element(s): ['H', 'Si'] AFLOW prototype label: A4B_mP20_14_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1198', '0.42040324', '0.63590172', '142.0989', '0.073948429', '0.56999054', '0.26972936', '0.30859996', '0.87492417', '0.72596794', '0.41282909', '0.42207058', '0.71969925', '0.20159378', '0.42637278', '0.73536999', '0.24890187', '0.57414252', '0.61289626'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'Si'] representative atom coordinates = [[0.92605157 0.56999054 0.80421907] [0.69140004 0.87492417 0.58263202] [0.58717091 0.42207058 0.69312984] [0.79840622 0.42637278 0.46622379] [0.75109813 0.57414252 0.63600561]] spacegroup = 14 cell = [[7.04, 0, 0], [0, 4.6748, 0], [-1.7107377394851, 0, 6.8610372099779]] ========================================= Step Time Energy fmax BFGS: 0 15:48:28 -62.313302 5.635276 BFGS: 1 15:48:28 -65.782308 2.308432 BFGS: 2 15:48:28 -65.930788 2.694618 BFGS: 3 15:48:28 -66.126041 1.721340 BFGS: 4 15:48:28 -66.007779 3.219232 BFGS: 5 15:48:28 -66.202539 0.796065 BFGS: 6 15:48:28 -66.231124 0.856034 BFGS: 7 15:48:28 -66.325287 1.363875 BFGS: 8 15:48:28 -66.423646 1.743209 BFGS: 9 15:48:28 -66.526377 2.024636 BFGS: 10 15:48:28 -66.627149 2.300024 BFGS: 11 15:48:28 -66.766753 2.276953 BFGS: 12 15:48:28 -66.890067 2.584718 BFGS: 13 15:48:28 -67.031154 2.581269 BFGS: 14 15:48:28 -67.187303 2.657052 BFGS: 15 15:48:28 -67.357834 2.437418 BFGS: 16 15:48:28 -67.484199 3.427049 BFGS: 17 15:48:28 -67.713542 2.913777 BFGS: 18 15:48:28 -67.951264 2.274062 BFGS: 19 15:48:28 -68.184900 1.963645 BFGS: 20 15:48:28 -68.432672 1.816870 BFGS: 21 15:48:28 -68.705617 1.753053 BFGS: 22 15:48:28 -69.012378 1.734919 BFGS: 23 15:48:28 -69.363950 1.748458 BFGS: 24 15:48:29 -69.775140 1.794314 BFGS: 25 15:48:29 -70.268905 1.873350 BFGS: 26 15:48:29 -70.877828 2.000958 BFGS: 27 15:48:29 -71.652170 2.212007 BFGS: 28 15:48:29 -72.672530 2.534349 BFGS: 29 15:48:29 -74.055109 3.039092 BFGS: 30 15:48:29 -75.926092 3.818863 BFGS: 31 15:48:29 -78.153359 4.799591 BFGS: 32 15:48:29 -80.718443 5.866812 BFGS: 33 15:48:29 -83.501286 6.655679 BFGS: 34 15:48:29 -86.160043 6.215000 BFGS: 35 15:48:29 -87.982515 3.890706 BFGS: 36 15:48:29 -88.239331 7.055604 BFGS: 37 15:48:29 -88.708084 1.062682 BFGS: 38 15:48:29 -88.827369 1.018085 BFGS: 39 15:48:29 -88.973289 1.138274 BFGS: 40 15:48:29 -89.112607 1.220575 BFGS: 41 15:48:29 -89.249536 1.410549 BFGS: 42 15:48:29 -89.387885 1.552059 BFGS: 43 15:48:29 -89.528168 1.683528 BFGS: 44 15:48:30 -89.669987 1.808768 BFGS: 45 15:48:30 -89.818667 1.934998 BFGS: 46 15:48:30 -89.980663 2.014996 BFGS: 47 15:48:30 -90.160289 2.074507 BFGS: 48 15:48:30 -90.360146 2.092053 BFGS: 49 15:48:30 -90.582030 2.083918 BFGS: 50 15:48:30 -90.827213 2.041897 BFGS: 51 15:48:30 -91.096337 1.976290 BFGS: 52 15:48:30 -91.390086 1.904654 BFGS: 53 15:48:30 -91.709190 1.964216 BFGS: 54 15:48:30 -92.054383 2.027965 BFGS: 55 15:48:30 -92.427450 2.097185 BFGS: 56 15:48:30 -92.830171 2.168983 BFGS: 57 15:48:30 -93.263191 2.245856 BFGS: 58 15:48:30 -93.729315 2.333219 BFGS: 59 15:48:30 -94.232946 2.429493 BFGS: 60 15:48:30 -94.775549 2.529754 BFGS: 61 15:48:30 -95.361426 2.638931 BFGS: 62 15:48:30 -95.995518 2.760350 BFGS: 63 15:48:31 -96.685552 2.890678 BFGS: 64 