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 17:02:28 -40.624695 15.444638 BFGS: 1 17:02:28 -48.588644 15.997315 BFGS: 2 17:02:28 -33.094384 192.452937 BFGS: 3 17:02:29 -49.080431 34.088697 BFGS: 4 17:02:29 -45.034213 84.546869 BFGS: 5 17:02:29 -50.367112 11.231871 BFGS: 6 17:02:29 -50.660407 9.120095 BFGS: 7 17:02:29 -50.781631 7.113053 BFGS: 8 17:02:29 -50.850216 2.982097 BFGS: 9 17:02:29 -50.879033 0.974262 BFGS: 10 17:02:29 -50.890232 1.520682 BFGS: 11 17:02:29 -50.914386 1.906891 BFGS: 12 17:02:29 -50.947222 2.191953 BFGS: 13 17:02:29 -50.983281 2.412920 BFGS: 14 17:02:29 -51.022655 2.788757 BFGS: 15 17:02:29 -51.064357 3.098437 BFGS: 16 17:02:29 -51.107488 3.378550 BFGS: 17 17:02:29 -51.150434 3.684167 BFGS: 18 17:02:29 -51.193600 3.974718 BFGS: 19 17:02:29 -51.236427 4.274557 BFGS: 20 17:02:30 -51.279656 4.571090 BFGS: 21 17:02:30 -51.323405 4.856514 BFGS: 22 17:02:30 -51.367156 5.140104 BFGS: 23 17:02:31 -51.411088 5.416414 BFGS: 24 17:02:31 -51.455841 5.685518 BFGS: 25 17:02:32 -51.501720 5.941421 BFGS: 26 17:02:33 -51.548116 6.192784 BFGS: 27 17:02:33 -51.595236 6.434624 BFGS: 28 17:02:33 -51.643219 6.667226 BFGS: 29 17:02:33 -51.692214 6.890260 BFGS: 30 17:02:33 -51.742373 7.103496 BFGS: 31 17:02:33 -51.793853 7.306771 BFGS: 32 17:02:34 -51.846815 7.499988 BFGS: 33 17:02:34 -51.901423 7.683113 BFGS: 34 17:02:34 -51.957843 7.856171 BFGS: 35 17:02:34 -52.016241 8.019235 BFGS: 36 17:02:34 -52.076788 8.172423 BFGS: 37 17:02:34 -52.139651 8.315890 BFGS: 38 17:02:34 -52.206810 8.457105 BFGS: 39 17:02:34 -52.278101 8.502754 BFGS: 40 17:02:35 -52.352253 8.612502 BFGS: 41 17:02:35 -52.429488 8.713818 BFGS: 42 17:02:35 -52.509971 8.806593 BFGS: 43 17:02:35 -52.594705 8.891050 BFGS: 44 17:02:36 -52.684461 8.932437 BFGS: 45 17:02:37 -52.778016 8.997635 BFGS: 46 17:02:37 -52.875541 9.056194 BFGS: 47 17:02:38 -52.977192 9.107359 BFGS: 48 17:02:39 -53.083125 9.151287 BFGS: 49 17:02:40 -53.193493 9.188165 BFGS: 50 17:02:41 -53.308446 9.218178 BFGS: 51 17:02:41 -53.428136 9.241500 BFGS: 52 17:02:42 -53.552711 9.258295 BFGS: 53 17:02:42 -53.682318 9.268715 BFGS: 54 17:02:43 -53.817104 9.272906 BFGS: 55 17:02:43 -53.957215 9.271000 BFGS: 56 17:02:44 -54.102899 9.263119 BFGS: 57 17:02:45 -54.255193 9.249980 BFGS: 58 17:02:46 -54.414493 9.222116 BFGS: 59 17:02:46 -54.579722 9.195385 BFGS: 60 17:02:47 -54.751025 9.163894 BFGS: 61 17:02:48 -54.928266 9.127062 BFGS: 62 17:02:48 -55.111550 9.084866 BFGS: 63 17:02:49 -55.301501 9.037360 BFGS: 64 17:02:49 -55.498578 8.982108 BFGS: 65 17:02:50 -55.702088 8.923333 BFGS: 66 17:02:51 -55.912148 8.859744 BFGS: 67 17:02:52 -56.128900 8.809181 BFGS: 68 17:02:52 -56.353891 8.719341 BFGS: 69 17:02:53 -56.586497 8.640485 BFGS: 70 17:02:53 -56.826564 8.556178 BFGS: 71 17:02:54 -57.074484 8.463882 BFGS: 72 17:02:54 -57.330163 8.361923 BFGS: 73 17:02:56 -57.593879 8.266638 BFGS: 74 17:02:56 -57.865315 8.162247 BFGS: 75 17:02:56 -58.144630 8.051780 BFGS: 76 17:02:56 -58.431980 7.935780 BFGS: 77 17:02:57 -58.728022 7.821360 BFGS: 78 17:02:57 -59.032701 7.689245 BFGS: 79 17:02:57 -59.345942 7.555259 BFGS: 80 17:02:58 -59.668020 7.416462 BFGS: 81 17:02:58 -59.999991 7.266726 BFGS: 82 17:02:59 -60.341081 7.114741 BFGS: 83 17:03:00 -60.691479 6.957636 BFGS: 84 17:03:00 -61.052663 6.794568 BFGS: 85 17:03:01 -61.424215 6.625359 BFGS: 86 17:03:02 -61.805757 6.449412 BFGS: 87 17:03:02 -62.197529 6.266710 BFGS: 88 17:03:03 -62.601430 6.077136 BFGS: 89 17:03:03 -63.015932 5.876198 BFGS: 90 17:03:03 -63.441404 5.670733 BFGS: 91 17:03:04 -63.878154 5.458779 BFGS: 92 17:03:05 -64.326468 5.239536 BFGS: 93 17:03:05 -64.786652 5.012614 BFGS: 94 17:03:05 -65.259025 4.777749 BFGS: 95 17:03:06 -65.744105 4.534806 BFGS: 96 17:03:06 -66.240657 4.293965 BFGS: 97 17:03:07 -66.748743 4.039448 BFGS: 98 17:03:07 -67.268455 3.774931 BFGS: 99 17:03:08 -67.800333 3.815425 BFGS: 100 17:03:08 -68.344771 3.864598 BFGS: 101 17:03:08 -68.901544 3.916437 BFGS: 102 17:03:09 -69.470239 3.967468 BFGS: 103 17:03:09 -70.051198 4.019397 BFGS: 104 17:03:09 -70.645193 4.088114 BFGS: 105 17:03:10 -71.254118 4.142300 BFGS: 106 17:03:10 -71.875903 4.229430 BFGS: 107 17:03:11 -72.511593 4.358945 BFGS: 108 17:03:11 -73.162248 4.491430 BFGS: 109 17:03:12 -73.826244 4.627459 BFGS: 110 17:03:12 -74.503833 4.767596 BFGS: 111 17:03:12 -75.196075 4.932966 BFGS: 112 17:03:13 -75.902804 5.082120 BFGS: 113 17:03:13 -76.623981 5.236487 BFGS: 114 17:03:14 -77.359904 5.396133 BFGS: 115 17:03:14 -78.110915 5.561201 BFGS: 116 17:03:14 -78.877399 5.731878 BFGS: 117 17:03:15 -79.659789 5.908379 BFGS: 118 17:03:15 -80.459144 6.099980 BFGS: 119 17:03:15 -81.277041 6.288952 BFGS: 120 17:03:16 -82.114323 6.496728 BFGS: 121 17:03:16 -82.970838 6.701710 BFGS: 122 17:03:16 -83.849436 6.910446 BFGS: 123 17:03:17 -84.748250 7.127528 BFGS: 124 17:03:17 -85.668701 7.386805 BFGS: 125 17:03:18 -86.611182 7.621522 BFGS: 126 17:03:18 -87.577369 7.865276 BFGS: 127 17:03:18 -88.568759 8.118520 BFGS: 128 17:03:19 -89.587067 8.381785 BFGS: 129 17:03:19 -90.634260 8.655674 BFGS: 130 17:03:20 -91.712595 8.940867 BFGS: 131 17:03:20 -92.824675 9.238130 BFGS: 132 17:03:21 -93.973513 9.548321 BFGS: 133 17:03:21 -95.162614 9.872410 BFGS: 134 17:03:22 -96.396082 10.211496 BFGS: 135 17:03:22 -97.678752 10.566827 BFGS: 136 17:03:23 -99.016373 10.939834 BFGS: 137 17:03:23 -100.415843 11.332168 BFGS: 138 17:03:24 -101.886333 11.761997 BFGS: 139 17:03:24 -103.439434 12.203737 BFGS: 140 17:03:25 -105.089661 12.668117 BFGS: 141 17:03:25 -106.850860 13.179727 BFGS: 142 17:03:26 -108.740467 13.711245 BFGS: 143 17:03:26 -110.789961 14.276753 BFGS: 144 17:03:27 -113.036827 14.885994 BFGS: 145 17:03:27 -115.535046 15.557194 BFGS: 146 17:03:28 -118.362487 16.280408 BFGS: 147 17:03:28 -121.640721 17.070001 BFGS: 148 17:03:29 -125.541188 17.936612 BFGS: 149 17:03:29 -130.348810 18.895319 BFGS: 150 17:03:29 -136.486542 21.623134 BFGS: 151 17:03:30 -144.445830 24.137219 BFGS: 152 17:03:30 -153.856030 21.826233 BFGS: 153 17:03:31 -160.968815 18.060540 BFGS: 154 17:03:31 -165.464488 17.144888 BFGS: 155 17:03:32 -168.780173 28.470970 BFGS: 156 17:03:32 -171.648715 22.148944 BFGS: 157 17:03:33 -174.088818 18.825187 BFGS: 158 17:03:33 -176.346419 17.194987 BFGS: 159 17:03:34 -178.575659 17.197850 BFGS: 160 17:03:35 -180.743994 17.240591 BFGS: 161 17:03:35 -182.918538 17.204469 BFGS: 162 17:03:36 -185.069766 17.132062 BFGS: 163 17:03:37 -187.233250 17.037774 BFGS: 164 17:03:37 -189.380477 16.907320 BFGS: 165 17:03:38 -191.531820 16.780770 BFGS: 166 17:03:39 -193.662536 16.626955 BFGS: 167 17:03:39 -195.783705 16.465398 BFGS: 168 17:03:40 -197.881829 16.293506 BFGS: 169 17:03:40 -199.950120 16.110578 BFGS: 170 17:03:41 -201.973094 17.499288 BFGS: 171 17:03:42 -203.945107 18.860604 BFGS: 172 17:03:42 -205.852789 20.086959 BFGS: 173 17:03:42 -207.691006 21.167609 BFGS: 174 17:03:43 -209.451723 22.114711 BFGS: 175 17:03:43 -211.130130 22.932325 BFGS: 176 17:03:43 -212.721757 23.633928 BFGS: 177 17:03:44 -214.230581 24.224518 BFGS: 178 17:03:44 -215.651899 24.717641 BFGS: 179 17:03:45 -216.982903 25.136063 BFGS: 180 17:03:45 -218.230234 25.464989 BFGS: 181 17:03:45 -219.398356 25.707478 BFGS: 182 17:03:46 -220.491975 25.860710 BFGS: 183 17:03:46 -221.515003 25.927811 BFGS: 184 17:03:47 -222.469641 25.909964 BFGS: 185 17:03:47 -223.361890 25.792856 BFGS: 186 17:03:48 -224.193467 25.565469 BFGS: 187 17:03:48 -224.967807 25.207219 BFGS: 188 17:03:48 -225.686129 24.696244 BFGS: 189 17:03:49 -226.348627 24.001799 BFGS: 190 17:03:50 -226.954183 23.081603 BFGS: 191 17:03:50 -227.500226 21.874064 BFGS: 192 17:03:51 -227.982501 20.277840 BFGS: 193 17:03:51 -228.394565 18.153353 BFGS: 194 17:03:52 -228.731340 15.125092 BFGS: 195 17:03:52 -228.983833 10.166021 BFGS: 196 17:03:53 -229.130050 7.585947 BFGS: 197 17:03:53 -229.436108 2.797869 BFGS: 198 17:03:53 -229.476592 1.714799 BFGS: 199 17:03:54 -229.488933 1.222917 BFGS: 200 17:03:55 -229.492291 1.258768 BFGS: 201 17:03:55 -229.497571 1.215442 BFGS: 202 17:03:56 -229.500729 1.159767 BFGS: 203 17:03:56 -229.502839 1.130748 BFGS: 204 17:03:57 -229.503929 1.163480 BFGS: 205 17:03:57 -229.504594 1.182120 BFGS: 206 17:03:58 -229.504954 1.195130 BFGS: 207 17:03:58 -229.505091 1.198413 BFGS: 208 17:03:59 -229.505145 1.200815 BFGS: 209 17:03:59 -229.505161 1.200660 BFGS: 210 17:04:00 -229.505187 1.199706 BFGS: 211 17:04:00 -229.505207 1.198086 BFGS: 212 17:04:01 -229.505305 1.189016 BFGS: 