element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:23:18 -946.482291 28.151859 BFGS: 1 15:23:19 -947.155223 27.979799 BFGS: 2 15:23:20 -947.381166 27.814924 BFGS: 3 15:23:20 -947.354874 27.654325 BFGS: 4 15:23:22 -947.154150 27.497524 BFGS: 5 15:23:22 -946.847055 27.341751 BFGS: 6 15:23:23 -946.442877 27.187950 BFGS: 7 15:23:24 -945.967183 27.035500 BFGS: 8 15:23:25 -945.429347 26.884412 BFGS: 9 15:23:26 -944.809453 26.736187 BFGS: 10 15:23:28 -944.177666 26.587277 BFGS: 11 15:23:30 -943.486149 26.440426 BFGS: 12 15:23:31 -942.786022 26.293683 BFGS: 13 15:23:32 -942.057304 26.148205 BFGS: 14 15:23:33 -941.303840 26.003990 BFGS: 15 15:23:34 -940.528966 25.861006 BFGS: 16 15:23:35 -939.735181 25.719220 BFGS: 17 15:23:36 -938.924620 25.578373 BFGS: 18 15:23:38 -938.091463 25.439335 BFGS: 19 15:23:39 -937.253828 25.300945 BFGS: 20 15:23:40 -936.405004 25.163627 BFGS: 21 15:23:41 -935.546178 25.027354 BFGS: 22 15:23:42 -934.678898 24.892094 BFGS: 23 15:23:42 -933.803901 24.757830 BFGS: 24 15:23:43 -932.922031 24.624543 BFGS: 25 15:23:43 -932.034425 24.492201 BFGS: 26 15:23:44 -931.137445 24.360803 BFGS: 27 15:23:44 -930.231908 24.230347 BFGS: 28 15:23:45 -929.326816 24.100884 BFGS: 29 15:23:45 -928.422154 23.972203 BFGS: 30 15:23:46 -927.506462 23.844817 BFGS: 31 15:23:46 -926.588339 23.718352 BFGS: 32 15:23:48 -925.667582 23.592682 BFGS: 33 15:23:49 -924.753448 23.467342 BFGS: 34 15:23:50 -923.837422 23.342829 BFGS: 35 15:23:51 -922.911882 23.219577 BFGS: 36 15:23:52 -921.976532 23.097358 BFGS: 37 15:23:52 -921.048534 22.975798 BFGS: 38 15:23:53 -920.128135 22.854425 BFGS: 39 15:23:54 -919.206927 22.733808 BFGS: 40 15:23:54 -918.255732 22.615479 BFGS: 41 15:23:55 -917.329076 22.496658 BFGS: 42 15:23:55 -916.397870 22.378414 BFGS: 43 15:23:56 -915.466219 22.261218 BFGS: 44 15:23:56 -914.542655 22.144299 BFGS: 45 15:23:57 -913.602381 22.028827 BFGS: 46 15:23:58 -912.678795 21.913356 BFGS: 47 15:23:58 -911.751061 21.798802 BFGS: 48 15:23:59 -910.805400 21.685096 BFGS: 49 15:23:59 -909.882161 21.571734 BFGS: 50 15:24:00 -908.959340 21.459064 BFGS: 51 15:24:00 -908.036726 21.347081 BFGS: 52 15:24:01 -907.114314 21.235783 BFGS: 53 15:24:01 -906.192521 21.125150 BFGS: 54 15:24:02 -905.270705 21.015195 BFGS: 55 15:24:02 -904.345022 20.906000 BFGS: 56 15:24:03 -903.424222 20.797365 BFGS: 57 15:24:03 -902.503692 20.689387 BFGS: 58 15:24:03 -901.583512 20.582064 BFGS: 59 15:24:04 -900.655737 20.475716 BFGS: 60 15:24:04 -899.736508 20.369676 BFGS: 61 15:24:04 -898.817768 20.264269 BFGS: 62 15:24:05 -897.891193 20.159673 BFGS: 63 15:24:05 -896.923620 20.058444 BFGS: 64 15:24:06 -895.998147 19.954999 BFGS: 65 15:24:06 -895.081508 19.852026 BFGS: 66 15:24:06 -894.165647 19.749679 BFGS: 67 15:24:07 -893.250314 19.647949 BFGS: 68 15:24:07 -892.335563 19.546827 BFGS: 69 15:24:07 -891.421460 19.446306 BFGS: 70 15:24:08 -890.507974 19.346379 BFGS: 71 15:24:08 -889.594927 19.247050 BFGS: 72 15:24:08 -888.674218 19.148797 BFGS: 73 15:24:08 -887.762393 19.050597 BFGS: 74 15:24:09 -886.851277 18.952991 BFGS: 75 15:24:09 -885.932485 18.856235 BFGS: 76 15:24:09 -885.022652 18.759796 BFGS: 77 15:24:09 -884.109427 18.664169 BFGS: 78 15:24:09 -883.200970 18.568871 BFGS: 79 15:24:10 -882.293244 18.474130 BFGS: 80 15:24:10 -881.386087 18.379945 BFGS: 81 15:24:10 -880.479477 18.286318 BFGS: 82 15:24:10 -879.573755 18.193238 BFGS: 83 15:24:11 -878.668774 18.100700 BFGS: 84 15:24:11 -877.764423 18.008708 BFGS: 85 15:24:11 -876.860768 17.917257 BFGS: 86 15:24:11 -875.957748 17.826342 BFGS: 87 15:24:12 -875.053457 17.736006 BFGS: 88 15:24:12 -874.147766 17.646378 BFGS: 89 15:24:13 -873.246999 17.557049 BFGS: 90 15:24:13 -872.346868 17.468245 BFGS: 91 15:24:13 -871.447554 17.379956 BFGS: 92 15:24:13 -870.548956 17.292183 BFGS: 93 15:24:13 -869.642762 17.205292 BFGS: 94 15:24:13 -868.733283 17.118706 BFGS: 95 15:24:13 -867.837211 17.032458 BFGS: 96 15:24:13 -866.937675 16.946737 BFGS: 97 15:24:13 -866.043397 16.861519 BFGS: 98 15:24:13 -865.149623 16.776800 BFGS: 99 15:24:13 -864.256689 16.692571 BFGS: 100 15:24:13 -863.356279 16.608970 BFGS: 101 15:24:13 -862.440324 16.527148 BFGS: 102 15:24:14 -861.549845 16.444341 BFGS: 103 15:24:14 -860.660247 16.362016 BFGS: 104 15:24:14 -859.763227 16.280571 BFGS: 105 15:24:14 -858.875294 16.199193 BFGS: 106 15:24:14 -857.988237 16.118290 BFGS: 107 15:24:14 -857.093579 16.038230 BFGS: 108 15:24:14 -856.195804 15.958861 BFGS: 109 15:24:14 -855.311491 15.879361 BFGS: 110 15:24:14 -854.419472 15.800809 BFGS: 111 15:24:14 -853.528292 15.722291 BFGS: 112 15:24:14 -852.638140 15.644461 BFGS: 113 15:24:14 -851.748790 15.567272 BFGS: 114 15:24:14 -850.860155 15.490509 BFGS: 115 15:24:14 -849.972087 15.413931 BFGS: 116 15:24:15 -849.091351 15.337623 BFGS: 117 15:24:15 -848.205227 15.262147 BFGS: 118 15:24:15 -847.328159 15.186626 BFGS: 119 15:24:15 -846.452011 15.111549 BFGS: 120 15:24:15 -845.568500 15.037282 BFGS: 121 15:24:15 -844.685860 14.963304 BFGS: 122 15:24:15 -843.804102 14.889980 BFGS: 123 15:24:16 -842.931527 14.816632 BFGS: 124 15:24:16 -842.059791 14.743699 BFGS: 125 15:24:16 -841.184907 14.671424 BFGS: 126 15:24:16 -840.315039 14.599310 BFGS: 127 15:24:16 -839.446026 14.527607 BFGS: 128 15:24:16 -838.569852 14.456597 BFGS: 129 15:24:16 -837.702967 14.385709 BFGS: 130 15:24:16 -836.836830 14.315227 BFGS: 131 15:24:16 -835.971888 14.245137 BFGS: 132 15:24:16 -835.107786 14.175449 BFGS: 133 15:24:16 -834.244634 14.106155 BFGS: 134 15:24:16 -833.382360 14.037254 BFGS: 135 15:24:16 -832.521085 13.968743 BFGS: 136 15:24:16 -831.660724 13.900621 BFGS: 137 15:24:16 -830.801358 13.832885 BFGS: 138 15:24:16 -829.942989 