15:48:31 -97.437725 3.034776 BFGS: 65 15:48:31 -98.259319 3.193995 BFGS: 66 15:48:31 -99.160073 3.368919 BFGS: 67 15:48:31 -100.152005 3.563066 BFGS: 68 15:48:31 -101.248296 3.776517 BFGS: 69 15:48:31 -102.465680 4.019352 BFGS: 70 15:48:31 -103.821350 4.278964 BFGS: 71 15:48:31 -105.343769 4.568429 BFGS: 72 15:48:31 -107.063841 4.889623 BFGS: 73 15:48:31 -109.022556 5.239163 BFGS: 74 15:48:31 -111.281322 5.627015 BFGS: 75 15:48:31 -113.925333 6.053350 BFGS: 76 15:48:31 -116.905101 6.835789 BFGS: 77 15:48:31 -120.120679 8.172482 BFGS: 78 15:48:31 -123.625659 9.818590 BFGS: 79 15:48:31 -127.572882 12.025947 BFGS: 80 15:48:31 -132.362310 15.150933 BFGS: 81 15:48:31 -138.196814 18.467073 BFGS: 82 15:48:31 -143.847101 19.441848 BFGS: 83 15:48:31 -149.167231 12.616597 BFGS: 84 15:48:31 -151.277128 8.638218 BFGS: 85 15:48:31 -152.810441 8.797986 BFGS: 86 15:48:31 -154.314235 8.980819 BFGS: 87 15:48:31 -155.794748 9.103004 BFGS: 88 15:48:31 -157.505742 9.451198 BFGS: 89 15:48:31 -159.136525 9.706714 BFGS: 90 15:48:31 -160.752980 9.936798 BFGS: 91 15:48:31 -162.353601 10.119660 BFGS: 92 15:48:31 -163.941517 10.262372 BFGS: 93 15:48:32 -165.520041 10.348015 BFGS: 94 15:48:32 -167.095006 10.376790 BFGS: 95 15:48:32 -168.676580 10.352104 BFGS: 96 15:48:32 -170.269661 10.264634 BFGS: 97 15:48:32 -171.879475 10.111396 BFGS: 98 15:48:32 -173.504242 9.878782 BFGS: 99 15:48:32 -175.120525 9.557920 BFGS: 100 15:48:32 -176.682474 9.124011 BFGS: 101 15:48:32 -178.147027 8.585548 BFGS: 102 15:48:32 -179.508043 8.792406 BFGS: 103 15:48:32 -180.869458 10.127350 BFGS: 104 15:48:32 -182.307422 11.775662 BFGS: 105 15:48:32 -184.385262 14.485047 BFGS: 106 15:48:32 -187.260222 16.989896 BFGS: 107 15:48:32 -188.039477 28.547935 BFGS: 108 15:48:33 -189.974171 16.566638 BFGS: 109 15:48:33 -190.813146 16.582689 BFGS: 110 15:48:33 -191.523248 15.563556 BFGS: 111 15:48:33 -192.234185 14.914287 BFGS: 112 15:48:33 -192.888213 13.945572 BFGS: 113 15:48:33 -193.568937 12.887431 BFGS: 114 15:48:33 -194.278641 11.777822 BFGS: 115 15:48:33 -194.974620 11.077966 BFGS: 116 15:48:33 -195.659963 10.895293 BFGS: 117 15:48:33 -196.338468 10.759272 BFGS: 118 15:48:33 -197.014739 10.668260 BFGS: 119 15:48:33 -197.690480 10.611705 BFGS: 120 15:48:33 -198.367200 10.601803 BFGS: 121 15:48:33 -199.043336 10.844057 BFGS: 122 15:48:33 -199.721101 11.677232 BFGS: 123 15:48:33 -200.407312 12.509328 BFGS: 124 15:48:33 -201.121271 13.336305 BFGS: 125 15:48:33 -201.906762 14.186117 BFGS: 126 15:48:33 -202.876754 15.092494 BFGS: 127 15:48:33 -204.400253 16.187163 BFGS: 128 15:48:33 -206.933776 17.358096 BFGS: 129 15:48:34 -210.918045 18.287037 BFGS: 130 15:48:34 -216.219539 18.712659 BFGS: 131 15:48:34 -218.249759 18.692559 BFGS: 132 15:48:34 -219.657824 18.718004 BFGS: 133 15:48:34 -220.501626 18.684001 BFGS: 134 15:48:34 -221.367392 18.580043 BFGS: 135 15:48:34 -222.230545 18.422562 BFGS: 136 15:48:34 -223.080351 19.458539 BFGS: 137 15:48:34 -223.922371 21.569927 BFGS: 138 15:48:34 -224.766698 23.479209 BFGS: 139 15:48:34 -225.620126 25.029516 BFGS: 140 15:48:34 -226.484222 26.263437 BFGS: 141 15:48:34 -227.356448 27.205322 BFGS: 142 15:48:34 -228.231761 27.861703 BFGS: 143 15:48:34 -229.106991 28.219883 BFGS: 144 15:48:34 -230.003139 27.851584 BFGS: 145 15:48:34 -230.941748 28.296425 BFGS: 146 15:48:34 -231.869249 28.670299 BFGS: 147 15:48:34 -232.817018 28.427136 BFGS: 148 15:48:34 -233.915563 27.175106 BFGS: 149 15:48:34 -235.222405 24.832323 BFGS: 150 15:48:34 -236.689430 23.152045 BFGS: 151 15:48:34 -238.181669 21.242824 BFGS: 152 15:48:34 -239.558577 19.401213 BFGS: 153 15:48:35 -240.811644 17.270086 BFGS: 154 15:48:35 -241.914237 15.872738 BFGS: 155 15:48:35 -242.936263 15.638205 BFGS: 156 15:48:35 -243.932532 15.366369 BFGS: 157 15:48:35 -244.935485 15.046527 BFGS: 158 15:48:35 -245.965926 14.675214 BFGS: 159 15:48:35 -247.042192 14.243815 BFGS: 160 15:48:35 -248.185272 13.736188 BFGS: 161 15:48:35 -249.425425 13.104221 BFGS: 162 15:48:35 -250.818361 12.296790 BFGS: 163 15:48:35 -252.473814 11.334190 BFGS: 164 15:48:35 -254.605722 10.568340 BFGS: 165 15:48:35 -256.832181 10.941186 BFGS: 166 15:48:35 -259.012984 12.487437 BFGS: 167 15:48:35 -261.205132 15.060176 BFGS: 168 15:48:35 -263.377913 17.596584 BFGS: 169 15:48:35 -265.423646 19.576600 BFGS: 170 15:48:35 -267.197084 20.174798 BFGS: 171 15:48:35 -269.167682 20.187849 BFGS: 172 15:48:36 -271.186648 19.907273 BFGS: 173 15:48:36 -273.314514 19.305863 BFGS: 174 15:48:36 -275.292308 18.655170 BFGS: 175 15:48:36 -277.309828 17.572772 BFGS: 176 15:48:36 -279.173594 16.529366 BFGS: 177 15:48:36 -281.319786 15.419826 BFGS: 178 15:48:36 -283.468339 14.743003 BFGS: 179 15:48:36 -285.803934 14.504508 BFGS: 180 15:48:36 -288.765266 14.695438 BFGS: 181 15:48:36 -291.749335 15.096171 BFGS: 182 15:48:36 -294.707362 15.388742 BFGS: 183 15:48:36 -297.495531 15.670396 BFGS: 184 15:48:36 -300.087875 15.738304 BFGS: 185 15:48:36 -302.429491 15.826685 BFGS: 186 15:48:36 -304.722040 15.707299 BFGS: 187 15:48:36 -307.032759 15.438536 BFGS: 188 15:48:36 -309.297380 14.818130 BFGS: 189 15:48:36 -311.135018 14.324181 BFGS: 190 15:48:37 -312.820736 14.083238 BFGS: 191 15:48:37 -314.414588 13.782954 BFGS: 192 15:48:37 -315.979259 13.510047 BFGS: 193 15:48:37 -317.496167 13.198656 BFGS: 194 15:48:37 -319.001166 12.953192 BFGS: 195 15:48:37 -320.466990 12.686788 BFGS: 196 15:48:37 -321.921581 12.783671 BFGS: 197 15:48:37 -323.340921 13.114679 BFGS: 198 15:48:37 -324.745778 13.427891 BFGS: 199 15:48:37 -326.120469 13.792137 BFGS: 200 15:48:37 -327.480062 14.155849 BFGS: 201 15:48:37 -328.814624 14.575145 BFGS: 202 15:48:38 -330.135684 15.000055 BFGS: 203 15:48:38 -331.436669 15.473885 BFGS: 204 15:48:38 -332.726937 15.950674 BFGS: 205 15:48:38 -334.001257 16.476977 BFGS: 206 15:48:38 -335.267123 16.984005 BFGS: 207 15:48:38 -336.520367 17.532389 BFGS: 208 15:48:39 -337.766359 18.038007 BFGS: 209 15:48:39 -339.001544 18.584510 BFGS: 210 15:48:39 -340.230715 19.099103 BFGS: 211 15:48:39 -341.447805 19.606420 BFGS: 212 15:48:39 -342.662438 20.086305 BFGS: 213 15:48:40 -343.868714 20.576397 BFGS: 214 15:48:40 -345.073478 21.013164 BFGS: 215 15:48:40 -346.271011 21.475433 BFGS: 216 15:48:40 -347.468157 21.865730 BFGS: 217 15:48:41 -348.661326 22.283571 BFGS: 218 15:48:41 -349.856882 22.632616 BFGS: 219 15:48:41 -351.048161 23.025801 BFGS: 220 15:48:41 -352.242236 23.339209 BFGS: 221 15:48:42 -353.430654 23.693727 BFGS: 222 15:48:42 -354.622940 23.938214 BFGS: 223 