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 12:33:23 -40.624695 15.444638 BFGS: 1 12:33:23 -48.588644 15.997315 BFGS: 2 12:33:24 -33.094384 192.452937 BFGS: 3 12:33:24 -49.080431 34.088697 BFGS: 4 12:33:25 -45.034213 84.546869 BFGS: 5 12:33:25 -50.367112 11.231871 BFGS: 6 12:33:26 -50.660407 9.120095 BFGS: 7 12:33:26 -50.781631 7.113053 BFGS: 8 12:33:27 -50.850216 2.982097 BFGS: 9 12:33:27 -50.879033 0.974262 BFGS: 10 12:33:27 -50.890232 1.520682 BFGS: 11 12:33:28 -50.914386 1.906891 BFGS: 12 12:33:28 -50.947222 2.191953 BFGS: 13 12:33:29 -50.983281 2.412920 BFGS: 14 12:33:29 -51.022655 2.788757 BFGS: 15 12:33:30 -51.064357 3.098437 BFGS: 16 12:33:30 -51.107488 3.378550 BFGS: 17 12:33:31 -51.150434 3.684167 BFGS: 18 12:33:31 -51.193600 3.974718 BFGS: 19 12:33:32 -51.236427 4.274557 BFGS: 20 12:33:32 -51.279656 4.571090 BFGS: 21 12:33:33 -51.323405 4.856514 BFGS: 22 12:33:33 -51.367156 5.140104 BFGS: 23 12:33:34 -51.411088 5.416414 BFGS: 24 12:33:35 -51.455841 5.685518 BFGS: 25 12:33:35 -51.501720 5.941421 BFGS: 26 12:33:36 -51.548116 6.192784 BFGS: 27 12:33:36 -51.595236 6.434624 BFGS: 28 12:33:37 -51.643219 6.667226 BFGS: 29 12:33:37 -51.692214 6.890260 BFGS: 30 12:33:38 -51.742373 7.103496 BFGS: 31 12:33:38 -51.793853 7.306771 BFGS: 32 12:33:39 -51.846815 7.499988 BFGS: 33 12:33:39 -51.901423 7.683113 BFGS: 34 12:33:40 -51.957843 7.856171 BFGS: 35 12:33:40 -52.016241 8.019235 BFGS: 36 12:33:41 -52.076788 8.172423 BFGS: 37 12:33:41 -52.139651 8.315890 BFGS: 38 12:33:42 -52.206810 8.457105 BFGS: 39 12:33:42 -52.278101 8.502754 BFGS: 40 12:33:43 -52.352253 8.612502 BFGS: 41 12:33:43 -52.429488 8.713818 BFGS: 42 12:33:44 -52.509971 8.806593 BFGS: 43 12:33:44 -52.594705 8.891050 BFGS: 44 12:33:45 -52.684461 8.932437 BFGS: 45 12:33:46 -52.778016 8.997635 BFGS: 46 12:33:46 -52.875541 9.056194 BFGS: 47 12:33:47 -52.977192 9.107359 BFGS: 48 12:33:47 -53.083125 9.151287 BFGS: 49 12:33:48 -53.193493 9.188165 BFGS: 50 12:33:48 -53.308446 9.218178 BFGS: 51 12:33:49 -53.428136 9.241500 BFGS: 52 12:33:50 -53.552711 9.258295 BFGS: 53 12:33:50 -53.682318 9.268715 BFGS: 54 12:33:51 -53.817104 9.272906 BFGS: 55 12:33:51 -53.957215 9.271000 BFGS: 56 12:33:52 -54.102899 9.263119 BFGS: 57 12:33:53 -54.255193 9.249980 BFGS: 58 12:33:53 -54.414493 9.222116 BFGS: 59 12:33:54 -54.579722 9.195385 BFGS: 60 12:33:54 -54.751025 9.163894 BFGS: 61 12:33:55 -54.928266 9.127062 BFGS: 62 12:33:56 -55.111550 9.084866 BFGS: 63 12:33:56 -55.301501 9.037360 BFGS: 64 12:33:57 -55.498578 8.982108 BFGS: 65 12:33:57 -55.702088 8.923333 BFGS: 66 12:33:58 -55.912148 8.859744 BFGS: 67 12:33:58 -56.128900 8.809181 BFGS: 68 12:33:59 -56.353891 8.719341 BFGS: 69 12:34:00 -56.586497 8.640485 BFGS: 70 12:34:00 -56.826564 8.556178 BFGS: 71 12:34:01 -57.074484 8.463882 BFGS: 72 12:34:01 -57.330163 8.361923 BFGS: 73 12:34:02 -57.593879 8.266638 BFGS: 74 12:34:03 -57.865315 8.162247 BFGS: 75 12:34:03 -58.144630 8.051780 BFGS: 76 12:34:04 -58.431980 7.935780 BFGS: 77 12:34:05 -58.728022 7.821360 BFGS: 78 12:34:05 -59.032701 7.689245 BFGS: 79 12:34:06 -59.345942 7.555259 BFGS: 80 12:34:06 -59.668020 7.416462 BFGS: 81 12:34:07 -59.999991 7.266726 BFGS: 82 12:34:08 -60.341081 7.114741 BFGS: 83 12:34:08 -60.691479 6.957636 BFGS: 84 12:34:09 -61.052663 6.794568 BFGS: 85 12:34:10 -61.424215 6.625359 BFGS: 86 12:34:11 -61.805757 6.449412 BFGS: 87 12:34:11 -62.197529 6.266710 BFGS: 88 12:34:12 -62.601430 6.077136 BFGS: 89 12:34:13 -63.015932 5.876198 BFGS: 90 12:34:13 -63.441404 5.670733 BFGS: 91 12:34:14 -63.878154 5.458779 BFGS: 92 12:34:14 -64.326468 5.239536 BFGS: 93 12:34:15 -64.786652 5.012614 BFGS: 94 12:34:16 -65.259025 4.777749 BFGS: 95 12:34:17 -65.744105 4.534806 BFGS: 96 12:34:17 -66.240657 4.293965 BFGS: 97 12:34:18 -66.748743 4.039448 BFGS: 98 12:34:19 -67.268455 3.774931 BFGS: 99 12:34:20 -67.800333 3.815425 BFGS: 100 12:34:20 -68.344771 3.864598 BFGS: 101 12:34:21 -68.901544 3.916437 BFGS: 102 12:34:22 -69.470239 3.967468 BFGS: 103 12:34:23 -70.051198 4.019397 BFGS: 104 12:34:24 -70.645193 4.088114 BFGS: 105 12:34:25 -71.254118 4.142300 BFGS: 106 12:34:26 -71.875903 4.229430 BFGS: 107 12:34:27 -72.511593 4.358945 BFGS: 108 12:34:28 -73.162248 4.491430 BFGS: 109 12:34:29 -73.826244 4.627459 BFGS: 110 12:34:30 -74.503833 4.767596 BFGS: 111 12:34:31 -75.196075 4.932966 BFGS: 112 12:34:32 -75.902804 5.082120 BFGS: 113 12:34:33 -76.623981 5.236487 BFGS: 114 12:34:33 -77.359904 5.396133 BFGS: 115 12:34:34 -78.110915 5.561201 BFGS: 116 12:34:35 -78.877399 5.731878 BFGS: 117 12:34:36 -79.659789 5.908379 BFGS: 118 12:34:37 -80.459144 6.099980 BFGS: 119 12:34:38 -81.277041 6.288952 BFGS: 120 12:34:39 -82.114323 6.496728 BFGS: 121 12:34:40 -82.970838 6.701710 BFGS: 122 12:34:41 -83.849436 6.910446 BFGS: 123 12:34:42 -84.748250 7.127528 BFGS: 124 12:34:43 -85.668701 7.386805 BFGS: 125 12:34:44 -86.611182 7.621522 BFGS: 126 12:34:45 -87.577369 7.865276 BFGS: 127 12:34:46 -88.568759 8.118520 BFGS: 128 12:34:47 -89.587067 8.381785 BFGS: 129 12:34:48 -90.634260 8.655674 BFGS: 130 12:34:49 -91.712595 8.940867 BFGS: 131 12:34:51 -92.824675 9.238130 BFGS: 132 12:34:52 -93.973513 9.548321 BFGS: 133 12:34:53 -95.162614 9.872410 BFGS: 134 12:34:54 -96.396082 10.211496 BFGS: 135 12:34:55 -97.678752 10.566827 BFGS: 136 12:34:56 -99.016373 10.939834 BFGS: 137 12:34:58 -100.415843 11.332168 BFGS: 138 12:34:59 -101.886333 11.761997 BFGS: 139 12:35:00 -103.439434 12.203737 BFGS: 140 12:35:01 -105.089661 12.668117 BFGS: 141 12:35:03 -106.850860 13.179727 BFGS: 142 12:35:04 -108.740467 13.711245 BFGS: 143 12:35:05 -110.789961 14.276753 BFGS: 144 12:35:07 -113.036827 14.885994 BFGS: 145 12:35:08 -115.535046 15.557194 BFGS: 146 12:35:10 -118.362487 16.280408 BFGS: 147 12:35:11 -121.640721 17.070001 BFGS: 148 12:35:13 -125.541188 17.936612 BFGS: 149 12:35:15 -130.348810 18.895319 BFGS: 150 12:35:17 -136.486542 21.623134 BFGS: 151 12:35:18 -144.445830 24.137219 BFGS: 152 12:35:20 -153.856030 21.826233 BFGS: 153 12:35:22 -160.968815 18.060540 BFGS: 154 12:35:24 -165.464488 17.144888 BFGS: 155 12:35:26 -168.780173 