element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A6B5C14_oC100_36_2a2b_a2b_4a5b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', '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', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3819', '0.97363358', '0.91312523', '0.29890126', '0.44063305', '0.99901188', '0.46256069', '0.52500494', '0.24155641', '0.62660688', '0.56733523', '0.14578739', '0.38760331', '0.006839678', '0.63125778', '0.30004762', '0.60948704', '0.85678445', '0.64592765', '0.5086106', '0.24447962', '0.40181924', '0.47598591', '0.65856877', '0.60592673', '0.24963754', '0.85820481', '0.81764976', '0.1988807', '0.78540962', '0.77689081', '0.57604278', '0.7737112', '0.52535548', '0.58470924', '0.37283408', '0.43579295', '0.38469031', '0.84038972', '0.64887544', '0.33982743', '0.12572893', '0.36917156', '0.37284874'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.29890126 0.44063305] [0. 0.99901188 0.46256069] [0.35678445 0.14592765 0.5086106 ] [0.74447962 0.90181924 0.47598591] [0. 0.52500494 0.24155641] [0.15856877 0.10592673 0.24963754] [0.35820481 0.31764976 0.1988807 ] [0. 0.62660688 0.56733523] [0. 0.14578739 0.38760331] [0. 0.00683968 0.63125778] [0. 0.30004762 0.60948704] [0.28540962 0.27689081 0.57604278] [0.2737112 0.02535548 0.58470924] [0.87283408 0.93579295 0.38469031] [0.34038972 0.14887544 0.33982743] [0.62572893 0.86917156 0.37284874]] spacegroup = 36 cell = [[11.3819, 0, 0], [0, 11.0818, 0], [0, 0, 10.3931]] ========================================= Step Time Energy fmax BFGS: 0 17:11:51 -619.990017 18.109978 BFGS: 1 17:11:53 -638.164079 10.434795 BFGS: 2 17:11:54 -650.910976 7.910962 BFGS: 3 17:11:55 -658.996907 5.060766 BFGS: 4 17:11:56 -665.015264 3.128577 BFGS: 5 17:11:56 -669.166866 3.422651 BFGS: 6 17:11:57 -672.215245 3.724854 BFGS: 7 17:11:58 -674.505224 3.951784 BFGS: 8 17:11:59 -676.531145 4.124594 BFGS: 9 17:12:00 -678.379142 4.253968 BFGS: 10 17:12:01 -680.087334 4.342160 BFGS: 11 17:12:02 -681.697406 4.425086 BFGS: 12 17:12:03 -683.212105 4.479331 BFGS: 13 17:12:04 -684.650735 4.533301 BFGS: 14 17:12:05 -686.019812 4.572220 BFGS: 15 17:12:05 -687.327092 4.613168 BFGS: 16 17:12:07 -688.582666 4.644910 BFGS: 17 17:12:08 -689.792581 4.678830 BFGS: 18 17:12:09 -690.969341 4.704659 BFGS: 19 17:12:10 -692.115062 4.730972 BFGS: 20 17:12:11 -693.240084 4.751739 BFGS: 21 17:12:13 -694.345335 4.775564 BFGS: 22 17:12:14 -695.436274 4.793655 BFGS: 23 17:12:16 -696.515300 4.814325 BFGS: 24 17:12:17 -697.584559 4.830839 BFGS: 25 17:12:18 -698.645227 4.843851 BFGS: 26 17:12:19 -699.699312 4.852467 BFGS: 27 17:12:20 -700.745984 4.858747 BFGS: 28 17:12:21 -701.785325 4.860073 BFGS: 29 17:12:22 -702.816266 4.863291 BFGS: 30 17:12:23 -703.839117 4.878203 BFGS: 31 17:12:23 -704.851850 4.891360 BFGS: 32 17:12:24 -705.855328 4.902696 BFGS: 33 17:12:25 -706.847703 4.910969 BFGS: 34 17:12:25 -707.829886 4.919161 BFGS: 35 17:12:26 -708.800942 4.924210 BFGS: 36 17:12:27 -709.762828 4.931263 BFGS: 37 17:12:27 -710.714432 4.934012 BFGS: 38 17:12:28 -711.658044 4.939608 BFGS: 39 17:12:29 -712.594080 4.941254 BFGS: 40 17:12:29 -713.524161 4.944916 BFGS: 41 17:12:30 -714.448735 4.946840 BFGS: 42 17:12:31 -715.369672 4.949000 BFGS: 43 17:12:32 -716.288629 4.949981 BFGS: 44 17:12:32 -717.206130 4.950028 BFGS: 45 17:12:33 -718.124632 4.949931 BFGS: 46 17:12:34 -719.043793 4.952355 BFGS: 47 17:12:34 -719.965203 4.953254 BFGS: 48 17:12:35 -720.890759 4.953749 BFGS: 49 17:12:36 -721.813419 4.954940 BFGS: 50 17:12:36 -722.734770 4.955221 BFGS: 51 17:12:37 -723.650686 4.952933 BFGS: 52 17:12:38 -724.561908 4.951838 BFGS: 53 17:12:38 -725.463209 4.946788 BFGS: 54 17:12:39 -726.355673 4.940426 BFGS: 55 17:12:40 -727.234219 4.931476 BFGS: 56 17:12:41 -728.099787 4.921632 BFGS: 57 17:12:41 -728.949063 4.910196 BFGS: 58 17:12:42 -729.784317 4.897601 BFGS: 59 17:12:43 -730.604412 4.881825 BFGS: 60 17:12:44 -731.412735 4.866806 BFGS: 61 17:12:45 -732.209913 4.849806 BFGS: 62 17:12:45 -733.001491 4.832936 BFGS: 63 17:12:46 -733.789341 4.817838 BFGS: 64 17:12:47 -734.577694 4.801801 BFGS: 65 17:12:48 -735.369252 4.784465 BFGS: 66 17:12:49 -736.165549 4.769271 BFGS: 67 17:12:50 -736.966469 4.754260 BFGS: 68 17:12:51 -737.793646 4.739459 BFGS: 69 17:12:52 -738.656359 4.720900 BFGS: 70 17:12:53 -739.508455 4.699970 BFGS: 71 17:12:54 -740.487441 4.688743 BFGS: 72 17:12:55 -741.559826 4.673825 BFGS: 73 17:12:56 -742.770201 4.669150 BFGS: 74 17:12:57 -744.185531 4.643476 BFGS: 75 17:12:58 -745.623460 4.626317 BFGS: 76 17:12:59 -747.339281 4.628774 BFGS: 77 17:12:59 -749.260406 4.635417 BFGS: 78 17:13:00 -751.413887 4.647179 BFGS: 79 17:13:01 -753.865725 4.658756 BFGS: 80 17:13:01 -756.736244 4.843471 BFGS: 81 17:13:02 -760.207421 5.113398 BFGS: 82 17:13:03 -764.483801 5.430963 BFGS: 83 17:13:04 -769.750933 6.206381 BFGS: 84 