13.765531 BFGS: 139 15:24:16 -829.085470 13.698560 BFGS: 140 15:24:16 -828.228898 13.631970 BFGS: 141 15:24:16 -827.373424 13.565753 BFGS: 142 15:24:16 -826.518869 13.499912 BFGS: 143 15:24:16 -825.665110 13.434444 BFGS: 144 15:24:16 -824.795825 13.370009 BFGS: 145 15:24:16 -823.944409 13.305250 BFGS: 146 15:24:16 -823.081484 13.241038 BFGS: 147 15:24:16 -822.232150 13.176915 BFGS: 148 15:24:16 -821.375488 13.113736 BFGS: 149 15:24:16 -820.528270 13.050431 BFGS: 150 15:24:16 -819.673709 12.987823 BFGS: 151 15:24:16 -818.828524 12.925245 BFGS: 152 15:24:16 -817.980002 12.863263 BFGS: 153 15:24:16 -817.132576 12.801626 BFGS: 154 15:24:16 -816.290173 12.740095 BFGS: 155 15:24:16 -815.440550 12.679115 BFGS: 156 15:24:16 -814.591775 12.618703 BFGS: 157 15:24:16 -813.744149 12.558397 BFGS: 158 15:24:16 -812.905905 12.498238 BFGS: 159 15:24:16 -812.068542 12.438414 BFGS: 160 15:24:16 -811.232222 12.378922 BFGS: 161 15:24:16 -810.388757 12.319782 BFGS: 162 15:24:16 -809.554522 12.260980 BFGS: 163 15:24:16 -808.721328 12.202495 BFGS: 164 15:24:16 -807.872657 12.144941 BFGS: 165 15:24:16 -807.041899 12.087102 BFGS: 166 15:24:16 -806.212051 12.029584 BFGS: 167 15:24:16 -805.383216 11.972381 BFGS: 168 15:24:17 -804.547105 11.915875 BFGS: 169 15:24:17 -803.720386 11.859214 BFGS: 170 15:24:17 -802.894735 11.802954 BFGS: 171 15:24:17 -802.069922 11.747012 BFGS: 172 15:24:17 -801.246268 11.691377 BFGS: 173 15:24:17 -800.407171 11.636802 BFGS: 174 15:24:17 -799.585612 11.581766 BFGS: 175 15:24:17 -798.765084 11.527043 BFGS: 176 15:24:18 -797.945700 11.472623 BFGS: 177 15:24:18 -797.119086 11.418905 BFGS: 178 15:24:18 -796.301730 11.365054 BFGS: 179 15:24:18 -795.485429 11.311514 BFGS: 180 15:24:18 -794.670293 11.258276 BFGS: 181 15:24:18 -793.847935 11.205564 BFGS: 182 15:24:18 -793.026579 11.153325 BFGS: 183 15:24:18 -792.214790 11.100965 BFGS: 184 15:24:18 -791.403937 11.048898 BFGS: 185 15:24:18 -790.594103 10.997117 BFGS: 186 15:24:18 -789.785382 10.945624 BFGS: 187 15:24:18 -788.969595 10.894468 BFGS: 188 15:24:18 -788.163095 10.843547 BFGS: 189 15:24:18 -787.357744 10.792902 BFGS: 190 15:24:18 -786.553526 10.742536 BFGS: 191 15:24:18 -785.750308 10.692446 BFGS: 192 15:24:19 -784.915225 10.644305 BFGS: 193 15:24:19 -784.114031 10.594732 BFGS: 194 15:24:19 -783.305660 10.545773 BFGS: 195 15:24:19 -782.490075 10.497073 BFGS: 196 15:24:19 -781.680312 10.448744 BFGS: 197 15:24:19 -780.883971 10.400234 BFGS: 198 15:24:19 -780.088583 10.352000 BFGS: 199 15:24:19 -779.292494 10.304143 BFGS: 200 15:24:19 -778.499367 10.256439 BFGS: 201 15:24:19 -777.699089 10.209149 BFGS: 202 15:24:19 -776.908319 10.161951 BFGS: 203 15:24:19 -776.110309 10.115409 BFGS: 204 15:24:19 -775.321631 10.068711 BFGS: 205 15:24:19 -774.530054 10.022468 BFGS: 206 15:24:19 -773.718963 9.977195 BFGS: 207 15:24:19 -772.933618 9.931300 BFGS: 208 15:24:19 -772.149445 9.885640 BFGS: 209 15:24:19 -771.358101 9.840641 BFGS: 210 15:24:19 -770.576040 9.795472 BFGS: 211 15:24:20 -769.795210 9.750537 BFGS: 212 15:24:20 -769.015365 9.705840 BFGS: 213 15:24:20 -768.236692 9.661380 BFGS: 214 15:24:20 -767.459221 9.617155 BFGS: 215 15:24:20 -766.682647 9.573169 BFGS: 216 15:24:20 -765.897529 9.373987 BFGS: 217 15:24:20 -765.132692 9.330849 BFGS: 218 15:24:20 -764.367596 9.287899 BFGS: 219 15:24:20 -763.590433 9.245668 BFGS: 220 15:24:20 -762.827174 9.357313 BFGS: 221 15:24:20 -762.062970 9.160755 BFGS: 222 15:24:20 -761.309202 9.118640 BFGS: 223 15:24:20 -760.552347 9.076798 BFGS: 224 15:24:20 -759.796823 9.035065 BFGS: 225 15:24:20 -759.040874 8.993535 BFGS: 226 15:24:20 -758.284586 8.952221 BFGS: 227 15:24:20 -757.528076 8.911124 BFGS: 228 15:24:20 -756.773389 9.021879 BFGS: 229 15:24:20 -756.017439 8.829576 BFGS: 230 15:24:20 -755.272499 8.940136 BFGS: 231 15:24:20 -754.524857 8.748882 BFGS: 232 15:24:20 -753.786936 8.859176 BFGS: 233 15:24:20 -753.045283 8.668935 BFGS: 234 15:24:20 -752.312255 8.778940 BFGS: 235 15:24:20 -751.574797 8.589801 BFGS: 236 15:24:20 -750.835638 8.550668 BFGS: 237 15:24:20 -750.101949 8.511488 BFGS: 238 15:24:20 -749.367503 8.620871 BFGS: 239 15:24:20 -748.629399 8.433667 BFGS: 240 15:24:20 -747.897155 8.230750 BFGS: 241 15:24:20 -747.170647 8.356717 BFGS: 242 15:24:20 -746.433995 8.318858 BFGS: 243 15:24:20 -745.702414 8.117488 BFGS: 244 15:24:20 -744.975947 8.080002 BFGS: 245 15:24:20 -744.234575 8.043083 BFGS: 246 15:24:20 -743.503424 8.005912 BFGS: 247 15:24:20 -742.770717 7.968930 BFGS: 248 15:24:20 -742.037155 8.093780 BFGS: 249 15:24:20 -741.304831 8.085584 BFGS: 250 15:24:20 -740.567829 7.859190 BFGS: 251 15:24:20 -739.831652 8.012416 BFGS: 252 15:24:20 -739.101111 7.787243 BFGS: 253 15:24:20 -738.369139 7.911823 BFGS: 254 15:24:20 -737.645514 7.904358 BFGS: 255 15:24:20 -736.916455 7.680847 BFGS: 256 15:24:21 -736.195027 7.832945 BFGS: 257 15:24:21 -735.470036 7.610600 BFGS: 258 15:24:21 -734.752058 7.762297 BFGS: 259 15:24:21 -734.029934 7.541084 BFGS: 260 15:24:21 -733.314072 7.692356 BFGS: 261 15:24:21 -732.587392 7.658039 BFGS: 262 15:24:21 -731.866893 7.623430 BFGS: 263 15:24:21 -731.135046 7.404799 BFGS: 264 15:24:21 -730.412276 7.527499 BFGS: 265 15:24:21 -729.692889 7.337478 BFGS: 266 15:24:21 -728.976174 7.304020 BFGS: 267 15:24:21 -728.258268 7.270707 BFGS: 268 15:24:21 -727.539542 7.237551 BFGS: 269 15:24:21 -726.807841 7.204788 BFGS: 270 15:24:21 -726.088450 7.326390 BFGS: 271 15:24:21 -725.363049 7.139672 BFGS: 272 15:24:21 -724.646925 7.107308 BFGS: 273 15:24:21 -723.926661 7.228743 BFGS: 274 15:24:21 -723.210759 7.043271 BFGS: 275 15:24:21 -722.499326 7.191377 BFGS: 276 15:24:21 -721.785460 6.979831 BFGS: 277 15:24:21 -721.076056 6.948400 