element(s): ['H', 'Si'] AFLOW prototype label: A8B_tI18_119_efi_a Parameter names: ['a', 'c/a', 'z2', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0438', '1.3733891', '0.55416562', '0.30429834', '0.24154527', '0.12379733'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Si'] representative atom coordinates = [[0. 0. 0.55416562] [0. 0.5 0.30429834] [0.24154527 0. 0.12379733] [0. 0. 0. ]] spacegroup = 119 cell = [[5.0438, 0, 0], [0, 5.0438, 0], [0, 0, 6.9271]] ========================================= Step Time Energy fmax BFGS: 0 17:08:30 -40.624695 15.4446 BFGS: 1 17:08:30 -48.588644 15.9973 BFGS: 2 17:08:30 -33.094384 192.4529 BFGS: 3 17:08:30 -49.080431 34.0887 BFGS: 4 17:08:30 -45.034213 84.5469 BFGS: 5 17:08:30 -50.367112 11.2319 BFGS: 6 17:08:30 -50.660407 9.1201 BFGS: 7 17:08:30 -50.781631 7.1131 BFGS: 8 17:08:30 -50.850216 2.9821 BFGS: 9 17:08:30 -50.879033 0.9743 BFGS: 10 17:08:30 -50.890232 1.5207 BFGS: 11 17:08:30 -50.914386 1.9069 BFGS: 12 17:08:30 -50.947222 2.1920 BFGS: 13 17:08:30 -50.983281 2.4129 BFGS: 14 17:08:30 -51.022655 2.7888 BFGS: 15 17:08:30 -51.064357 3.0984 BFGS: 16 17:08:30 -51.107488 3.3786 BFGS: 17 17:08:31 -51.150434 3.6842 BFGS: 18 17:08:31 -51.193600 3.9747 BFGS: 19 17:08:31 -51.236427 4.2746 BFGS: 20 17:08:31 -51.279656 4.5711 BFGS: 21 17:08:31 -51.323405 4.8565 BFGS: 22 17:08:31 -51.367156 5.1401 BFGS: 23 17:08:31 -51.411088 5.4164 BFGS: 24 17:08:31 -51.455841 5.6855 BFGS: 25 17:08:31 -51.501720 5.9414 BFGS: 26 17:08:31 -51.548116 6.1928 BFGS: 27 17:08:31 -51.595236 6.4346 BFGS: 28 17:08:31 -51.643219 6.6672 BFGS: 29 17:08:31 -51.692214 6.8903 BFGS: 30 17:08:31 -51.742373 7.1035 BFGS: 31 17:08:31 -51.793853 7.3068 BFGS: 32 17:08:31 -51.846815 7.5000 BFGS: 33 17:08:31 -51.901423 7.6831 BFGS: 34 17:08:31 -51.957843 7.8562 BFGS: 35 17:08:31 -52.016241 8.0192 BFGS: 36 17:08:31 -52.076788 8.1724 BFGS: 37 17:08:31 -52.139651 8.3159 BFGS: 38 17:08:32 -52.206810 8.4571 BFGS: 39 17:08:32 -52.278101 8.5028 BFGS: 40 17:08:32 -52.352253 8.6125 BFGS: 41 17:08:32 -52.429488 8.7138 BFGS: 42 17:08:32 -52.509971 8.8066 BFGS: 43 17:08:32 -52.594705 8.8911 BFGS: 44 17:08:32 -52.684461 8.9324 BFGS: 45 17:08:32 -52.778016 8.9976 BFGS: 46 17:08:32 -52.875541 9.0562 BFGS: 47 17:08:32 -52.977192 9.1074 BFGS: 48 17:08:32 -53.083125 9.1513 BFGS: 49 17:08:32 -53.193493 9.1882 BFGS: 50 17:08:32 -53.308446 9.2182 BFGS: 51 17:08:32 -53.428136 9.2415 BFGS: 52 17:08:32 -53.552711 9.2583 BFGS: 53 17:08:32 -53.682318 9.2687 BFGS: 54 17:08:32 -53.817104 9.2729 BFGS: 55 17:08:32 -53.957215 9.2710 BFGS: 56 17:08:32 -54.102899 9.2631 BFGS: 57 17:08:32 -54.255193 9.2500 BFGS: 58 17:08:32 -54.414493 9.2221 BFGS: 59 17:08:32 -54.579722 9.1954 BFGS: 60 17:08:32 -54.751025 9.1639 BFGS: 61 17:08:32 -54.928266 9.1271 BFGS: 62 17:08:32 -55.111550 9.0849 BFGS: 63 17:08:33 -55.301501 9.0374 BFGS: 64 17:08:33 -55.498578 8.9821 BFGS: 65 17:08:33 -55.702088 8.9233 BFGS: 66 17:08:33 -55.912148 8.8597 BFGS: 67 17:08:33 -56.128900 8.8092 BFGS: 68 17:08:33 -56.353891 8.7193 BFGS: 69 17:08:33 -56.586497 8.6405 BFGS: 70 17:08:33 -56.826564 8.5562 BFGS: 71 17:08:33 -57.074484 8.4639 BFGS: 72 17:08:33 -57.330163 8.3619 BFGS: 73 17:08:33 -57.593879 8.2666 BFGS: 74 17:08:33 -57.865315 8.1622 BFGS: 75 17:08:33 -58.144630 8.0518 BFGS: 76 17:08:33 -58.431980 7.9358 BFGS: 77 17:08:33 -58.728022 7.8214 BFGS: 78 17:08:34 -59.032701 7.6892 BFGS: 79 17:08:34 -59.345942 7.5553 BFGS: 80 17:08:34 -59.668020 7.4165 BFGS: 81 17:08:34 -59.999991 7.2667 BFGS: 82 17:08:34 -60.341081 7.1147 BFGS: 83 17:08:34 -60.691479 6.9576 BFGS: 84 17:08:34 -61.052663 6.7946 BFGS: 85 17:08:34 -61.424215 6.6254 BFGS: 86 17:08:34 -61.805757 6.4494 BFGS: 87 17:08:35 -62.197529 6.2667 BFGS: 88 17:08:35 -62.601430 6.0771 BFGS: 89 17:08:35 -63.015932 5.8762 BFGS: 90 17:08:35 -63.441404 5.6707 BFGS: 91 17:08:35 -63.878154 5.4588 BFGS: 92 17:08:35 -64.326468 5.2395 BFGS: 93 17:08:35 -64.786652 5.0126 BFGS: 94 17:08:35 -65.259025 4.7777 BFGS: 95 17:08:35 -65.744105 4.5348 BFGS: 96 17:08:36 -66.240657 4.2940 BFGS: 97 17:08:36 -66.748743 4.0394 BFGS: 98 17:08:36 -67.268455 3.7749 BFGS: 99 17:08:36 -67.800333 3.8154 BFGS: 100 17:08:36 -68.344771 3.8646 BFGS: 101 17:08:36 -68.901544 3.9164 BFGS: 102 17:08:36 -69.470239 3.9675 BFGS: 103 17:08:36 -70.051198 4.0194 BFGS: 104 17:08:36 -70.645193 4.0881 BFGS: 105 17:08:37 -71.254118 4.1423 BFGS: 106 17:08:37 -71.875903 4.2294 BFGS: 107 17:08:37 -72.511593 4.3589 BFGS: 108 17:08:37 -73.162248 4.4914 BFGS: 109 17:08:37 -73.826244 4.6275 BFGS: 110 17:08:37 -74.503833 4.7676 BFGS: 111 17:08:37 -75.196075 4.9330 BFGS: 112 17:08:37 -75.902804 5.0821 BFGS: 113 17:08:37 -76.623981 5.2365 BFGS: 114 17:08:37 -77.359904 5.3961 BFGS: 115 17:08:38 -78.110915 5.5612 BFGS: 116 17:08:38 -78.877399 5.7319 BFGS: 117 17:08:38 -79.659789 5.9084 BFGS: 118 17:08:38 -80.459144 6.1000 BFGS: 119 17:08:38 -81.277041 6.2890 BFGS: 120 17:08:38 -82.114323 6.4967 BFGS: 121 17:08:38 -82.970838 6.7017 BFGS: 122 17:08:38 -83.849436 6.9104 BFGS: 123 17:08:38 -84.748250 7.1275 BFGS: 124 17:08:39 -85.668701 7.3868 BFGS: 125 17:08:39 -86.611182 7.6215 BFGS: 126 17:08:39 -87.577369 7.8653 BFGS: 127 17:08:39 -88.568759 8.1185 BFGS: 128 17:08:39 -89.587067 8.3818 BFGS: 129 17:08:39 -90.634260 8.6557 BFGS: 130 17:08:39 -91.712595 8.9409 BFGS: 131 17:08:39 -92.824675 9.2381 BFGS: 132 17:08:40 -93.973513 9.5483 BFGS: 133 17:08:40 -95.162614 9.8724 BFGS: 134 17:08:40 -96.396082 10.2115 BFGS: 135 17:08:40 -97.678752 10.5668 BFGS: 136 17:08:40 -99.016373 10.9398 BFGS: 137 17:08:40 -100.415843 11.3322 BFGS: 138 17:08:41 -101.886333 11.7620 BFGS: 139 17:08:41 -103.439434 12.2037 BFGS: 140 17:08:41 -105.089661 12.6681 BFGS: 141 17:08:41 -106.850860 13.1797 BFGS: 142 