17:13:04 -776.229476 7.258837 BFGS: 85 17:13:05 -783.780567 7.117572 BFGS: 86 17:13:06 -788.740569 7.706196 BFGS: 87 17:13:06 -791.790761 8.011249 BFGS: 88 17:13:07 -794.718876 8.014071 BFGS: 89 17:13:08 -797.492607 7.781356 BFGS: 90 17:13:08 -800.223177 7.266019 BFGS: 91 17:13:09 -802.853326 6.360006 BFGS: 92 17:13:10 -805.324525 6.033112 BFGS: 93 17:13:10 -807.482643 5.865008 BFGS: 94 17:13:11 -809.251812 5.668040 BFGS: 95 17:13:12 -810.675123 5.470828 BFGS: 96 17:13:12 -811.867949 5.296527 BFGS: 97 17:13:13 -812.904373 5.137541 BFGS: 98 17:13:14 -813.835773 4.992225 BFGS: 99 17:13:14 -814.696485 4.861584 BFGS: 100 17:13:15 -815.511486 4.747042 BFGS: 101 17:13:16 -816.297013 4.646443 BFGS: 102 17:13:16 -817.064112 4.560369 BFGS: 103 17:13:17 -817.820149 4.487106 BFGS: 104 17:13:18 -818.568788 4.425046 BFGS: 105 17:13:18 -819.312570 4.376015 BFGS: 106 17:13:19 -820.051886 4.339094 BFGS: 107 17:13:20 -820.786364 4.315488 BFGS: 108 17:13:20 -821.514593 4.304758 BFGS: 109 17:13:21 -822.233483 4.306987 BFGS: 110 17:13:22 -822.940596 4.322956 BFGS: 111 17:13:22 -823.631794 4.350115 BFGS: 112 17:13:23 -824.304787 4.388274 BFGS: 113 17:13:24 -824.958052 4.435942 BFGS: 114 17:13:24 -825.592673 4.489842 BFGS: 115 17:13:25 -826.211005 4.549060 BFGS: 116 17:13:26 -826.815486 4.607811 BFGS: 117 17:13:26 -827.409559 4.667099 BFGS: 118 17:13:27 -827.996400 4.725626 BFGS: 119 17:13:28 -828.577343 4.781985 BFGS: 120 17:13:28 -829.155576 4.835241 BFGS: 121 17:13:29 -829.732994 4.888009 BFGS: 122 17:13:30 -830.311729 4.936343 BFGS: 123 17:13:30 -830.893422 4.983482 BFGS: 124 17:13:31 -831.480563 5.025207 BFGS: 125 17:13:32 -832.074919 5.063805 BFGS: 126 17:13:32 -832.679344 5.096182 BFGS: 127 17:13:33 -833.296862 5.120930 BFGS: 128 17:13:34 -833.931776 5.132788 BFGS: 129 17:13:35 -834.586246 5.127578 BFGS: 130 17:13:35 -835.251807 5.115071 BFGS: 131 17:13:36 -835.918061 5.109954 BFGS: 132 17:13:37 -836.587232 5.106672 BFGS: 133 17:13:37 -837.256994 5.110715 BFGS: 134 17:13:38 -837.927459 5.117031 BFGS: 135 17:13:39 -838.599274 5.128348 BFGS: 136 17:13:39 -839.273693 5.145567 BFGS: 137 17:13:40 -839.951294 5.164645 BFGS: 138 17:13:41 -840.634054 5.186485 BFGS: 139 17:13:41 -841.323916 5.209980 BFGS: 140 17:13:42 -842.024242 5.236812 BFGS: 141 17:13:43 -842.735465 5.265620 BFGS: 142 17:13:43 -843.460674 5.297296 BFGS: 143 17:13:44 -844.204359 5.329088 BFGS: 144 17:13:44 -844.970034 5.361948 BFGS: 145 17:13:45 -845.762153 5.399209 BFGS: 146 17:13:46 -846.568743 5.437350 BFGS: 147 17:13:46 -847.389899 5.475767 BFGS: 148 17:13:47 -848.227908 5.517692 BFGS: 149 17:13:48 -849.072844 5.563688 BFGS: 150 17:13:48 -849.927550 5.612236 BFGS: 151 17:13:49 -850.816577 5.660777 BFGS: 152 17:13:49 -851.659490 5.718829 BFGS: 153 17:13:50 -852.515363 5.775862 BFGS: 154 17:13:51 -853.408967 5.832512 BFGS: 155 17:13:52 -854.341378 5.886711 BFGS: 156 17:13:52 -855.293182 5.947299 BFGS: 157 17:13:53 -856.242732 6.003226 BFGS: 158 17:13:54 -856.913358 6.070036 BFGS: 159 17:13:55 -857.779894 6.137932 BFGS: 160 17:13:57 -858.655176 6.206051 BFGS: 161 17:13:58 -859.531020 6.276653 BFGS: 162 17:13:59 -860.394638 6.345576 BFGS: 163 17:14:00 -861.266711 6.414364 BFGS: 164 17:14:01 -862.135707 6.485124 BFGS: 165 17:14:02 -863.014110 6.556161 BFGS: 166 17:14:02 -863.891330 6.627716 BFGS: 167 17:14:03 -864.783091 6.702432 BFGS: 168 17:14:04 -865.694324 6.780355 BFGS: 169 17:14:05 -866.626097 7.100270 BFGS: 170 17:14:05 -867.571075 7.432487 BFGS: 171 17:14:06 -868.496468 7.722226 BFGS: 172 17:14:07 -869.389921 7.961737 BFGS: 173 17:14:07 -870.286694 8.168420 BFGS: 174 17:14:08 -871.526241 8.408064 BFGS: 175 17:14:09 -872.916760 8.640558 BFGS: 176 17:14:10 -874.439338 8.855234 BFGS: 177 17:14:10 -876.303023 9.077061 BFGS: 178 17:14:11 -878.494174 9.297550 BFGS: 179 17:14:11 -881.147587 9.522461 BFGS: 180 17:14:12 -884.360284 9.753487 BFGS: 181 17:14:12 -888.337432 10.191386 BFGS: 182 17:14:12 -893.336460 10.757259 BFGS: 183 17:14:12 -899.706511 10.958158 BFGS: 184 17:14:12 -903.613436 11.347569 BFGS: 185 17:14:13 -904.549316 11.257222 BFGS: 186 17:14:13 -905.527790 11.240441 BFGS: 187 17:14:13 -906.540335 11.178553 BFGS: 188 17:14:13 -907.551066 11.112179 BFGS: 189 17:14:15 -908.518820 11.005063 BFGS: 190 17:14:16 -909.480329 10.918997 BFGS: 191 17:14:17 -910.429351 10.815296 BFGS: 192 17:14:17 -911.377113 10.718072 BFGS: 193 17:14:18 -912.326819 10.609882 BFGS: 194 17:14:19 -913.280236 10.495159 BFGS: 195 17:14:20 -914.242091 10.398855 BFGS: 196 17:14:21 -915.208571 10.378226 BFGS: 197 17:14:22 -916.177406 10.352831 BFGS: 198 17:14:23 -917.148145 10.328951 BFGS: 199 17:14:24 -918.118831 10.304095 BFGS: 200 17:14:25 -919.081729 10.469131 BFGS: 201 17:14:26 -920.051063 10.661162 BFGS: 202 17:14:27 -921.002109 10.875417 BFGS: 203 17:14:28 -921.976685 11.113128 BFGS: 204 17:14:29 -922.918341 11.377285 