGS: 470 13:24:41 -1035.572994 1.5013 BFGS: 471 13:24:41 -1035.584313 1.4285 BFGS: 472 13:24:42 -1035.595000 1.3888 BFGS: 473 13:24:42 -1035.604982 1.3561 BFGS: 474 13:24:42 -1035.614274 1.3293 BFGS: 475 13:24:43 -1035.622854 1.2949 BFGS: 476 13:24:43 -1035.630700 1.2623 BFGS: 477 13:24:43 -1035.637784 1.2243 BFGS: 478 13:24:43 -1035.644082 1.1864 BFGS: 479 13:24:43 -1035.649565 1.1438 BFGS: 480 13:24:43 -1035.654210 1.1007 BFGS: 481 13:24:44 -1035.658020 1.0698 BFGS: 482 13:24:44 -1035.660956 1.1451 BFGS: 483 13:24:45 -1035.663004 1.2155 BFGS: 484 13:24:45 -1035.664179 1.2790 BFGS: 485 13:24:45 -1035.664629 1.3072 BFGS: 486 13:24:46 -1035.664810 1.3351 BFGS: 487 13:24:46 -1035.664860 1.3353 BFGS: 488 13:24:47 -1035.664953 1.3371 BFGS: 489 13:24:47 -1035.665022 1.3329 BFGS: 490 13:24:48 -1035.665186 1.3226 BFGS: 491 13:24:48 -1035.665460 1.3084 BFGS: 492 13:24:48 -1035.666131 1.2853 BFGS: 493 13:24:49 -1035.667557 1.2498 BFGS: 494 13:24:49 -1035.669707 1.2194 BFGS: 495 13:24:50 -1035.672802 1.1872 BFGS: 496 13:24:50 -1035.676850 1.1550 BFGS: 497 13:24:51 -1035.681853 1.1237 BFGS: 498 13:24:51 -1035.687656 1.0900 BFGS: 499 13:24:52 -1035.694228 1.0546 BFGS: 500 13:24:52 -1035.701473 1.0175 BFGS: 501 13:24:52 -1035.709333 0.9952 BFGS: 502 13:24:53 -1035.717720 0.9748 BFGS: 503 13:24:53 -1035.726567 0.9494 BFGS: 504 13:24:54 -1035.735784 0.9188 BFGS: 505 13:24:54 -1035.745284 0.8825 BFGS: 506 13:24:55 -1035.754960 0.8404 BFGS: 507 13:24:55 -1035.764694 0.7918 BFGS: 508 13:24:55 -1035.774346 0.7364 BFGS: 509 13:24:55 -1035.783759 0.6735 BFGS: 510 13:24:56 -1035.792745 0.6027 BFGS: 511 13:24:56 -1035.801089 0.5228 BFGS: 512 13:24:56 -1035.808532 0.4683 BFGS: 513 13:24:57 -1035.814757 0.4542 BFGS: 514 13:24:57 -1035.819331 0.4426 BFGS: 515 13:24:57 -1035.821411 0.5211 BFGS: 516 13:24:58 -1035.821851 0.5227 BFGS: 517 13:24:58 -1035.822747 0.5063 BFGS: 518 13:24:59 -1035.822879 0.4925 BFGS: 519 13:24:59 -1035.822954 0.4791 BFGS: 520 13:25:00 -1035.822958 0.4769 BFGS: 521 13:25:00 -1035.822968 0.4738 BFGS: 522 13:25:00 -1035.822971 0.4738 BFGS: 523 13:25:01 -1035.822981 0.4744 BFGS: 524 13:25:01 -1035.822999 0.4765 BFGS: 525 13:25:01 -1035.823051 0.4805 BFGS: 526 13:25:02 -1035.823179 0.4874 BFGS: 527 13:25:02 -1035.823518 0.4994 BFGS: 528 13:25:02 -1035.824391 0.5172 BFGS: 529 13:25:03 -1035.826605 0.5467 BFGS: 530 13:25:03 -1035.830837 0.5656 BFGS: 531 13:25:03 -1035.837922 0.5769 BFGS: 532 13:25:04 -1035.849459 0.5595 BFGS: 533 13:25:04 -1035.866572 0.5098 BFGS: 534 13:25:05 -1035.890699 0.3790 BFGS: 535 13:25:05 -1035.907768 0.2073 BFGS: 536 13:25:05 -1035.913001 0.0767 BFGS: 537 13:25:06 -1035.913745 0.0253 BFGS: 538 13:25:06 -1035.913932 0.0087 BFGS: 539 13:25:07 -1035.913962 0.0065 BFGS: 540 13:25:07 -1035.913966 0.0035 BFGS: 541 13:25:08 -1035.913966 0.0013 BFGS: 542 13:25:08 -1035.913966 0.0005 BFGS: 543 13:25:09 -1035.913966 0.0001 BFGS: 544 13:25:09 -1035.913966 0.0000 BFGS: 545 13:25:09 -1035.913966 