17:08:41 -108.740467 13.7112 BFGS: 143 17:08:42 -110.789961 14.2768 BFGS: 144 17:08:42 -113.036827 14.8860 BFGS: 145 17:08:42 -115.535046 15.5572 BFGS: 146 17:08:42 -118.362487 16.2804 BFGS: 147 17:08:42 -121.640721 17.0700 BFGS: 148 17:08:42 -125.541188 17.9366 BFGS: 149 17:08:43 -130.348810 18.8953 BFGS: 150 17:08:43 -136.486542 21.6231 BFGS: 151 17:08:43 -144.445830 24.1372 BFGS: 152 17:08:43 -153.856030 21.8262 BFGS: 153 17:08:44 -160.968815 18.0605 BFGS: 154 17:08:44 -165.464488 17.1449 BFGS: 155 17:08:44 -168.780173 28.4710 BFGS: 156 17:08:44 -171.648715 22.1489 BFGS: 157 17:08:44 -174.088818 18.8252 BFGS: 158 17:08:45 -176.346419 17.1950 BFGS: 159 17:08:45 -178.575659 17.1978 BFGS: 160 17:08:45 -180.743994 17.2406 BFGS: 161 17:08:45 -182.918538 17.2045 BFGS: 162 17:08:45 -185.069766 17.1321 BFGS: 163 17:08:46 -187.233250 17.0378 BFGS: 164 17:08:46 -189.380477 16.9073 BFGS: 165 17:08:46 -191.531820 16.7808 BFGS: 166 17:08:46 -193.662536 16.6270 BFGS: 167 17:08:46 -195.783705 16.4654 BFGS: 168 17:08:47 -197.881829 16.2935 BFGS: 169 17:08:47 -199.950120 16.1106 BFGS: 170 17:08:47 -201.973094 17.4993 BFGS: 171 17:08:47 -203.945107 18.8606 BFGS: 172 17:08:48 -205.852789 20.0870 BFGS: 173 17:08:48 -207.691006 21.1676 BFGS: 174 17:08:48 -209.451723 22.1147 BFGS: 175 17:08:48 -211.130130 22.9323 BFGS: 176 17:08:49 -212.721757 23.6339 BFGS: 177 17:08:49 -214.230581 24.2245 BFGS: 178 17:08:49 -215.651899 24.7176 BFGS: 179 17:08:49 -216.982903 25.1361 BFGS: 180 17:08:50 -218.230234 25.4650 BFGS: 181 17:08:50 -219.398356 25.7075 BFGS: 182 17:08:50 -220.491975 25.8607 BFGS: 183 17:08:50 -221.515003 25.9278 BFGS: 184 17:08:51 -222.469641 25.9100 BFGS: 185 17:08:51 -223.361890 25.7929 BFGS: 186 17:08:51 -224.193467 25.5655 BFGS: 187 17:08:51 -224.967807 25.2072 BFGS: 188 17:08:52 -225.686129 24.6962 BFGS: 189 17:08:52 -226.348627 24.0018 BFGS: 190 17:08:52 -226.954183 23.0816 BFGS: 191 17:08:52 -227.500226 21.8741 BFGS: 192 17:08:53 -227.982501 20.2778 BFGS: 193 17:08:53 -228.394565 18.1534 BFGS: 194 17:08:53 -228.731340 15.1251 BFGS: 195 17:08:53 -228.983833 10.1660 BFGS: 196 17:08:53 -229.130050 7.5859 BFGS: 197 17:08:54 -229.436108 2.7979 BFGS: 198 17:08:54 -229.476592 1.7148 BFGS: 199 17:08:54 -229.488933 1.2229 BFGS: 200 17:08:54 -229.492291 1.2588 BFGS: 201 17:08:54 -229.497571 1.2154 BFGS: 202 17:08:54 -229.500729 1.1598 BFGS: 203 17:08:55 -229.502839 1.1307 BFGS: 204 17:08:55 -229.503929 1.1635 BFGS: 205 17:08:55 -229.504594 1.1821 BFGS: 206 17:08:55 -229.504954 1.1951 BFGS: 207 17:08:56 -229.505091 1.1984 BFGS: 208 17:08:56 -229.505145 1.2008 BFGS: 209 17:08:56 -229.505161 1.2007 BFGS: 210 17:08:56 -229.505187 1.1997 BFGS: 211 17:08:56 -229.505207 1.1981 BFGS: 212 17:08:57 -229.505305 1.1890 BFGS: 213 17:08:57 -229.505512 1.1682 BFGS: 214 17:08:57 -229.506071 1.1096 BFGS: 215 17:08:58 -229.507343 0.9801 