BFGS: 205 17:14:30 -923.883652 11.652203 BFGS: 206 17:14:30 -924.819945 11.952938 BFGS: 207 17:14:31 -925.788726 12.263830 BFGS: 208 17:14:32 -926.731267 12.601488 BFGS: 209 17:14:32 -927.705936 12.944041 BFGS: 210 17:14:33 -928.652669 13.319981 BFGS: 211 17:14:34 -929.640436 13.695515 BFGS: 212 17:14:35 -930.584645 14.108765 BFGS: 213 17:14:35 -931.564031 14.508247 BFGS: 214 17:14:36 -932.487281 14.939071 BFGS: 215 17:14:37 -933.433076 15.333835 BFGS: 216 17:14:38 -934.310464 15.750015 BFGS: 217 17:14:39 -935.190358 16.106945 BFGS: 218 17:14:39 -936.003872 16.476628 BFGS: 219 17:14:40 -936.812031 16.775109 BFGS: 220 17:14:40 -937.565514 17.089097 BFGS: 221 17:14:41 -938.314257 17.332763 BFGS: 222 17:14:42 -939.025632 17.601762 BFGS: 223 17:14:43 -939.733232 17.807504 BFGS: 224 17:14:44 -940.417423 18.044201 BFGS: 225 17:14:44 -941.096932 18.227348 BFGS: 226 17:14:45 -941.764392 18.436627 BFGS: 227 17:14:46 -942.427594 18.599535 BFGS: 228 17:14:46 -943.079084 18.793089 BFGS: 229 17:14:47 -943.725269 18.940313 BFGS: 230 17:14:48 -944.359987 19.117648 BFGS: 231 17:14:48 -944.989967 19.255820 BFGS: 232 17:14:49 -945.608563 19.420427 BFGS: 233 17:14:50 -946.219342 19.555992 BFGS: 234 17:14:51 -946.822975 19.711446 BFGS: 235 17:14:53 -947.420409 19.848388 BFGS: 236 17:14:55 -948.011878 20.002689 BFGS: 237 17:14:55 -948.597790 20.142899 BFGS: 238 17:14:56 -949.177739 20.296938 BFGS: 239 17:14:57 -949.754676 20.446267 BFGS: 240 17:14:58 -950.328496 20.599757 BFGS: 241 17:14:58 -950.896771 20.758684 BFGS: 242 17:14:59 -951.471419 20.906033 BFGS: 243 17:15:00 -952.038852 21.062651 BFGS: 244 17:15:00 -952.611663 21.206154 BFGS: 245 17:15:01 -953.177805 21.358184 BFGS: 246 17:15:02 -953.747864 21.497905 BFGS: 247 17:15:03 -954.312876 21.643203 BFGS: 248 17:15:03 -954.883751 21.775963 BFGS: 249 17:15:04 -955.447665 21.915371 BFGS: 250 17:15:05 -956.019553 22.038763 BFGS: 251 17:15:06 -956.583045 22.168688 BFGS: 252 17:15:06 -957.156748 22.281674 BFGS: 253 17:15:07 -957.720629 22.401323 BFGS: 254 17:15:08 -958.297852 22.499552 BFGS: 255 17:15:08 -958.863423 22.610063 BFGS: 256 17:15:09 -959.449136 22.683370 BFGS: 257 17:15:09 -960.016057 22.791307 BFGS: 258 17:15:10 -960.612608 22.830210 BFGS: 259 17:15:12 -961.183984 22.933223 BFGS: 260 17:15:13 -961.786475 22.950441 BFGS: 261 17:15:14 -962.378731 23.019208 BFGS: 262 17:15:15 -962.987055 23.030515 BFGS: 263 17:15:16 -963.600696 23.067062 BFGS: 264 17:15:17 -964.222752 23.061370 BFGS: 265 17:15:18 -964.854612 23.070315 BFGS: 266 17:15:19 -965.497386 23.046370 BFGS: 267 17:15:20 -966.144579 23.031148 BFGS: 268 17:15:20 -966.800096 22.989444 BFGS: 269 17:15:21 -967.457754 22.952103 BFGS: 270 17:15:22 -968.127328 22.889208 BFGS: 271 17:15:23 -968.794170 22.831880 BFGS: 272 17:15:24 -969.474118 22.749355 BFGS: 273 17:15:25 -970.146819 22.674884 BFGS: 274 17:15:25 -970.836440 22.573351 BFGS: 275 17:15:26 -971.513942 22.483837 BFGS: 276 17:15:27 -972.212008 22.365828 BFGS: 277 17:15:27 -972.894609 22.262220 BFGS: 278 17:15:28 -973.598516 22.130938 BFGS: 279 17:15:29 -974.288780 22.013194 BFGS: 280 17:15:30 -974.999512 21.870979 BFGS: 281 17:15:30 -975.698932 21.741008 BFGS: 282 17:15:31 -976.422098 21.581427 BFGS: 283 17:15:32 -977.131380 21.443190 BFGS: 284 17:15:33 -977.858944 21.275940 BFGS: 285 17:15:33 -978.578953 21.128954 BFGS: 286 17:15:34 -979.316570 20.950879 BFGS: 287 17:15:35 -980.047825 20.792250 BFGS: 288 17:15:35 -980.795849 20.606548 BFGS: 289 17:15:36 -981.539795 20.441890 BFGS: 290 17:15:37 -982.300743 20.245351 BFGS: 291 17:15:38 -983.057889 20.068802 BFGS: 292 17:15:38 -983.826234 19.869624 BFGS: 293 17:15:39 -984.595426 19.680920 BFGS: 294 17:15:40 -985.372181 19.477636 BFGS: 295 17:15:41 -986.146337 19.284552 BFGS: 296 17:15:41 -986.928971 19.078424 BFGS: 297 17:15:42 -987.708448 18.885942 BFGS: 298 17:15:43 -988.494413 18.682174 BFGS: 299 17:15:44 -989.274437 18.498767 BFGS: 300 17:15:45 -990.060576 18.300946 BFGS: 301 17:15:46 -990.837152 18.128978 BFGS: 302 17:15:46 -991.616902 17.944643 BFGS: 303 17:15:47 -992.380503 17.794222 BFGS: 304 17:15:48 -993.146831 17.623576 BFGS: 305 17:15:48 -993.890062 17.500626 BFGS: 306 17:15:49 -994.635049 17.346715 BFGS: 307 17:15:50 -995.356220 17.251293 BFGS: 308 17:15:51 -996.086539 17.107367 BFGS: 309 17:15:51 -996.787079 17.040863 BFGS: 310 17:15:52 -997.506604 16.905478 BFGS: 311 17:15:53 -998.191043 16.861612 BFGS: 312 17:15:53 -998.898354 16.789213 BFGS: 313 17:15:54 -999.579082 16.958772 BFGS: 314 17:15:55 -1000.278546 17.136516 BFGS: 315 17:15:55 -1000.960549 17.305665 BFGS: 316 17:15:56 -1001.652866 17.478763 BFGS: 317 17:15:57 -1002.334599 17.645647 BFGS: 318 17:15:57 -1003.022737 17.814355 BFGS: 319 17:15:58 -1003.702630 17.977632 BFGS: 320 17:15:59 -1004.388728 18.143084 BFGS: 321 17:15:59 -1005.068996 18.303711 BFGS: 322 17:16:00 -1005.752834 18.465223 BFGS: 323 17:16:01 -1006.432884 18.620582 BFGS: 324 17:16:01 -1007.114704 18.778277 BFGS: 325 17:16:02 -1007.793169 18.931674 BFGS: 326 17:16:03 -1008.473664 19.085854 BFGS: 327 17:16:03 -1009.151057 19.235090 BFGS: 328 17:16:04 -1009.828284 19.387249 BFGS: 329 17:16:05 -1010.503545 19.532037 BFGS: 330 17:16:06 -1011.179482 19.677961 BFGS: 331 17:16:06 -1011.854709 19.818524 BFGS: 332 17:16:07 -1012.522821 19.956911 BFGS: 333 17:16:08 -1013.197187 20.094212 BFGS: 334 17:16:08 -1013.864835 20.228553 BFGS: 335 17:16:09 -1014.535704 20.360594 BFGS: 336 17:16:10 -1015.202167 20.489861 BFGS: 337 17:16:10 -1015.870057 20.616223 BFGS: 338 17:16:11 -1016.534345 20.739770 BFGS: 339 17:16:11 -1017.198903 20.860090 BFGS: 340 17:16:12 -1017.860620 20.977582 BFGS: 341 17:16:13 -1018.521346 21.091150 BFGS: 342 17:16:13 -1019.180215 21.201723 BFGS: 343 17:16:14 -1019.837795 21.310690 BFGS: 344 17:16:15 -1020.492678 21.413191 BFGS: 345 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17:21:56 -1489.920088 15.045446 BFGS: 822 17:21:56 -1492.633813 13.248296 BFGS: 823 17:21:57 -1495.024072 11.244347 BFGS: 824 17:21:58 -1496.989406 8.602487 BFGS: 825 17:21:58 -1498.312649 7.521707 BFGS: 826 17:21:59 -1499.152767 7.729166 BFGS: 827 17:22:00 -1500.187683 8.189497 BFGS: 828 17:22:01 -1501.179009 10.025018 BFGS: 829 17:22:01 -1502.162741 10.861523 BFGS: 830 17:22:02 -1503.061328 11.002895 BFGS: 831 17:22:02 -1503.897066 10.936513 BFGS: 832 17:22:03 -1504.665147 10.520769 BFGS: 833 17:22:03 -1505.392777 10.112460 BFGS: 834 17:22:04 -1506.074647 9.497873 BFGS: 835 17:22:05 -1506.730781 8.946976 BFGS: 836 17:22:05 -1507.357593 8.253717 BFGS: 837 17:22:06 -1507.970237 7.638342 BFGS: 838 17:22:07 -1508.565632 6.932419 BFGS: 839 17:22:07 -1509.152854 6.393042 BFGS: 840 17:22:08 -1509.727210 6.382676 BFGS: 841 17:22:08 -1510.292791 6.284967 BFGS: 842 17:22:09 -1510.845523 6.186872 BFGS: 843 17:22:09 -1511.386170 6.013828 BFGS: 844 17:22:10 -1511.910539 5.842333 BFGS: 845 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BFGS: 1299 17:25:50 -1679.567595 1.560913 BFGS: 1300 17:25:51 -1679.726692 2.282894 BFGS: 1301 17:25:51 -1679.847343 2.300499 BFGS: 1302 17:25:52 -1679.933821 2.062788 BFGS: 1303 17:25:52 -1680.007530 1.706246 BFGS: 1304 17:25:53 -1680.069618 1.277100 BFGS: 1305 17:25:53 -1680.118996 0.804237 BFGS: 1306 17:25:53 -1680.153833 0.736620 BFGS: 1307 17:25:54 -1680.173235 0.806174 BFGS: 1308 17:25:54 -1680.179228 0.808470 BFGS: 1309 17:25:55 -1680.190694 0.781543 BFGS: 1310 17:25:55 -1680.195935 0.747598 BFGS: 1311 17:25:56 -1680.200749 0.706873 BFGS: 1312 17:25:56 -1680.203881 0.689814 BFGS: 1313 17:25:57 -1680.207624 0.682892 BFGS: 1314 17:25:57 -1680.209841 0.692230 BFGS: 1315 17:25:58 -1680.211702 0.706938 BFGS: 1316 17:25:58 -1680.212768 0.714102 BFGS: 1317 17:25:59 -1680.214072 0.715592 BFGS: 1318 17:25:59 -1680.214799 0.710467 BFGS: 1319 17:26:00 -1680.215482 0.696651 BFGS: 1320 17:26:00 -1680.215770 0.691180 BFGS: 1321 17:26:01 -1680.216037 0.683189 BFGS: 1322 17:26:01 -1680.216149 0.684068 BFGS: 1323 17:26:02 -1680.216320 0.687560 BFGS: 1324 17:26:02 -1680.216372 0.690180 BFGS: 1325 17:26:03 -1680.216422 0.693149 BFGS: 1326 17:26:03 -1680.216434 0.693150 BFGS: 1327 17:26:03 -1680.216452 0.692487 BFGS: 1328 17:26:04 -1680.216456 0.692233 BFGS: 1329 17:26:04 -1680.216472 0.692165 BFGS: 1330 17:26:05 -1680.216491 0.692774 BFGS: 1331 17:26:06 -1680.216537 0.695219 BFGS: 1332 17:26:06 -1680.216617 0.699242 BFGS: 1333 17:26:06 -1680.216786 0.706060 BFGS: 1334 17:26:07 -1680.217148 0.715854 BFGS: 1335 17:26:08 -1680.217998 0.730002 BFGS: 1336 17:26:08 -1680.220036 0.748803 BFGS: 1337 17:26:08 -1680.224943 0.770001 BFGS: 1338 17:26:09 -1680.236000 0.876678 BFGS: 1339 17:26:10 -1680.256445 0.940840 BFGS: 1340 17:26:10 -1680.280024 0.789507 BFGS: 1341 17:26:10 -1680.298094 0.599504 BFGS: 1342 17:26:11 -1680.308120 0.500068 BFGS: 1343 17:26:11 -1680.309787 0.489901 BFGS: 1344 17:26:12 -1680.311112 0.482932 BFGS: 1345 17:26:12 -1680.311603 0.484535 BFGS: 1346 17:26:13 -1680.312936 0.491076 BFGS: 1347 17:26:13 -1680.313255 0.492557 BFGS: 1348 17:26:14 -1680.314075 0.493273 BFGS: 1349 17:26:15 -1680.315192 0.492875 BFGS: 1350 17:26:15 -1680.318467 0.488840 BFGS: 1351 17:26:16 -1680.326034 0.619494 BFGS: 1352 17:26:17 -1680.344749 0.901252 BFGS: 1353 17:26:17 -1680.377995 1.171392 BFGS: 1354 17:26:18 -1680.415021 1.306740 BFGS: 1355 17:26:18 -1680.451744 1.348973 BFGS: 1356 17:26:19 -1680.488520 1.338755 BFGS: 1357 17:26:19 -1680.526415 1.294190 BFGS: 1358 17:26:20 -1680.562017 1.229259 BFGS: 1359 17:26:21 -1680.595904 1.144225 BFGS: 1360 17:26:21 -1680.627650 1.043813 BFGS: 1361 17:26:22 -1680.656187 0.934920 BFGS: 1362 17:26:22 -1680.681426 0.817638 BFGS: 1363 17:26:23 -1680.702733 0.694780 BFGS: 1364 17:26:23 -1680.719864 0.569522 BFGS: 1365 