15:48:42 -355.807471 24.242024 BFGS: 224 15:48:42 -356.996579 24.384383 BFGS: 225 15:48:42 -358.175038 24.589631 BFGS: 226 15:48:43 -359.358400 24.584885 BFGS: 227 15:48:43 -360.527652 24.645892 BFGS: 228 15:48:43 -361.700481 24.445760 BFGS: 229 15:48:43 -362.853721 24.299915 BFGS: 230 15:48:44 -364.005312 23.844159 BFGS: 231 15:48:44 -365.127830 23.435788 BFGS: 232 15:48:44 -366.240055 22.682843 BFGS: 233 15:48:44 -367.311747 21.980862 BFGS: 234 15:48:45 -368.361724 20.916138 BFGS: 235 15:48:45 -369.360494 19.931644 BFGS: 236 15:48:45 -370.337713 19.180395 BFGS: 237 15:48:46 -371.271257 18.967250 BFGS: 238 15:48:46 -372.208877 18.764953 BFGS: 239 15:48:46 -373.129162 18.212633 BFGS: 240 15:48:47 -374.094216 18.450146 BFGS: 241 15:48:47 -375.069835 17.995031 BFGS: 242 15:48:47 -376.106085 18.456346 BFGS: 243 15:48:47 -377.159016 18.259132 BFGS: 244 15:48:47 -378.246770 18.804606 BFGS: 245 15:48:47 -379.352453 19.147245 BFGS: 246 15:48:47 -380.474139 19.906100 BFGS: 247 15:48:47 -381.602263 20.784504 BFGS: 248 15:48:47 -382.744887 21.845227 BFGS: 249 15:48:47 -383.894421 23.030541 BFGS: 250 15:48:47 -385.036869 24.448819 BFGS: 251 15:48:48 -385.870024 25.175974 BFGS: 252 15:48:48 -386.626129 25.742061 BFGS: 253 15:48:48 -387.337565 26.435382 BFGS: 254 15:48:49 -388.010995 27.009778 BFGS: 255 15:48:49 -388.691860 27.594646 BFGS: 256 15:48:49 -389.417692 28.178951 BFGS: 257 15:48:49 -390.262914 28.842122 BFGS: 258 15:48:49 -391.376597 29.693632 BFGS: 259 15:48:50 -392.653481 30.772156 BFGS: 260 15:48:50 -393.975946 32.571575 BFGS: 261 15:48:50 -395.435048 36.279992 BFGS: 262 15:48:50 -397.050026 39.286104 BFGS: 263 15:48:50 -398.880097 40.202505 BFGS: 264 15:48:51 -400.556604 37.992911 BFGS: 265 15:48:51 -402.251808 34.500352 BFGS: 266 15:48:51 -403.964169 32.287569 BFGS: 267 15:48:51 -405.820876 32.560129 BFGS: 268 15:48:52 -407.419577 31.503583 BFGS: 269 15:48:52 -409.476374 31.679336 BFGS: 270 15:48:52 -411.466004 31.589227 BFGS: 271 15:48:53 -413.559978 31.695104 BFGS: 272 15:48:53 -415.739883 31.829378 BFGS: 273 15:48:53 -417.999750 31.969163 BFGS: 274 15:48:53 -420.151411 32.001939 BFGS: 275 15:48:54 -422.135991 31.907368 BFGS: 276 15:48:54 -423.946132 31.660838 BFGS: 277 15:48:54 -425.578159 31.291512 BFGS: 278 15:48:55 -427.050664 30.845088 BFGS: 279 15:48:55 -428.393777 30.365106 BFGS: 280 15:48:55 -429.635884 29.885167 BFGS: 281 15:48:55 -430.805437 29.431626 BFGS: 282 15:48:55 -431.923160 29.003705 BFGS: 283 15:48:55 -433.004115 28.614140 BFGS: 284 15:48:55 -434.058295 28.260026 BFGS: 285 15:48:56 -435.095244 27.944053 BFGS: 286 15:48:56 -436.122700 27.663146 BFGS: 287 15:48:56 -437.138173 27.401615 BFGS: 288 15:48:56 -438.151790 27.172090 BFGS: 289 15:48:56 -439.155290 26.949518 BFGS: 290 15:48:57 -440.159495 26.735786 BFGS: 291 15:48:57 -441.149041 26.498701 BFGS: 292 15:48:57 -442.140945 26.259396 BFGS: 293 15:48:57 -443.106933 26.170648 BFGS: 294 15:48:58 -444.081181 25.664916 BFGS: 295 15:48:58 -445.010818 26.128916 BFGS: 296 15:48:58 -445.965265 25.068904 BFGS: 297 15:48:58 -446.855031 25.731782 BFGS: 298 15:48:58 -447.750222 24.696482 BFGS: 299 15:48:59 -448.609148 24.935515 BFGS: 300 15:48:59 -449.442862 24.254849 BFGS: 301 15:48:59 -450.259794 24.104977 