BFGS: 278 15:24:21 -720.363769 7.095914 BFGS: 279 15:24:22 -719.653051 6.886030 BFGS: 280 15:24:22 -718.946693 6.855104 BFGS: 281 15:24:22 -718.239893 6.824308 BFGS: 282 15:24:22 -717.532993 6.793652 BFGS: 283 15:24:22 -716.826451 6.913432 BFGS: 284 15:24:22 -716.120320 6.732821 BFGS: 285 15:24:22 -715.418000 6.878791 BFGS: 286 15:24:22 -714.713540 6.672759 BFGS: 287 15:24:22 -714.012999 6.642999 BFGS: 288 15:24:22 -713.312422 6.613360 BFGS: 289 15:24:22 -712.611976 6.583857 BFGS: 290 15:24:22 -711.913588 6.728677 BFGS: 291 15:24:22 -711.213164 6.673119 BFGS: 292 15:24:22 -710.514715 6.496280 BFGS: 293 15:24:22 -709.810274 6.467550 BFGS: 294 15:24:22 -709.115915 6.611502 BFGS: 295 15:24:22 -708.421030 6.582584 BFGS: 296 15:24:22 -707.726897 6.657663 BFGS: 297 15:24:22 -707.031638 6.353618 BFGS: 298 15:24:22 -706.341403 6.471221 BFGS: 299 15:24:22 -705.651778 6.442999 BFGS: 300 15:24:22 -704.962397 6.269853 BFGS: 301 15:24:22 -704.275188 6.386964 BFGS: 302 15:24:22 -703.589918 6.384389 BFGS: 303 15:24:22 -702.902112 6.187364 BFGS: 304 15:24:22 -702.215690 6.160265 BFGS: 305 15:24:22 -701.523082 6.133417 BFGS: 306 15:24:22 -700.841586 6.274625 BFGS: 307 15:24:22 -700.158030 6.079683 BFGS: 308 15:24:22 -699.475810 6.053157 BFGS: 309 15:24:22 -698.796476 6.168963 BFGS: 310 15:24:22 -698.117789 6.000265 BFGS: 311 15:24:23 -697.442323 6.140339 BFGS: 312 15:24:23 -696.764950 6.089392 BFGS: 313 15:24:23 -696.089670 5.921998 BFGS: 314 15:24:23 -695.416159 6.037015 BFGS: 315 15:24:23 -694.743502 6.011026 BFGS: 316 15:24:23 -694.071342 5.844917 BFGS: 317 15:24:23 -693.400903 5.819495 BFGS: 318 15:24:23 -692.732674 6.056517 BFGS: 319 15:24:23 -692.062687 5.769025 BFGS: 320 15:24:23 -691.396225 5.744036 BFGS: 321 15:24:23 -690.730519 5.719141 BFGS: 322 15:24:23 -690.065566 5.832821 BFGS: 323 15:24:23 -689.401463 5.669680 BFGS: 324 15:24:23 -688.738809 5.645157 BFGS: 325 15:24:23 -688.076906 5.620740 BFGS: 326 15:24:23 -687.415879 5.596433 BFGS: 327 15:24:23 -686.755786 5.572240 BFGS: 328 15:24:23 -686.096515 5.684889 BFGS: 329 15:24:23 -685.431627 5.780197 BFGS: 330 15:24:23 -684.764836 5.500746 BFGS: 331 15:24:23 -684.109565 5.477084 BFGS: 332 15:24:23 -683.456711 5.612138 BFGS: 333 15:24:23 -682.801824 5.430078 BFGS: 334 15:24:23 -682.149389 5.247771 BFGS: 335 15:24:23 -681.498951 5.224931 BFGS: 336 15:24:23 -680.849344 5.202185 BFGS: 337 15:24:23 -680.201127 5.471652 BFGS: 338 15:24:23 -679.553489 5.314669 BFGS: 339 15:24:23 -678.906783 5.134628 BFGS: 340 15:24:23 -678.261865 5.112362 BFGS: 341 15:24:23 -677.617855 5.090189 BFGS: 342 15:24:23 -676.974770 5.068113 BFGS: 343 15:24:23 -676.332642 5.046138 BFGS: 344 15:24:23 -675.691952 5.179903 BFGS: 345 15:24:23 -675.043207 5.188498 BFGS: 346 15:24:23 -674.403972 4.981164 BFGS: 347 15:24:23 -673.766379 4.959639 BFGS: 348 