17:26:24 -1680.732432 0.476073 BFGS: 1366 17:26:25 -1680.740545 0.475480 BFGS: 1367 17:26:25 -1680.744088 0.474830 BFGS: 1368 17:26:26 -1680.744462 0.475045 BFGS: 1369 17:26:27 -1680.744659 0.474128 BFGS: 1370 17:26:27 -1680.744772 0.473263 BFGS: 1371 17:26:28 -1680.744861 0.471349 BFGS: 1372 17:26:29 -1680.744904 0.470563 BFGS: 1373 17:26:29 -1680.744934 0.469234 BFGS: 1374 17:26:30 -1680.744945 0.468699 BFGS: 1375 17:26:31 -1680.744952 0.467929 BFGS: 1376 17:26:31 -1680.744953 0.467858 BFGS: 1377 17:26:32 -1680.744955 0.467726 BFGS: 1378 17:26:33 -1680.744956 0.467670 BFGS: 1379 17:26:33 -1680.744962 0.467541 BFGS: 1380 17:26:34 -1680.744973 0.467357 BFGS: 1381 17:26:34 -1680.745005 0.467038 BFGS: 1382 17:26:35 -1680.745083 0.466478 BFGS: 1383 17:26:36 -1680.745288 0.465456 BFGS: 1384 17:26:36 -1680.745819 0.463601 BFGS: 1385 17:26:37 -1680.747201 0.462993 BFGS: 1386 17:26:37 -1680.749154 0.518360 BFGS: 1387 17:26:38 -1680.751339 0.561347 BFGS: 1388 17:26:38 -1680.753735 0.591913 BFGS: 1389 17:26:39 -1680.756286 0.614653 BFGS: 1390 17:26:39 -1680.758951 0.632571 BFGS: 1391 17:26:40 -1680.761702 0.646430 BFGS: 1392 17:26:40 -1680.764521 0.657355 BFGS: 1393 17:26:41 -1680.767392 0.665981 BFGS: 1394 17:26:41 -1680.770306 0.678545 BFGS: 1395 17:26:42 -1680.773262 0.682971 BFGS: 1396 17:26:42 -1680.776247 0.686412 BFGS: 1397 17:26:43 -1680.779253 0.689144 BFGS: 1398 17:26:43 -1680.782272 0.690972 BFGS: 1399 17:26:44 -1680.785303 0.692024 BFGS: 1400 17:26:44 -1680.788340 0.692364 BFGS: 1401 17:26:45 -1680.791381 0.692079 BFGS: 1402 17:26:45 -1680.794423 0.691238 BFGS: 1403 17:26:46 -1680.797464 0.689906 BFGS: 1404 17:26:46 -1680.800501 0.688140 BFGS: 1405 17:26:47 -1680.803532 0.685990 BFGS: 1406 17:26:47 -1680.806556 0.683499 BFGS: 1407 17:26:47 -1680.809570 0.680706 BFGS: 1408 17:26:48 -1680.812574 0.677645 BFGS: 1409 17:26:48 -1680.815565 0.674347 BFGS: 1410 17:26:49 -1680.818543 0.670839 BFGS: 1411 17:26:49 -1680.821507 0.667145 BFGS: 1412 17:26:50 -1680.824456 0.663285 BFGS: 1413 17:26:50 -1680.827388 0.659280 BFGS: 1414 17:26:51 -1680.830303 0.655146 BFGS: 1415 17:26:51 -1680.833201 0.650898 BFGS: 1416 17:26:52 -1680.836080 0.646549 BFGS: 1417 17:26:52 -1680.838941 0.642110 BFGS: 1418 17:26:53 -1680.841783 0.637594 BFGS: 1419 17:26:53 -1680.844604 0.633008 BFGS: 1420 17:26:54 -1680.847406 0.628362 BFGS: 1421 17:26:55 -1680.850188 0.623662 BFGS: 1422 17:26:55 -1680.852949 0.618915 BFGS: 1423 17:26:56 -1680.855689 0.614126 BFGS: 1424 17:26:56 -1680.858409 0.609302 BFGS: 1425 17:26:57 -1680.861107 0.605111 BFGS: 1426 17:26:57 -1680.863793 0.600070 BFGS: 1427 17:26:58 -1680.866440 0.593540 BFGS: 1428 17:26:58 -1680.869064 0.588068 BFGS: 1429 17:26:58 -1680.871666 0.583249 BFGS: 1430 17:26:59 -1680.874248 0.578554 BFGS: 1431 17:26:59 -1680.876810 0.573928 BFGS: 1432 17:27:00 -1680.879351 0.569293 BFGS: 1433 17:27:01 -1680.881872 0.564634 BFGS: 1434 17:27:01 -1680.884373 0.559943 BFGS: 1435 17:27:02 -1680.886853 0.555217 BFGS: 1436 17:27:02 -1680.889311 0.550458 BFGS: 1437 17:27:03 -1680.891749 0.545669 BFGS: 1438 17:27:03 -1680.894166 0.540852 BFGS: 1439 17:27:04 -1680.896561 0.536011 BFGS: 1440 17:27:04 -1680.898934 0.531149 BFGS: 1441 17:27:05 -1680.901287 0.526268 BFGS: 1442 17:27:05 -1680.903617 0.521371 BFGS: 1443 17:27:06 -1680.905926 0.516460 BFGS: 1444 17:27:06 -1680.908221 0.511538 BFGS: 1445 17:27:07 -1680.910503 0.508702 BFGS: 1446 17:27:07 -1680.912764 0.505000 BFGS: 1447 17:27:08 -1680.915003 0.500348 BFGS: 1448 17:27:08 -1680.917220 0.495506 BFGS: 1449 17:27:09 -1680.919414 0.490521 BFGS: 1450 17:27:09 -1680.921585 0.485490 BFGS: 1451 17:27:10 -1680.923734 0.480435 BFGS: 1452 17:27:10 -1680.925861 0.475373 BFGS: 1453 17:27:11 -1680.927969 0.470311 BFGS: 1454 17:27:11 -1680.930051 0.465301 BFGS: 1455 17:27:12 -1680.932108 0.460102 BFGS: 1456 17:27:12 -1680.934144 0.455085 BFGS: 1457 17:27:13 -1680.936158 0.450164 BFGS: 1458 17:27:13 -1680.938151 0.445289 BFGS: 1459 17:27:13 -1680.940123 0.440652 BFGS: 1460 17:27:14 -1680.942074 0.435811 BFGS: 1461 17:27:14 -1680.944004 0.430982 BFGS: 1462 17:27:15 -1680.945912 0.426350 BFGS: 1463 17:27:15 -1680.947800 0.421586 BFGS: 1464 17:27:16 -1680.949666 0.416768 BFGS: 1465 17:27:16 -1680.951511 0.411973 BFGS: 1466 17:27:17 -1680.953334 0.407739 BFGS: 1467 17:27:17 -1680.955136 0.402530 BFGS: 1468 17:27:18 -1680.956916 0.397481 BFGS: 1469 17:27:18 -1680.958675 0.392592 BFGS: 1470 17:27:19 -1680.960411 0.387707 BFGS: 1471 17:27:19 -1680.962127 0.382840 BFGS: 1472 17:27:19 -1680.963820 0.377973 BFGS: 1473 17:27:20 -1680.965492 0.373108 BFGS: 1474 17:27:20 -1680.967143 0.368245 BFGS: 1475 17:27:21 -1680.968771 0.363383 BFGS: 1476 17:27:22 -1680.970378 0.358524 BFGS: 1477 17:27:22 -1680.971964 0.353669 BFGS: 1478 17:27:23 -1680.973528 0.348816 BFGS: 1479 17:27:23 -1680.975070 0.344141 BFGS: 1480 