BFGS: 302 15:48:59 -451.039982 23.554684 BFGS: 303 15:48:59 -451.804910 23.212988 BFGS: 304 15:49:00 -452.541267 22.663179 BFGS: 305 15:49:00 -453.262935 22.228501 BFGS: 306 15:49:00 -453.963411 21.669459 BFGS: 307 15:49:00 -454.650377 21.193417 BFGS: 308 15:49:01 -455.316186 20.611693 BFGS: 309 15:49:01 -455.975279 20.092621 BFGS: 310 15:49:01 -456.614023 19.486500 BFGS: 311 15:49:01 -457.251844 18.940153 BFGS: 312 15:49:01 -457.867941 18.328258 BFGS: 313 15:49:02 -458.478130 17.767620 BFGS: 314 15:49:02 -459.073810 17.173766 BFGS: 315 15:49:02 -459.666183 16.583105 BFGS: 316 15:49:02 -460.250077 15.993332 BFGS: 317 15:49:03 -460.832232 15.397677 BFGS: 318 15:49:03 -461.410489 14.833199 BFGS: 319 15:49:03 -461.985631 14.264531 BFGS: 320 15:49:04 -462.562701 13.739058 BFGS: 321 15:49:04 -463.131211 13.235769 BFGS: 322 15:49:04 -463.699803 12.775374 BFGS: 323 15:49:04 -464.261301 12.768749 BFGS: 324 15:49:05 -464.820509 12.863551 BFGS: 325 15:49:05 -465.372912 12.999392 BFGS: 326 15:49:05 -465.920446 12.968185 BFGS: 327 15:49:05 -466.460599 13.132401 BFGS: 328 15:49:05 -466.991862 12.939937 BFGS: 329 15:49:05 -467.516445 13.088556 BFGS: 330 15:49:06 -468.033111 12.936534 BFGS: 331 15:49:06 -468.545305 12.942366 BFGS: 332 15:49:06 -469.053035 12.835832 BFGS: 333 15:49:06 -469.556698 12.775819 BFGS: 334 15:49:06 -470.057492 12.686357 BFGS: 335 15:49:06 -470.555455 12.619004 BFGS: 336 15:49:06 -471.051594 12.544184 BFGS: 337 15:49:06 -471.547279 12.479863 BFGS: 338 15:49:07 -472.041723 12.427069 BFGS: 339 15:49:07 -472.536805 12.379878 BFGS: 340 15:49:07 -473.031705 12.355922 BFGS: 341 15:49:07 -473.519223 12.324744 BFGS: 342 15:49:07 -473.997172 12.714547 BFGS: 343 15:49:07 -474.467452 13.131698 BFGS: 344 15:49:08 -474.926787 13.565612 BFGS: 345 15:49:08 -475.378471 13.988162 BFGS: 346 15:49:08 -475.824508 14.425521 BFGS: 347 15:49:08 -476.269642 14.871294 BFGS: 348 15:49:08 -476.714013 15.334366 BFGS: 349 15:49:08 -477.158608 15.828535 BFGS: 350 15:49:08 -477.614811 16.340614 BFGS: 351 15:49:09 -478.083806 16.888282 BFGS: 352 15:49:09 -478.570058 17.452654 BFGS: 353 15:49:09 -479.072209 18.045399 BFGS: 354 15:49:09 -479.571506 18.624021 BFGS: 355 15:49:09 -480.066228 19.197832 BFGS: 356 15:49:09 -480.556558 19.742579 BFGS: 357 15:49:09 -481.041860 20.275400 BFGS: 358 15:49:09 -481.522346 20.780349 BFGS: 359 15:49:10 -481.996928 21.270301 BFGS: 360 15:49:10 -482.466181 21.730900 BFGS: 361 15:49:10 -482.930006 22.172249 BFGS: 362 15:49:10 -483.388528 22.588936 BFGS: 363 15:49:10 -483.842694 22.976490 BFGS: 364 15:49:10 -484.292731 23.343038 BFGS: 365 15:49:11 -484.739129 23.682439 BFGS: 366 15:49:11 -485.182402 23.997691 BFGS: 367 15:49:11 -485.623082 24.286856 BFGS: 368 15:49:11 -486.061701 24.552080 BFGS: 369 15:49:11 -486.498667 24.795672 BFGS: 370 15:49:12 -486.934331 25.018059 BFGS: 371 15:49:12 -487.369391 25.213568 BFGS: 372 15:49:12 -487.803852 25.390653 BFGS: 373 15:49:12 -488.238015 25.545337 BFGS: 374 15:49:12 -488.672053 25.683336 BFGS: 375 15:49:12 -489.105867 25.805803 BFGS: 376 15:49:13 -489.539912 25.908215 BFGS: 377 15:49:13 -489.974060 25.996591 BFGS: 378 15:49:13 -490.408346 26.069758 BFGS: 379 15:49:13 -490.842750 26.129837 BFGS: 380 15:49:13 -491.277253 