28.470970 BFGS: 156 12:35:28 -171.648715 22.148944 BFGS: 157 12:35:30 -174.088818 18.825187 BFGS: 158 12:35:31 -176.346419 17.194987 BFGS: 159 12:35:33 -178.575659 17.197850 BFGS: 160 12:35:35 -180.743994 17.240591 BFGS: 161 12:35:37 -182.918538 17.204469 BFGS: 162 12:35:39 -185.069766 17.132062 BFGS: 163 12:35:41 -187.233250 17.037774 BFGS: 164 12:35:43 -189.380477 16.907320 BFGS: 165 12:35:45 -191.531820 16.780770 BFGS: 166 12:35:47 -193.662536 16.626955 BFGS: 167 12:35:49 -195.783705 16.465398 BFGS: 168 12:35:51 -197.881829 16.293506 BFGS: 169 12:35:53 -199.950120 16.110578 BFGS: 170 12:35:55 -201.973094 17.499288 BFGS: 171 12:35:57 -203.945107 18.860604 BFGS: 172 12:35:59 -205.852789 20.086959 BFGS: 173 12:36:02 -207.691006 21.167609 BFGS: 174 12:36:04 -209.451723 22.114711 BFGS: 175 12:36:06 -211.130130 22.932325 BFGS: 176 12:36:07 -212.721757 23.633928 BFGS: 177 12:36:09 -214.230581 24.224518 BFGS: 178 12:36:10 -215.651899 24.717641 BFGS: 179 12:36:12 -216.982903 25.136063 BFGS: 180 12:36:14 -218.230234 25.464989 BFGS: 181 12:36:17 -219.398356 25.707478 BFGS: 182 12:36:19 -220.491975 25.860710 BFGS: 183 12:36:21 -221.515003 25.927811 BFGS: 184 12:36:23 -222.469641 25.909964 BFGS: 185 12:36:25 -223.361890 25.792856 BFGS: 186 12:36:26 -224.193467 25.565469 BFGS: 187 12:36:28 -224.967807 25.207219 BFGS: 188 12:36:30 -225.686129 24.696244 BFGS: 189 12:36:32 -226.348627 24.001799 BFGS: 190 12:36:33 -226.954183 23.081603 BFGS: 191 12:36:35 -227.500226 21.874064 BFGS: 192 12:36:37 -227.982501 20.277840 BFGS: 193 12:36:39 -228.394565 18.153353 BFGS: 194 12:36:41 -228.731340 15.125092 BFGS: 195 12:36:43 -228.983833 10.166021 BFGS: 196 12:36:45 -229.130050 7.585947 BFGS: 197 12:36:47 -229.436108 2.797869 BFGS: 198 12:36:50 -229.476592 1.714799 BFGS: 199 12:36:51 -229.488933 1.222917 BFGS: 200 12:36:53 -229.492291 1.258768 BFGS: 201 12:36:55 -229.497571 1.215442 BFGS: 202 12:36:57 -229.500729 1.159767 BFGS: 203 12:36:58 -229.502839 1.130748 BFGS: 204 12:37:00 -229.503929 1.163480 BFGS: 205 12:37:02 -229.504594 1.182120 BFGS: 206 12:37:03 -229.504954 1.195130 BFGS: 207 12:37:05 -229.505091 1.198413 BFGS: 208 12:37:07 -229.505145 1.200815 BFGS: 209 12:37:09 -229.505161 1.200660 BFGS: 210 12:37:11 -229.505187 1.199706 BFGS: 211 12:37:13 -229.505207 1.198086 BFGS: 212 12:37:15 -229.505305 1.189016 BFGS: 213 12:37:16 -229.505512 1.168157 BFGS: 214 12:37:18 -229.506071 1.109615 BFGS: 215 12:37:19 -229.507343 0.980117 BFGS: 216 12:37:21 -229.510038 1.006281 BFGS: 217 12:37:22 -229.513156 1.007353 BFGS: 218 12:37:24 -229.516289 0.509870 BFGS: 219 12:37:26 -229.516865 0.120818 BFGS: 220 12:37:28 -229.516920 0.016631 BFGS: 221 12:37:30 -229.516921 0.001731 BFGS: 222 12:37:32 -229.516921 0.000194 BFGS: 223 12:37:33 -229.516921 0.000027 BFGS: 224 12:37:35 -229.516921 0.000004 BFGS: 225 12:37:37 -229.516921 0.000001 BFGS: 226 12:37:39 -229.516921 0.000000 BFGS: 227 12:37:41 -229.516921 0.000000 BFGS: 228 12:37:43 -229.516921 0.000000 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