17:27:24 -1680.976591 0.339214 BFGS: 1481 17:27:25 -1680.978091 0.334392 BFGS: 1482 17:27:26 -1680.979570 0.329564 BFGS: 1483 17:27:26 -1680.981027 0.324753 BFGS: 1484 17:27:27 -1680.982462 0.319945 BFGS: 1485 17:27:27 -1680.983876 0.315142 BFGS: 1486 17:27:27 -1680.985269 0.310343 BFGS: 1487 17:27:27 -1680.986641 0.305548 BFGS: 1488 17:27:27 -1680.987992 0.300765 BFGS: 1489 17:27:27 -1680.989322 0.296031 BFGS: 1490 17:27:28 -1680.990631 0.291331 BFGS: 1491 17:27:28 -1680.991919 0.286615 BFGS: 1492 17:27:28 -1680.993185 0.281902 BFGS: 1493 17:27:28 -1680.994431 0.277187 BFGS: 1494 17:27:28 -1680.995657 0.272471 BFGS: 1495 17:27:28 -1680.996861 0.267734 BFGS: 1496 17:27:28 -1680.998044 0.263096 BFGS: 1497 17:27:28 -1680.999206 0.258440 BFGS: 1498 17:27:28 -1681.000347 0.253775 BFGS: 1499 17:27:29 -1681.001467 0.249106 BFGS: 1500 17:27:29 -1681.002567 0.244438 BFGS: 1501 17:27:29 -1681.003645 0.239773 BFGS: 1502 17:27:29 -1681.004709 0.235112 BFGS: 1503 17:27:29 -1681.005752 0.229696 BFGS: 1504 17:27:29 -1681.006771 0.225302 BFGS: 1505 17:27:29 -1681.007771 0.220819 BFGS: 1506 17:27:29 -1681.008770 0.217167 BFGS: 1507 17:27:30 -1681.009749 0.213306 BFGS: 1508 17:27:30 -1681.010707 0.209285 BFGS: 1509 17:27:30 -1681.011647 0.205147 BFGS: 1510 17:27:30 -1681.012564 0.200471 BFGS: 1511 17:27:30 -1681.013469 0.196280 BFGS: 1512 17:27:31 -1681.014361 0.192435 BFGS: 1513 17:27:32 -1681.015231 0.187707 BFGS: 1514 17:27:32 -1681.016079 0.183330 BFGS: 1515 17:27:33 -1681.016908 0.179077 BFGS: 1516 17:27:33 -1681.017716 0.174919 BFGS: 1517 17:27:34 -1681.018504 0.170797 BFGS: 1518 17:27:35 -1681.019273 0.166684 BFGS: 1519 17:27:35 -1681.020024 0.162704 BFGS: 1520 17:27:35 -1681.020755 0.158675 BFGS: 1521 17:27:36 -1681.021466 0.154562 BFGS: 1522 17:27:36 -1681.022157 0.150427 BFGS: 1523 17:27:37 -1681.022829 0.146261 BFGS: 1524 17:27:37 -1681.023481 0.142070 BFGS: 1525 17:27:38 -1681.024113 0.137854 BFGS: 1526 17:27:39 -1681.024726 0.133618 BFGS: 1527 17:27:39 -1681.025319 0.129302 BFGS: 1528 17:27:40 -1681.025893 0.125032 BFGS: 1529 17:27:40 -1681.026447 0.120760 BFGS: 1530 17:27:41 -1681.026981 0.116479 BFGS: 1531 17:27:41 -1681.027496 0.112188 BFGS: 1532 17:27:42 -1681.027996 0.107889 BFGS: 1533 17:27:43 -1681.028485 0.103489 BFGS: 1534 17:27:43 -1681.028952 0.099067 BFGS: 1535 17:27:44 -1681.029400 0.094792 BFGS: 1536 17:27:45 -1681.029830 0.090614 BFGS: 1537 17:27:45 -1681.030242 0.086633 BFGS: 1538 17:27:46 -1681.030634 0.082618 BFGS: 1539 17:27:46 -1681.031011 0.078613 BFGS: 1540 17:27:47 -1681.031374 0.075340 BFGS: 1541 17:27:48 -1681.031717 0.071721 BFGS: 1542 17:27:49 -1681.032041 0.067774 BFGS: 1543 17:27:49 -1681.032347 0.063834 BFGS: 1544 17:27:50 -1681.032634 0.059888 BFGS: 1545 17:27:51 -1681.032903 0.055959 BFGS: 1546 17:27:51 -1681.033153 0.052039 BFGS: 1547 17:27:52 -1681.033386 0.048126 BFGS: 1548 17:27:52 -1681.033605 0.043500 BFGS: 1549 17:27:53 -1681.033806 0.039445 BFGS: 1550 17:27:54 -1681.033988 0.035716 BFGS: 1551 17:27:54 -1681.034152 0.032091 BFGS: 1552 17:27:55 -1681.034313 0.028495 BFGS: 1553 17:27:55 -1681.034460 0.024866 BFGS: 1554 17:27:55 -1681.034588 0.021322 BFGS: 1555 17:27:56 -1681.034699 0.017797 BFGS: 1556 17:27:56 -1681.034792 0.014259 BFGS: 1557 17:27:57 -1681.034868 0.010691 BFGS: 1558 17:27:57 -1681.034925 0.007311 BFGS: 1559 17:27:57 -1681.034965 0.006960 BFGS: 1560 17:27:58 -1681.034988 0.007074 BFGS: 1561 17:27:58 -1681.034993 0.007531 BFGS: 1562 17:27:59 -1681.034993 0.007659 BFGS: 1563 17:27:59 -1681.034996 0.009359 BFGS: 1564 17:28:00 -1681.034997 0.009786 BFGS: 1565 17:28:00 -1681.034998 0.010013 BFGS: 1566 17:28:01 -1681.034999 0.009986 BFGS: 1567 17:28:02 -1681.035003 0.011305 BFGS: 1568 17:28:02 -1681.035009 0.012781 BFGS: 1569 17:28:03 -1681.035020 0.013389 BFGS: 1570 17:28:03 -1681.035032 0.011324 BFGS: 1571 17:28:04 -1681.035039 0.006803 BFGS: 1572 17:28:04 -1681.035042 0.002921 BFGS: 1573 17:28:05 -1681.035043 0.001059 BFGS: 1574 17:28:05 -1681.035043 0.000389 BFGS: 1575 17:28:06 -1681.035043 0.000275 BFGS: 1576 17:28:06 -1681.035043 0.000190 BFGS: 1577 17:28:07 -1681.035043 0.000098 BFGS: 1578 17:28:08 -1681.035043 0.000031 BFGS: 1579 17:28:08 -1681.035043 0.000008 BFGS: 1580 17:28:08 -1681.035043 0.000004 BFGS: 1581 17:28:09 -1681.035043 0.000002 BFGS: 1582 17:28:09 -1681.035043 0.000000 BFGS: 1583 17:28:10 -1681.035043 0.000000 BFGS: 1584 17:28:10 -1681.035043 0.000000 BFGS: 1585 17:28:10 -1681.035043 0.000000 Minimization converged after 1585 steps. Maximum force component: 7.125027799574272e-09 eV/Angstrom Maximum stress component: 1.2025681794663968e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.61778115e-31 5.68843463e-01 3.70229745e-01] [9.48183227e-31 4.31156537e-01 8.70229745e-01] [5.00000000e-01 6.88434631e-02 3.70229745e-01] [5.00000000e-01 9.31156537e-01 8.70229745e-01] [0.00000000e+00 