26.177047 BFGS: 381 15:49:14 -491.711816 26.212722 BFGS: 382 15:49:14 -492.146427 26.237399 BFGS: 383 15:49:14 -492.580806 26.253911 BFGS: 384 15:49:14 -493.015156 26.260429 BFGS: 385 15:49:14 -493.449727 26.256239 BFGS: 386 15:49:15 -493.883412 26.253976 BFGS: 387 15:49:15 -494.317377 26.232436 BFGS: 388 15:49:15 -494.751000 26.209812 BFGS: 389 15:49:15 -495.184374 26.177942 BFGS: 390 15:49:16 -495.617385 26.142542 BFGS: 391 15:49:16 -496.050111 26.101014 BFGS: 392 15:49:16 -496.482331 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-518.147644 12.172900 BFGS: 442 15:49:27 -518.332201 11.488148 BFGS: 443 15:49:28 -518.504443 10.755693 BFGS: 444 15:49:28 -518.661594 10.193884 BFGS: 445 15:49:28 -518.801649 9.871908 BFGS: 446 15:49:28 -518.925002 9.714693 BFGS: 447 15:49:28 -519.038539 9.499741 BFGS: 448 15:49:28 -519.127215 9.369053 BFGS: 449 15:49:28 -519.312712 9.230753 BFGS: 450 15:49:28 -519.443653 9.276394 BFGS: 451 15:49:29 -519.576517 9.307395 BFGS: 452 15:49:29 -519.720497 9.777092 BFGS: 453 15:49:29 -519.875088 10.137195 BFGS: 454 15:49:29 -520.038461 10.391999 BFGS: 455 15:49:29 -520.207204 10.546860 BFGS: 456 15:49:29 -520.375845 10.619037 BFGS: 457 15:49:29 -520.540164 10.600895 BFGS: 458 15:49:29 -520.694165 10.498415 BFGS: 459 15:49:30 -520.831899 10.281916 BFGS: 460 15:49:30 -520.952617 9.870330 BFGS: 461 15:49:30 -521.045843 9.352137 BFGS: 462 15:49:30 -521.150690 8.873692 BFGS: 463 15:49:30 -521.384541 8.585419 BFGS: 464 15:49:30 -521.637107 9.849610 BFGS: 465 15:49:30 -521.955121 9.694315 BFGS: 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10.153203 BFGS: 516 15:49:38 -526.859962 10.364969 BFGS: 517 15:49:39 -527.000417 10.637926 BFGS: 518 15:49:39 -527.142270 10.885994 BFGS: 519 15:49:39 -527.285609 11.243076 BFGS: 520 15:49:39 -527.418948 11.573421 BFGS: 521 15:49:39 -527.538648 11.803827 BFGS: 522 15:49:39 -527.628288 11.969908 BFGS: 523 15:49:39 -527.687231 11.876126 BFGS: 524 15:49:40 -527.707629 12.313349 BFGS: 525 15:49:40 -527.725311 12.272730 BFGS: 526 15:49:40 -527.737184 12.269115 BFGS: 527 15:49:40 -527.744913 12.195904 BFGS: 528 15:49:40 -527.748805 12.131406 BFGS: 529 15:49:40 -527.779119 11.566439 BFGS: 530 15:49:40 -527.817600 11.825576 BFGS: 531 15:49:41 -527.928083 12.979494 BFGS: 532 15:49:41 -528.061973 13.683782 BFGS: 533 15:49:41 -528.219244 14.111604 BFGS: 534 15:49:41 -528.399078 14.319112 BFGS: 535 15:49:41 -528.594927 14.374131 BFGS: 536 15:49:41 -528.804144 14.314617 BFGS: 537 15:49:41 -529.020122 14.169380 BFGS: 538 15:49:42 -529.242305 13.975605 BFGS: 539 15:49:42 -529.461658 13.759944 BFGS: 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-532.786745 19.856202 BFGS: 565 15:49:45 -532.796358 19.609244 BFGS: 566 15:49:45 -532.805371 19.391857 BFGS: 567 15:49:45 -532.810554 18.993690 BFGS: 568 15:49:46 -532.813642 18.925297 BFGS: 569 15:49:46 -532.815396 18.747984 BFGS: 570 15:49:46 -532.816186 18.777715 BFGS: 571 15:49:46 -532.816592 18.781606 BFGS: 572 15:49:46 -532.816754 18.783643 BFGS: 573 15:49:46 -532.816930 18.768683 BFGS: 574 15:49:46 -532.817003 18.763885 BFGS: 575 15:49:46 -532.817333 18.734381 BFGS: 576 15:49:47 -532.817725 18.620867 BFGS: 577 15:49:47 -532.818236 18.621884 BFGS: 578 15:49:47 -532.828598 18.810467 BFGS: 579 15:49:47 -532.847060 18.766124 BFGS: 580 15:49:47 -532.882406 18.849050 BFGS: 581 15:49:47 -532.940963 18.825412 BFGS: 582 15:49:47 -533.025375 18.821984 BFGS: 583 15:49:47 -533.136067 18.794147 BFGS: 584 15:49:48 -533.278411 18.743667 BFGS: 585 15:49:48 -533.452662 18.666761 BFGS: 586 15:49:48 -533.670264 18.545170 BFGS: 587 15:49:48 -533.930816 18.378206 BFGS: 588 15:49:48 -534.244003 18.152344 BFGS: 589 15:49:48 -534.618401 17.850465 BFGS: 590 15:49:48 -535.055479 17.483226 BFGS: 591 15:49:49 -535.594741 16.979058 BFGS: 592 15:49:49 -536.201788 16.424064 BFGS: 593 15:49:49 -537.082938 15.452416 BFGS: 594 15:49:49 -537.811094 14.847631 BFGS: 595 15:49:49 -539.547730 13.102863 BFGS: 596 15:49:49 -540.093433 13.555876 BFGS: 597 15:49:49 -541.413319 14.488472 BFGS: 598 15:49:50 -542.480015 15.219893 BFGS: 599 15:49:50 -543.475870 15.630155 BFGS: 600 15:49:50 -544.370374 16.048218 BFGS: 601 15:49:50 -545.047658 16.080324 BFGS: 602 15:49:50 -545.681344 16.175019 BFGS: 603 15:49:50 -546.198784 16.010033 BFGS: 604 15:49:50 -546.723654 16.046969 BFGS: 605 15:49:51 -547.127554 15.815523 BFGS: 606 15:49:51 -547.548371 15.709815 BFGS: 607 15:49:51 -547.879511 15.534119 BFGS: 608 15:49:51 -548.185602 15.271880 BFGS: 609 15:49:51 -548.418273 15.199733 BFGS: 610 15:49:51 -548.584295 14.645185 BFGS: 611 15:49:51 -548.661221 15.221134 BFGS: 612 15:49:52 -548.699983 14.107772 BFGS: 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-548.866660 15.377214 BFGS: 638 15:49:55 -548.891623 15.673627 BFGS: 639 15:49:55 -548.960316 16.071102 BFGS: 640 15:49:56 -549.127999 16.390869 BFGS: 641 15:49:56 -549.530008 16.109435 BFGS: 642 15:49:56 -550.090508 14.776025 BFGS: 643 15:49:56 -550.607365 13.148311 BFGS: 644 15:49:56 -551.084152 11.399912 BFGS: 645 15:49:56 -551.519562 9.567611 BFGS: 646 15:49:56 -551.891573 7.719702 BFGS: 647 15:49:56 -552.182232 5.880728 BFGS: 648 15:49:57 -552.393582 4.008759 BFGS: 649 15:49:57 -552.505773 3.653673 BFGS: 650 15:49:57 -552.527874 3.796355 BFGS: 651 15:49:57 -552.534805 3.839660 BFGS: 652 15:49:57 -552.546079 3.991629 BFGS: 653 15:49:57 -552.555338 4.032242 BFGS: 654 15:49:57 -552.592128 4.005776 BFGS: 655 15:49:58 -552.652811 3.604537 BFGS: 656 15:49:58 -552.758192 2.799968 BFGS: 657 15:49:58 -552.841101 1.801689 BFGS: 658 15:49:58 -552.873420 0.970508 BFGS: 659 15:49:58 -552.878075 0.971903 BFGS: 660 15:49:58 -552.878546 0.945427 BFGS: 661 15:49:58 -552.878636 0.954645 BFGS: 662 15:49:59 -552.878686 0.954277 BFGS: 663 15:49:59 -552.878708 0.955027 BFGS: 664 15:49:59 -552.878718 0.955325 BFGS: 665 15:49:59 -552.878722 0.955788 BFGS: 666 15:49:59 -552.878726 0.956783 BFGS: 667 15:49:59 -552.878728 0.957375 BFGS: 668 15:49:59 -552.878744 0.959344 BFGS: 669 15:50:00 -552.878777 0.962397 BFGS: 670 15:50:00 -552.878871 0.967203 BFGS: 671 15:50:00 -552.879109 0.975398 BFGS: 672 15:50:00 -552.879742 0.986816 BFGS: 673 15:50:00 -552.881381 1.077037 BFGS: 674 15:50:00 -552.885616 1.270421 BFGS: 675 15:50:00 -552.896255 1.567262 BFGS: 676 15:50:00 -552.921359 1.952193 BFGS: 677 15:50:01 -552.972376 2.297959 BFGS: 678 15:50:01 -553.044234 2.194835 BFGS: 679 15:50:01 -553.090845 1.168831 BFGS: 680 15:50:01 -553.104717 0.310878 BFGS: 