213 17:04:02 -229.505512 1.168157 BFGS: 214 17:04:02 -229.506071 1.109615 BFGS: 215 17:04:03 -229.507343 0.980117 BFGS: 216 17:04:03 -229.510038 1.006281 BFGS: 217 17:04:04 -229.513156 1.007353 BFGS: 218 17:04:04 -229.516289 0.509870 BFGS: 219 17:04:05 -229.516865 0.120818 BFGS: 220 17:04:05 -229.516920 0.016631 BFGS: 221 17:04:06 -229.516921 0.001731 BFGS: 222 17:04:06 -229.516921 0.000194 BFGS: 223 17:04:07 -229.516921 0.000027 BFGS: 224 17:04:07 -229.516921 0.000004 BFGS: 225 17:04:08 -229.516921 0.000001 BFGS: 226 17:04:08 -229.516921 0.000000 BFGS: 227 17:04:09 -229.516921 0.000000 BFGS: 228 17:04:09 -229.516921 0.000000 Minimization converged after 228 steps. Maximum force component: 2.0303640969901133e-08 eV/Angstrom Maximum stress component: 1.8618720832424281e-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 = [[1.05034532e-32 0.00000000e+00 5.90258903e-01] [3.63104844e-32 0.00000000e+00 4.09741097e-01] [5.00000000e-01 5.00000000e-01 9.02589031e-02] [5.00000000e-01 5.00000000e-01 9.09741097e-01] [4.89462786e-33 5.00000000e-01 3.41970477e-01] [5.00000000e-01 0.00000000e+00 6.58029523e-01] [5.00000000e-01 8.62934196e-33 8.41970477e-01] [0.00000000e+00 5.00000000e-01 1.58029523e-01] [3.95412693e-01 0.00000000e+00 1.86216277e-01] [6.04587307e-01 0.00000000e+00 1.86216277e-01] [1.98565922e-33 6.04587307e-01 8.13783723e-01] [1.80082457e-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] [3.45713273e-33 2.97717441e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[2.8567535495660614, 3.6067342536522923e-35, 7.381342553384212e-35], [-1.1968359382371716e-35, 2.856753549566037, -3.9232431495768023e-17], [-3.6395442485623896e-34, -5.847974763827621e-17, 3.382357111988673]]) forces = [[-2.18474860e-42 -3.51042567e-25 2.03036410e-08] [ 2.18474860e-42 3.51042849e-25 -2.03036410e-08] [-2.18474860e-42 -3.51042567e-25 2.03036410e-08] [ 2.18474860e-42 3.51042708e-25 -2.03036410e-08] [-1.06147488e-43 -1.70555065e-26 9.86466123e-10] [ 1.06147488e-43 1.70556473e-26 -9.86466123e-10] [-1.06147488e-43 -1.70556473e-26 9.86466123e-10] [ 1.06147488e-43 1.70556473e-26 -9.86466123e-10] [ 7.01633880e-09 1.20497886e-25 -6.96936799e-09] [-7.01633880e-09 1.20497886e-25 -6.96936799e-09] [-7.20535442e-43 -7.01633880e-09 6.96936799e-09] [-7.79325297e-43 7.01633880e-09 6.96936799e-09] [ 7.01633880e-09 1.20497886e-25 -6.96936799e-09] [-7.01633880e-09 1.20497886e-25 -6.96936799e-09] [-7.20535442e-43 -7.01633880e-09 6.96936799e-09] [-7.79325297e-43 7.01633880e-09 6.96936799e-09] [ 6.76074357e-30 -4.50716238e-30 6.18978628e-47] [ 4.01258260e-65 -9.57772006e-30 1.31532959e-46]] stress = [-6.19984761e-11 -6.19984761e-11 -1.86187208e-09 1.80860054e-26 2.74176352e-43 -2.48441706e-60] energy per atom = -12.750940075061507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0