15:24:23 -673.129624 4.938212 BFGS: 349 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9905 15:26:56 -469.464578 1.537013 BFGS: 9906 15:26:56 -469.317845 1.535123 BFGS: 9907 15:26:56 -469.375505 1.535860 BFGS: 9908 15:26:56 -469.522239 1.537748 BFGS: 9909 15:26:56 -469.433399 1.536615 BFGS: 9910 15:26:56 -469.286676 1.534722 BFGS: 9911 15:26:56 -469.344707 1.535465 BFGS: 9912 15:26:56 -469.491452 1.537356 BFGS: 9913 15:26:56 -469.402048 1.536199 BFGS: 9914 15:26:56 -469.437506 1.536667 BFGS: 9915 15:26:56 -469.416508 1.536399 BFGS: 9916 15:26:56 -469.269688 1.534507 BFGS: 9917 15:26:56 -469.327956 1.535253 BFGS: 9918 15:26:56 -469.474817 1.537143 BFGS: 9919 15:26:56 -469.385545 1.535988 BFGS: 9920 15:26:56 -469.421066 1.536457 BFGS: 9921 15:26:56 -469.399152 1.536163 BFGS: 9922 15:26:56 -469.407392 1.536269 BFGS: 9923 15:26:56 -469.553961 1.538162 BFGS: 9924 15:26:56 -469.464858 1.537022 BFGS: 9925 15:26:56 -469.318280 1.535123 BFGS: 9926 15:26:56 -469.375882 1.535864 BFGS: 9927 15:26:56 -469.522469 1.537761 BFGS: 9928 15:26:56 -469.433723 1.536622 BFGS: 9929 15:26:56 -469.287144 1.534721 BFGS: 9930 15:26:56 -469.345121 1.535467 BFGS: 9931 15:26:56 -469.491725 1.537367 BFGS: 9932 15:26:56 -469.402411 1.536205 BFGS: 9933 15:26:56 -469.437838 1.536675 BFGS: 9934 15:26:56 -469.416860 1.536406 BFGS: 9935 15:26:56 -469.270174 1.534506 BFGS: 9936 15:26:56 -469.328391 1.535254 BFGS: 9937 15:26:56 -469.475118 1.537152 BFGS: 9938 15:26:56 -469.385930 1.535994 BFGS: 9939 15:26:56 -469.421423 1.536464 BFGS: 9940 15:26:56 -469.399527 1.536169 BFGS: 9941 15:26:56 -469.407760 1.536275 BFGS: 9942 15:26:56 -469.554221 1.538175 BFGS: 9943 15:26:56 -469.465188 1.537030 BFGS: 9944 15:26:56 -469.318719 1.535125 BFGS: 9945 15:26:56 -469.376281 1.535869 BFGS: 9946 15:26:56 -469.522766 1.537771 BFGS: 9947 15:26:56 -469.434088 1.536629 BFGS: 9948 15:26:56 -469.287607 1.534722 BFGS: 9949 15:26:56 -469.345549 1.535471 BFGS: 9950 15:26:56 -469.492056 1.537376 BFGS: 9951 15:26:56 -469.402805 1.536211 BFGS: 9952 15:26:56 -469.438207 1.536682 BFGS: 9953 15:26:56 -469.417245 1.536412 BFGS: 9954 15:26:56 -469.270653 1.534507 BFGS: 9955 15:26:56 -469.328836 1.535257 BFGS: 9956 15:26:56 -469.475471 1.537161 BFGS: 9957 15:26:56 -469.386341 1.535999 BFGS: 9958 15:26:57 -469.421813 1.536471 BFGS: 9959 15:26:57 -469.399932 1.536175 BFGS: 9960 15:26:57 -469.408158 1.536281 BFGS: 9961 15:26:57 -469.554544 1.538186 BFGS: 9962 15:26:57 -469.465564 1.537038 BFGS: 9963 15:26:57 -469.319167 1.535129 BFGS: 9964 15:26:57 -469.376704 1.535874 BFGS: 9965 15:26:57 -469.523115 1.537781 BFGS: 9966 15:26:57 -469.434485 1.536636 BFGS: 9967 15:26:57 -469.288077 1.534725 BFGS: 9968 15:26:57 -469.345993 1.535476 BFGS: 9969 15:26:57 -469.492429 1.537384 BFGS: 9970 15:26:57 -469.403224 1.536217 BFGS: 9971 15:26:57 -469.438612 1.536689 BFGS: 9972 15:26:57 -469.417658 1.536419 BFGS: 9973 15:26:57 -469.271137 1.534509 BFGS: 9974 15:26:57 -469.329296 1.535262 BFGS: 9975 15:26:57 -469.475859 1.537169 BFGS: 9976 15:26:57 -469.386778 1.536005 BFGS: 9977 15:26:57 -469.422234 1.536477 BFGS: 9978 15:26:57 -469.400361 1.536181 BFGS: 9979 15:26:57 -469.408587 1.536287 BFGS: 9980 15:26:57 -469.554911 1.538195 BFGS: 9981 15:26:57 -469.465970 1.537045 BFGS: 9982 15:26:57 -469.319633 1.535133 BFGS: 9983 15:26:57 -469.377150 1.535879 BFGS: 9984 15:26:57 -469.523504 1.537789 BFGS: 9985 15:26:57 -469.434914 1.536643 BFGS: 9986 15:26:57 -469.288561 1.534728 BFGS: 9987 15:26:57 -469.346457 1.535480 BFGS: 9988 15:26:57 -469.492838 1.537393 BFGS: 9989 15:26:57 -469.403669 1.536223 BFGS: 9990 15:26:57 -469.439045 1.536696 BFGS: 9991 15:26:57 -469.418101 1.536425 BFGS: 9992 15:26:57 -469.271632 1.534512 BFGS: 9993 15:26:57 -469.329771 1.535266 BFGS: 9994 15:26:57 -469.476283 1.537177 BFGS: 9995 15:26:57 -469.387235 1.536011 BFGS: 9996 15:26:57 -469.422679 1.536484 BFGS: 9997 15:26:57 -469.400817 1.536187 BFGS: 9998 15:26:57 -469.409038 1.536294 BFGS: 9999 15:26:57 -469.555319 1.538204 BFGS: 10000 15:26:57 -469.466408 1.537053 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.6694997978874367 eV/Angstrom Maximum stress component: 0.0016582540339969381 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 8.73361159e-01] [6.66666663e-01 3.33333337e-01 8.73361159e-01] [6.66666663e-01 3.33333337e-01 1.26638841e-01] [3.33333330e-01 6.66666670e-01 1.26638841e-01] [7.90966964e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.90966970e-01 0.00000000e+00] [2.09033030e-01 2.09033036e-01 0.00000000e+00] [2.09033030e-01 3.33333361e-09 1.61902218e-33] [9.99999997e-01 2.09033036e-01 0.00000000e+00] [7.90966964e-01 7.90966970e-01 5.20084527e-34] [8.87283003e-01 7.74566016e-01 5.00000000e-01] [2.25433984e-01 1.12716997e-01 5.00000000e-01] [8.87283003e-01 1.12716997e-01 5.00000000e-01] [1.12716991e-01 2.25433991e-01 5.00000000e-01] [7.74566009e-01 8.87283009e-01 5.00000000e-01] [1.12716991e-01 8.87283009e-01 5.00000000e-01] [3.66002385e-01 3.33333361e-09 8.14774150e-01] [9.99999997e-01 3.66002391e-01 8.14774150e-01] [6.33997609e-01 6.33997615e-01 8.14774150e-01] [6.33997609e-01 3.33333361e-09 8.14774150e-01] [9.99999997e-01 6.33997615e-01 8.14774150e-01] [3.66002385e-01 3.66002391e-01 8.14774150e-01] [9.99999997e-01 3.66002391e-01 1.85225850e-01] [3.66002385e-01 3.33333361e-09 1.85225850e-01] [6.33997609e-01 6.33997615e-01 1.85225850e-01] [9.99999997e-01 6.33997615e-01 1.85225850e-01] [6.33997609e-01 3.33333361e-09 1.85225850e-01] [3.66002385e-01 3.66002391e-01 1.85225850e-01] [7.62337110e-01 5.24674229e-01 6.37944015e-01] [4.75325771e-01 2.37662890e-01 6.37944015e-01] [7.62337110e-01 2.37662890e-01 