BFGS: 216 17:08:58 -229.510038 1.0063 BFGS: 217 17:08:58 -229.513156 1.0074 BFGS: 218 17:08:58 -229.516289 0.5099 BFGS: 219 17:08:58 -229.516865 0.1208 BFGS: 220 17:08:59 -229.516920 0.0166 BFGS: 221 17:08:59 -229.516921 0.0017 BFGS: 222 17:08:59 -229.516921 0.0002 BFGS: 223 17:08:59 -229.516921 0.0000 BFGS: 224 17:09:00 -229.516921 0.0000 BFGS: 225 17:09:00 -229.516921 0.0000 BFGS: 226 17:09:00 -229.516921 0.0000 BFGS: 227 17:09:00 -229.516921 0.0000 BFGS: 228 17:09:00 -229.516921 0.0000 Minimization converged after 228 steps. Maximum force component: 2.030433549566398e-08 eV/Angstrom Maximum stress component: 1.8619091319601907e-09 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'] basis = [[0.00000000e+00 0.00000000e+00 5.90258903e-01] [2.17024699e-32 9.37092604e-33 4.09741097e-01] [5.00000000e-01 5.00000000e-01 9.02589031e-02] [5.00000000e-01 5.00000000e-01 9.09741097e-01] [0.00000000e+00 5.00000000e-01 3.41970477e-01] [5.00000000e-01 2.83150283e-33 6.58029523e-01] [5.00000000e-01 9.30350931e-33 8.41970477e-01] [9.41032339e-33 5.00000000e-01 1.58029523e-01] [3.95412693e-01 6.06750607e-34 1.86216277e-01] [6.04587307e-01 0.00000000e+00 1.86216277e-01] [2.93741156e-33 6.04587307e-01 8.13783723e-01] [2.90636969e-33 3.95412693e-01 8.13783723e-01] [8.95412693e-01 5.00000000e-01 6.86216277e-01] [1.04587307e-01 5.00000000e-01 6.86216277e-01] [5.00000000e-01 1.04587307e-01 3.13783723e-01] [5.00000000e-01 8.95412693e-01 3.13783723e-01] [1.42544782e-32 0.00000000e+00 3.86014995e-66] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[2.856753549566064, -7.595091105199231e-35, -6.703090927267298e-37], [3.067605955434134e-35, 2.856753549566034, -1.95879708038856e-18], [3.313146060165611e-37, -2.9213870269645988e-18, 3.382357111988672]]) forces = [[ 1.98888606e-45 -1.75371963e-26 2.03043355e-08] [-1.98888606e-45 1.75371258e-26 -2.03043355e-08] [ 1.98888606e-45 -1.75371258e-26 2.03043355e-08] [-1.98888606e-45 1.75371258e-26 -2.03043355e-08] [ 9.66476991e-47 -8.52267488e-28 9.86666529e-10] [-9.66476991e-47 8.51915366e-28 -9.86666529e-10] [ 9.66476991e-47 -8.52197063e-28 9.86666529e-10] [-9.66476991e-47 8.51915366e-28 -9.86666529e-10] [ 7.01765431e-09 6.00990909e-27 -6.96865846e-09] [-7.01765431e-09 6.00990909e-27 -6.96865846e-09] [-7.46735551e-44 -7.01765431e-09 6.96865846e-09] [ 7.60387677e-44 7.01765431e-09 6.96865846e-09] [ 7.01765431e-09 6.00990909e-27 -6.96865846e-09] [-7.01765431e-09 6.00990909e-27 -6.96865846e-09] [-7.46735551e-44 -7.01765431e-09 6.96865846e-09] [ 7.60387677e-44 7.01765431e-09 6.96865846e-09] [ 1.12679060e-29 -2.99573522e-64 -2.64390319e-66] [ 9.01432476e-30 -2.39658818e-64 -2.11512255e-66]] stress = [-6.19992265e-11 -6.19992265e-11 -1.86190913e-09 3.12566065e-27 -1.91346042e-32 3.18643818e-50] energy per atom = -12.750940075061505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0