0.0000 BFGS: 546 13:25:09 -1035.913966 0.0000 BFGS: 547 13:25:09 -1035.913966 0.0000 BFGS: 548 13:25:09 -1035.913966 0.0000 BFGS: 549 13:25:10 -1035.913966 0.0000 BFGS: 550 13:25:10 -1035.913966 0.0000 BFGS: 551 13:25:10 -1035.913966 0.0000 Minimization converged after 551 steps. Maximum force component: 9.612137552512988e-09 eV/Angstrom Maximum stress component: 3.3942153378409627e-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([[5.803987558280621, 0.36690589587074357, -8.567576548420875e-36], [-3.219743605762654, 4.842947720784409, 2.4146052613041924e-35], [1.3976335694287538e-35, 8.419304348688268e-35, 7.18853109991842]]) forces = [[ 4.17112466e-09 1.28635684e-10 -3.79318983e-10] [-2.19696410e-09 3.54798207e-09 -3.79318983e-10] [-1.97416056e-09 -3.67661776e-09 -3.79318983e-10] [-4.17112466e-09 -1.28635684e-10 3.79318983e-10] [ 2.19696410e-09 -3.54798207e-09 3.79318983e-10] [ 1.97416056e-09 3.67661776e-09 3.79318983e-10] [ 1.52833438e-10 1.53103751e-09 -6.47841310e-09] [-1.40233410e-09 -6.33161117e-10 -6.47841310e-09] [ 1.24950066e-09 -8.97876396e-10 -6.47841310e-09] [-1.52833438e-10 -1.53103751e-09 6.47841310e-09] [ 1.40233410e-09 6.33161117e-10 6.47841310e-09] [-1.24950066e-09 8.97876396e-10 6.47841310e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.77314628e-30 -1.01877657e-29 -5.47206119e-09] [-6.13816382e-30 9.23266263e-30 5.47206119e-09] [ 9.09649744e-09 -3.36650735e-10 6.69082084e-09] [-4.25670063e-09 8.04612323e-09 6.69082084e-09] [-4.83979681e-09 -7.70947250e-09 6.69082084e-09] [-9.09649744e-09 3.36650735e-10 -6.69082084e-09] [ 4.25670063e-09 -8.04612323e-09 -6.69082084e-09] [ 4.83979681e-09 7.70947250e-09 -6.69082084e-09] [ 1.82104467e-09 1.84622789e-09 -1.61827328e-09] [-2.50940259e-09 6.53957005e-10 -1.61827328e-09] [ 6.88357915e-10 -2.50018489e-09 -1.61827328e-09] [-1.82104467e-09 -1.84622789e-09 1.61827328e-09] [ 2.50940259e-09 -6.53957005e-10 1.61827328e-09] [-6.88357915e-10 2.50018489e-09 1.61827328e-09] [-3.64941197e-09 1.63092801e-10 1.72196302e-09] [ 1.68346348e-09 -3.24202988e-09 1.72196302e-09] [ 1.96594849e-09 3.07893708e-09 1.72196302e-09] [ 3.64941197e-09 -1.63092801e-10 -1.72196302e-09] [-1.68346348e-09 3.24202988e-09 -1.72196302e-09] [-1.96594849e-09 -3.07893708e-09 -1.72196302e-09] [ 1.81370622e-10 9.63125880e-11 -4.09474332e-10] [-1.74094459e-10 1.08915272e-10 -4.09474332e-10] [-7.27616288e-12 -2.05227860e-10 -4.09474332e-10] [-1.81370622e-10 -9.63125880e-11 4.09474332e-10] [ 1.74094459e-10 -1.08915272e-10 4.09474332e-10] [ 7.27616288e-12 2.05227860e-10 4.09474332e-10] [-2.70925851e-29 4.07510626e-29 -9.61213755e-09] [ 1.86884440e-44 1.12578648e-43 9.61213755e-09] [ 2.44188740e-29 1.54366782e-30 -1.21845391e-09] [-2.44188740e-29 -1.54366782e-30 1.21845391e-09]] stress = [ 1.29740976e-10 1.29740976e-10 3.39421534e-10 9.27811566e-31 -5.86526988e-32 -2.88596372e-25] energy per atom = -23.543499235292813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0