681 15:50:01 -553.106709 0.047432 BFGS: 682 15:50:01 -553.106868 0.023412 BFGS: 683 15:50:01 -553.106881 0.010321 BFGS: 684 15:50:02 -553.106882 0.004190 BFGS: 685 15:50:02 -553.106883 0.001206 BFGS: 686 15:50:02 -553.106883 0.000201 BFGS: 687 15:50:02 -553.106883 0.000096 BFGS: 688 15:50:02 -553.106883 0.000032 BFGS: 689 15:50:02 -553.106883 0.000006 BFGS: 690 15:50:02 -553.106883 0.000001 BFGS: 691 15:50:03 -553.106883 0.000000 BFGS: 692 15:50:03 -553.106883 0.000000 BFGS: 693 15:50:03 -553.106883 0.000000 BFGS: 694 15:50:03 -553.106883 0.000000 Minimization converged after 694 steps. Maximum force component: 8.191330619117428e-09 eV/Angstrom Maximum stress component: 4.6335768089144996e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si', 'Si', 'Si'] basis = [[5.44735686e-01 7.77376730e-01 6.58972275e-01] [4.55264314e-01 2.77376730e-01 8.41027725e-01] [4.55264314e-01 2.22623270e-01 3.41027725e-01] [5.44735686e-01 7.22623270e-01 1.58972275e-01] [4.55264314e-01 7.77376730e-01 3.41027725e-01] [5.44735686e-01 2.77376730e-01 1.58972275e-01] [5.44735686e-01 2.22623270e-01 6.58972275e-01] [4.55264314e-01 7.22623270e-01 8.41027725e-01] [4.44530348e-01 3.69176879e-12 7.69636646e-01] [5.55469652e-01 5.00000000e-01 7.30363354e-01] [5.55469652e-01 1.00000000e+00 2.30363354e-01] [4.44530348e-01 5.00000000e-01 2.69636646e-01] [5.03986806e-01 1.52855506e-12 5.79206199e-01] [4.96013194e-01 5.00000000e-01 9.20793801e-01] [4.96013194e-01 1.00000000e+00 4.20793801e-01] [5.03986806e-01 5.00000000e-01 7.92061990e-02] [2.31770220e-01 5.00000000e-01 7.09085916e-01] [7.68229780e-01 3.36354098e-12 7.90914084e-01] [7.68229780e-01 5.00000000e-01 2.90914084e-01] [2.31770220e-01 1.00000000e+00 2.09085916e-01]] cellpar = Cell([[2.909363873904784, 2.0026410374494476e-16, 3.1976642697220132], [-5.4950728964854917e-17, 1.9953730378790282, 6.15721653801114e-17], [-1.1513469911311633, 2.976115945081324e-17, 3.5590119684163355]]) forces = [[-3.23865725e-09 7.70718093e-10 8.48809942e-10] [ 3.23865725e-09 7.70718093e-10 -8.48809942e-10] [ 3.23865725e-09 -7.70718093e-10 -8.48809942e-10] [-3.23865725e-09 -7.70718093e-10 8.48809942e-10] [-2.67951704e-09 -3.03536142e-09 3.48844852e-09] [ 2.67951704e-09 -3.03536142e-09 -3.48844852e-09] [ 2.67951704e-09 3.03536142e-09 -3.48844852e-09] [-2.67951704e-09 3.03536142e-09 3.48844852e-09] [-2.44376759e-09 -8.19133062e-09 1.02045982e-09] [ 2.44376759e-09 -8.19133062e-09 -1.02045982e-09] [ 2.44376759e-09 8.19133062e-09 -1.02045982e-09] [-2.44376759e-09 8.19133062e-09 1.02045982e-09] [ 7.36073317e-10 4.67205869e-09 -5.68409292e-10] [-7.36073317e-10 4.67205869e-09 5.68409292e-10] [-7.36073317e-10 -4.67205869e-09 5.68409292e-10] [ 7.36073317e-10 -4.67205869e-09 -5.68409292e-10] [ 3.49248867e-09 -9.59976868e-10 -4.89649679e-09] [-3.49248867e-09 -9.59976868e-10 4.89649679e-09] [-3.49248867e-09 9.59976868e-10 4.89649679e-09] [ 3.49248867e-09 9.59976868e-10 -4.89649679e-09]] stress = [ 4.63357681e-10 -4.59800506e-10 -3.35983968e-10 1.16858336e-25 -3.94183747e-10 1.45899645e-25] energy per atom = -27.655344135939618 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A4B_mP20_14_4e_e, while relaxed is A4B_mC20_12_2ij_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.