6.37944015e-01] [2.37662884e-01 4.75325778e-01 6.37944015e-01] [5.24674222e-01 7.62337116e-01 6.37944015e-01] [2.37662884e-01 7.62337116e-01 6.37944015e-01] [5.24674222e-01 7.62337116e-01 3.62055985e-01] [2.37662884e-01 4.75325778e-01 3.62055985e-01] [2.37662884e-01 7.62337116e-01 3.62055985e-01] [4.75325771e-01 2.37662890e-01 3.62055985e-01] [7.62337110e-01 5.24674229e-01 3.62055985e-01] [7.62337110e-01 2.37662890e-01 3.62055985e-01]] cellpar = Cell([[23.45159996611419, 1.865090083683231e-16, 6.809870020072514e-36], [-11.725799983057096, 20.30968133004517, -6.965717157446692e-37], [-1.8875848148008537e-35, -8.487616588216995e-35, 18.373692419991087]]) forces = [[ 2.32784506e-22 -4.47993990e-23 1.63165504e-01] [-2.71581924e-22 1.11998498e-22 1.63165504e-01] [-2.32784506e-22 4.47993990e-23 -1.63165504e-01] [ 2.71581924e-22 -1.11998498e-22 -1.63165504e-01] [ 6.69499798e-01 5.32453198e-18 1.94409192e-37] [-3.34749899e-01 5.79803833e-01 -1.98858340e-38] [-3.34749899e-01 -5.79803833e-01 -1.74523358e-37] [-6.69499798e-01 -5.32453198e-18 -1.94409192e-37] [ 3.34749899e-01 -5.79803833e-01 1.98858340e-38] [ 3.34749899e-01 5.79803833e-01 1.74523358e-37] [ 1.02562554e-17 -4.98770825e-02 -6.65127421e-39] [ 4.31948205e-02 2.49385413e-02 1.58685388e-38] [-4.31948205e-02 2.49385413e-02 -9.21726461e-39] [-1.02562554e-17 4.98770825e-02 6.65127421e-39] [-4.31948205e-02 -2.49385413e-02 -1.58685388e-38] [ 4.31948205e-02 -2.49385413e-02 9.21726461e-39] [ 5.94084869e-01 4.72470048e-18 -2.64712074e-01] [-2.97042434e-01 5.14492588e-01 -2.64712074e-01] [-2.97042434e-01 -5.14492588e-01 -2.64712074e-01] [-5.94084869e-01 -4.72470608e-18 -2.64712074e-01] [ 2.97042434e-01 -5.14492588e-01 -2.64712074e-01] [ 2.97042434e-01 5.14492588e-01 -2.64712074e-01] [-2.97042434e-01 5.14492588e-01 2.64712074e-01] [ 5.94084869e-01 4.72471728e-18 2.64712074e-01] [-2.97042434e-01 -5.14492588e-01 2.64712074e-01] [ 2.97042434e-01 -5.14492588e-01 2.64712074e-01] [-5.94084869e-01 -4.72470048e-18 2.64712074e-01] [ 2.97042434e-01 5.14492588e-01 2.64712074e-01] [-1.79599091e-18 -7.97077585e-02 2.85087285e-01] [ 6.90289438e-02 3.98538793e-02 2.85087285e-01] [-6.90289438e-02 3.98538793e-02 2.85087285e-01] [ 1.19665012e-17 7.97077585e-02 2.85087285e-01] [-6.90289438e-02 -3.98538793e-02 2.85087285e-01] [ 6.90289438e-02 -3.98538793e-02 2.85087285e-01] [-6.90289438e-02 -3.98538793e-02 -2.85087285e-01] [ 1.19665012e-17 7.97077585e-02 -2.85087285e-01] [ 6.90289438e-02 -3.98538793e-02 -2.85087285e-01] [ 6.90289438e-02 3.98538793e-02 -2.85087285e-01] [-1.19665012e-17 -7.97077585e-02 -2.85087285e-01] [-6.90289438e-02 3.98538793e-02 -2.85087285e-01]] stress = [-1.65825403e-03 -1.65825403e-03 -1.45706154e-03 -2.69002967e-40 1.90716336e-35 -1.62475633e-19] energy per atom = -11.736660198950679 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0