1.03589324e-01 5.73477573e-01] [2.22287440e-30 8.96410676e-01 7.34775727e-02] [5.00000000e-01 6.03589324e-01 5.73477573e-01] [5.00000000e-01 3.96410676e-01 7.34775727e-02] [2.68654950e-01 1.15718128e-01 5.78050828e-01] [7.31345050e-01 8.84281872e-01 7.80508278e-02] [2.68654950e-01 8.84281872e-01 7.80508278e-02] [7.31345050e-01 1.15718128e-01 5.78050828e-01] [7.68654950e-01 6.15718128e-01 5.78050828e-01] [2.31345050e-01 3.84281872e-01 7.80508278e-02] [7.68654950e-01 3.84281872e-01 7.80508278e-02] [2.31345050e-01 6.15718128e-01 5.78050828e-01] [6.28712500e-01 7.16287926e-01 7.55503571e-01] [3.71287500e-01 2.83712074e-01 2.55503571e-01] [6.28712500e-01 2.83712074e-01 2.55503571e-01] [3.71287500e-01 7.16287926e-01 7.55503571e-01] [1.28712500e-01 2.16287926e-01 7.55503571e-01] [8.71287500e-01 7.83712074e-01 2.55503571e-01] [1.28712500e-01 7.83712074e-01 2.55503571e-01] [8.71287500e-01 2.16287926e-01 7.55503571e-01] [0.00000000e+00 3.12897352e-01 2.27483605e-01] [0.00000000e+00 6.87102648e-01 7.27483605e-01] [5.00000000e-01 8.12897352e-01 2.27483605e-01] [5.00000000e-01 1.87102648e-01 7.27483605e-01] [1.50748336e-01 3.57604077e-01 4.96397890e-01] [8.49251664e-01 6.42395923e-01 9.96397890e-01] [1.50748336e-01 6.42395923e-01 9.96397890e-01] [8.49251664e-01 3.57604077e-01 4.96397890e-01] [6.50748336e-01 8.57604077e-01 4.96397890e-01] [3.49251664e-01 1.42395923e-01 9.96397890e-01] [6.50748336e-01 1.42395923e-01 9.96397890e-01] [3.49251664e-01 8.57604077e-01 4.96397890e-01] [3.22362969e-01 5.67478977e-01 3.23522483e-01] [6.77637031e-01 4.32521023e-01 8.23522483e-01] [3.22362969e-01 4.32521023e-01 8.23522483e-01] [6.77637031e-01 5.67478977e-01 3.23522483e-01] [8.22362969e-01 6.74789773e-02 3.23522483e-01] [1.77637031e-01 9.32521023e-01 8.23522483e-01] [8.22362969e-01 9.32521023e-01 8.23522483e-01] [1.77637031e-01 6.74789773e-02 3.23522483e-01] [7.57153927e-36 8.22716799e-01 5.03004438e-01] [0.00000000e+00 1.77283201e-01 3.00443792e-03] [5.00000000e-01 3.22716799e-01 5.03004438e-01] [5.00000000e-01 6.77283201e-01 3.00443792e-03] [4.62965982e-36 2.44633049e-01 8.91912378e-01] [9.22709094e-36 7.55366951e-01 3.91912378e-01] [5.00000000e-01 7.44633049e-01 8.91912378e-01] [5.00000000e-01 2.55366951e-01 3.91912378e-01] [0.00000000e+00 9.06790476e-01 6.04580482e-01] [5.34972751e-36 9.32095244e-02 1.04580482e-01] [5.00000000e-01 4.06790476e-01 6.04580482e-01] [5.00000000e-01 5.93209524e-01 1.04580482e-01] [2.15143743e-36 1.07051655e-01 8.86738552e-01] [0.00000000e+00 8.92948345e-01 3.86738552e-01] [5.00000000e-01 6.07051655e-01 8.86738552e-01] [5.00000000e-01 3.92948345e-01 3.86738552e-01] [4.27368022e-01 4.40126700e-01 4.92311448e-01] [5.72631978e-01 5.59873300e-01 9.92311448e-01] [4.27368022e-01 5.59873300e-01 9.92311448e-01] [5.72631978e-01 4.40126700e-01 4.92311448e-01] [9.27368022e-01 9.40126700e-01 4.92311448e-01] [7.26319784e-02 5.98733001e-02 9.92311448e-01] [9.27368022e-01 5.98733001e-02 9.92311448e-01] [7.26319784e-02 9.40126700e-01 4.92311448e-01] [3.81520764e-01 6.77101175e-01 9.33635835e-01] [6.18479236e-01 3.22898825e-01 4.33635835e-01] [3.81520764e-01 3.22898825e-01 4.33635835e-01] [6.18479236e-01 6.77101175e-01 9.33635835e-01] [8.81520764e-01 1.77101175e-01 9.33635835e-01] [1.18479236e-01 8.22898825e-01 4.33635835e-01] [8.81520764e-01 8.22898825e-01 4.33635835e-01] [1.18479236e-01 1.77101175e-01 9.33635835e-01] [8.63799775e-01 9.60034777e-01 6.06578886e-01] [1.36200225e-01 3.99652231e-02 1.06578886e-01] [8.63799775e-01 3.99652231e-02 1.06578886e-01] [1.36200225e-01 9.60034777e-01 6.06578886e-01] [3.63799775e-01 4.60034777e-01 6.06578886e-01] [6.36200225e-01 5.39965223e-01 1.06578886e-01] [3.63799775e-01 5.39965223e-01 1.06578886e-01] [6.36200225e-01 4.60034777e-01 6.06578886e-01] [3.80412711e-01 3.25465880e-01 5.67434102e-01] [6.19587289e-01 6.74534120e-01 6.74341015e-02] [3.80412711e-01 6.74534120e-01 6.74341015e-02] [6.19587289e-01 3.25465880e-01 5.67434102e-01] [8.80412711e-01 8.25465880e-01 5.67434102e-01] [1.19587289e-01 1.74534120e-01 6.74341015e-02] [8.80412711e-01 1.74534120e-01 6.74341015e-02] [1.19587289e-01 8.25465880e-01 5.67434102e-01] [5.73953178e-01 2.05634945e-01 4.95897406e-01] [4.26046822e-01 7.94365055e-01 9.95897406e-01] [5.73953178e-01 7.94365055e-01 9.95897406e-01] [4.26046822e-01 2.05634945e-01 4.95897406e-01] [7.39531778e-02 7.05634945e-01 4.95897406e-01] [9.26046822e-01 2.94365055e-01 9.95897406e-01] [7.39531778e-02 2.94365055e-01 9.95897406e-01] [9.26046822e-01 7.05634945e-01 4.95897406e-01]] cellpar = Cell([9.089226445089459, 9.264204553568064, 9.91408375209394]) forces = [[ 0.00000000e+00 2.28007170e-09 1.92060803e-09] [-8.96266925e-31 -2.28007170e-09 1.92060803e-09] [ 0.00000000e+00 2.28007170e-09 1.92060803e-09] [ 0.00000000e+00 -2.28007170e-09 1.92060803e-09] [ 0.00000000e+00 -8.87169045e-11 -1.45931151e-10] [ 0.00000000e+00 8.87169045e-11 -1.45931151e-10] [ 0.00000000e+00 -8.87169045e-11 -1.45931151e-10] [ 0.00000000e+00 8.87169045e-11 -1.45931151e-10] [-1.45126241e-09 2.42859759e-10 -4.16035542e-10] [ 1.45126241e-09 -2.42859759e-10 -4.16035542e-10] [-1.45126241e-09 -2.42859759e-10 -4.16035542e-10] [ 1.45126241e-09 2.42859759e-10 -4.16035542e-10] [-1.45126241e-09 2.42859759e-10 -4.16035542e-10] [ 1.45126241e-09 -2.42859759e-10 -4.16035542e-10] [-1.45126241e-09 -2.42859759e-10 -4.16035542e-10] [ 1.45126241e-09 2.42859759e-10 -4.16035542e-10] [-5.96082474e-10 1.28528091e-09 -1.50693111e-09] [ 5.96082474e-10 -1.28528091e-09 -1.50693111e-09] [-5.96082474e-10 -1.28528091e-09 -1.50693111e-09] [ 5.96082474e-10 1.28528091e-09 -1.50693111e-09] [-5.96082474e-10 1.28528091e-09 -1.50693111e-09] [ 5.96082474e-10 -1.28528091e-09 -1.50693111e-09] [-5.96082474e-10 -1.28528091e-09 -1.50693111e-09] [ 5.96082474e-10 1.28528091e-09 -1.50693111e-09] [ 0.00000000e+00 -3.18123957e-09 8.55740351e-11] [ 0.00000000e+00 3.18123957e-09 8.55740351e-11] [ 0.00000000e+00 -3.18123957e-09 8.55740351e-11] [ 0.00000000e+00 3.18123957e-09 8.55740351e-11] [-1.59931350e-09 7.33845694e-10 -2.85330371e-10] [ 1.59931350e-09 -7.33845694e-10 -2.85330371e-10] [-1.59931350e-09 -7.33845694e-10 -2.85330371e-10] [ 1.59931350e-09 7.33845694e-10 -2.85330371e-10] [-1.59931350e-09 7.33845694e-10 -2.85330371e-10] [ 1.59931350e-09 -7.33845694e-10 -2.85330371e-10] [-1.59931350e-09 -7.33845694e-10 -2.85330371e-10] [ 1.59931350e-09 7.33845694e-10 -2.85330371e-10] [ 8.50178514e-10 1.46071385e-09 3.20328186e-10] [-8.50178514e-10 -1.46071385e-09 3.20328186e-10] [ 8.50178514e-10 -1.46071385e-09 3.20328186e-10] [-8.50178514e-10 1.46071385e-09 3.20328186e-10] [ 8.50178514e-10 1.46071385e-09 3.20328186e-10] [-8.50178514e-10 -1.46071385e-09 3.20328186e-10] [ 8.50178514e-10 -1.46071385e-09 3.20328186e-10] [-8.50178514e-10 1.46071385e-09 3.20328186e-10] [ 0.00000000e+00 1.07698676e-09 -4.83108370e-09] [ 7.17013540e-30 -1.07698676e-09 -4.83108370e-09] [ 0.00000000e+00 1.07698676e-09 -4.83108370e-09] [ 0.00000000e+00 -1.07698676e-09 -4.83108370e-09] [ 0.00000000e+00 5.50750272e-10 2.63469521e-09] [ 7.17013540e-30 -5.50750272e-10 2.63469521e-09] [ 0.00000000e+00 5.50750272e-10 2.63469521e-09] [ 0.00000000e+00 -5.50750272e-10 2.63469521e-09] [ 1.43402708e-29 -1.50145476e-09 3.50865735e-11] [-1.43402708e-29 1.50145476e-09 3.50865735e-11] [ 0.00000000e+00 -1.50145476e-09 3.50865735e-11] [ 0.00000000e+00 1.50145476e-09 3.50865735e-11] [ 0.00000000e+00 5.42276405e-09 5.34142775e-09] [-1.43402708e-29 -5.42276405e-09 5.34142775e-09] [ 0.00000000e+00 5.42276405e-09 5.34142775e-09] [-1.43402708e-29 -5.42276405e-09 5.34142775e-09] [-5.08377659e-10 -2.66274615e-09 -3.30371689e-09] [ 5.08377659e-10 2.66274615e-09 -3.30371689e-09] [-5.08377659e-10 2.66274615e-09 -3.30371689e-09] [ 5.08377659e-10 -2.66274615e-09 -3.30371689e-09] [-5.08377659e-10 -2.66274615e-09 -3.30371689e-09] [ 5.08377659e-10 2.66274615e-09 -3.30371689e-09] [-5.08377659e-10 2.66274615e-09 -3.30371689e-09] [ 5.08377659e-10 -2.66274615e-09 -3.30371689e-09] [ 7.12502780e-09 -8.60754737e-10 3.96877528e-09] [-7.12502780e-09 8.60754737e-10 3.96877528e-09] [ 7.12502780e-09 8.60754737e-10 3.96877528e-09] [-7.12502780e-09 -8.60754737e-10 3.96877528e-09] [ 7.12502780e-09 -8.60754737e-10 3.96877528e-09] [-7.12502780e-09 8.60754737e-10 3.96877528e-09] [ 7.12502780e-09 8.60754737e-10 3.96877528e-09] [-7.12502780e-09 -8.60754737e-10 3.96877528e-09] [ 2.78079358e-09 -4.34554822e-10 -2.34908161e-09] [-2.78079358e-09 4.34554822e-10 -2.34908161e-09] [ 2.78079358e-09 4.34554822e-10 -2.34908161e-09] [-2.78079358e-09 -4.34554822e-10 -2.34908161e-09] [ 2.78079358e-09 -4.34554822e-10 -2.34908161e-09] [-2.78079358e-09 4.34554822e-10 -2.34908161e-09] [ 2.78079358e-09 4.34554822e-10 -2.34908161e-09] [-2.78079358e-09 -4.34554822e-10 -2.34908161e-09] [-5.03228187e-10 -2.66260947e-11 9.30698977e-10] [ 5.03228187e-10 2.66260947e-11 9.30698977e-10] [-5.03228187e-10 2.66260947e-11 9.30698977e-10] [ 5.03228187e-10 -2.66260947e-11 9.30698977e-10] [-5.03228187e-10 -2.66260947e-11 9.30698977e-10] [ 5.03228187e-10 2.66260947e-11 9.30698977e-10] [-5.03228187e-10 2.66260947e-11 9.30698977e-10] [ 5.03228187e-10 -2.66260947e-11 9.30698977e-10] [-8.97809862e-10 2.25406564e-09 1.21107271e-10] [ 8.97809862e-10 -2.25406564e-09 1.21107271e-10] [-8.97809862e-10 -2.25406564e-09 1.21107271e-10] [ 8.97809862e-10 2.25406564e-09 1.21107271e-10] [-8.97809862e-10 2.25406564e-09 1.21107271e-10] [ 8.97809862e-10 -2.25406564e-09 1.21107271e-10] [-8.97809862e-10 -2.25406564e-09 1.21107271e-10] [ 8.97809862e-10 2.25406564e-09 1.21107271e-10]] stress = [1.20256818e-10 1.11736259e-10 1.77162665e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -16.810350432339543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0