element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 08:29:06 -5925.425576 35.067706 BFGS: 1 08:29:07 -5928.949761 36.047117 BFGS: 2 08:29:08 -5931.254531 34.943827 BFGS: 3 08:29:08 -5933.608318 34.882478 BFGS: 4 08:29:08 -5935.464695 34.824022 BFGS: 5 08:29:08 -5936.928285 34.767859 BFGS: 6 08:29:09 -5938.073863 34.713600 BFGS: 7 08:29:10 -5938.968827 35.692211 BFGS: 8 08:29:12 -5939.308346 34.610237 BFGS: 9 08:29:13 -5939.855206 34.558636 BFGS: 10 08:29:13 -5940.200856 35.534209 BFGS: 11 08:29:14 -5940.136445 35.483630 BFGS: 12 08:29:15 -5939.936105 34.412108 BFGS: 13 08:29:17 -5939.986170 34.363247 BFGS: 14 08:29:19 -5939.912782 34.315704 BFGS: 15 08:29:20 -5939.759666 34.268849 BFGS: 16 08:29:22 -5939.560016 34.222383 BFGS: 17 08:29:24 -5939.339040 34.176168 BFGS: 18 08:29:26 -5939.116543 34.130099 BFGS: 19 08:29:27 -5938.911885 35.092205 BFGS: 20 08:29:29 -5938.464250 34.038239 BFGS: 21 08:29:30 -5938.357112 34.995597 BFGS: 22 08:29:31 -5937.975897 33.945342 BFGS: 23 08:29:32 -5937.925126 33.898434 BFGS: 24 08:29:33 -5937.866190 33.853844 BFGS: 25 08:29:36 -5937.871150 33.809500 BFGS: 26 08:29:37 -5938.012843 33.764401 BFGS: 27 08:29:39 -5938.339419 33.717676 BFGS: 28 08:29:41 -5938.768308 33.669483 BFGS: 29 08:29:43 -5939.284639 33.621081 BFGS: 30 08:29:45 -5939.890918 34.559854 BFGS: 31 08:29:47 -5939.970341 33.524769 BFGS: 32 08:29:50 -5940.623579 33.476847 BFGS: 33 08:29:52 -5941.495384 33.428387 BFGS: 34 08:29:53 -5942.578498 33.379023 BFGS: 35 08:29:57 -5943.831131 33.328898 BFGS: 36 08:30:01 -5945.239832 33.278298 BFGS: 37 08:30:05 -5946.806752 33.227271 BFGS: 38 08:30:08 -5948.536442 33.175802 BFGS: 39 08:30:11 -5950.434383 33.123883 BFGS: 40 08:30:12 -5952.507290 33.071448 BFGS: 41 08:30:14 -5954.768438 33.985493 BFGS: 42 08:30:16 -5956.113589 33.933431 BFGS: 43 08:30:18 -5957.969516 32.917127 BFGS: 44 08:30:20 -5960.871808 32.863101 BFGS: 45 08:30:22 -5964.082607 32.807063 BFGS: 46 08:30:23 -5967.595772 33.708120 BFGS: 47 08:30:25 -5970.525580 32.694902 BFGS: 48 08:30:27 -5974.111140 33.592631 BFGS: 49 08:30:29 -5977.451671 33.535104 BFGS: 50 08:30:30 -5980.985265 33.477294 BFGS: 51 08:30:31 -5984.718387 32.469910 BFGS: 52 08:30:32 -5988.940288 32.412066 BFGS: 53 08:30:39 -5993.334174 32.354042 BFGS: 54 08:30:48 -5997.896149 32.295904 BFGS: 55 08:31:11 -6002.630157 33.179857 BFGS: 56 08:31:28 -6007.185353 32.180311 BFGS: 57 08:32:57 -6012.151239 32.122301 BFGS: 58 08:34:05 -6017.232998 32.067355 BFGS: 59 08:35:35 -6022.432562 32.020685 BFGS: 60 08:36:51 -6027.754835 32.906588 BFGS: 61 08:38:11 -6032.907523 31.925200 BFGS: 62 08:39:17 -6038.414508 31.875975 BFGS: 63 08:40:01 -6043.999298 31.825513 BFGS: 64 08:40:37 -6049.671059 31.773846 BFGS: 65 08:41:26 -6055.437831 31.720919 BFGS: 66 08:41:54 -6061.310886 31.666694 BFGS: 67 08:43:00 -6067.305164 31.611136 BFGS: 68 08:43:21 -6073.440238 31.554186 BFGS: 69 08:43:42 -6079.739143 31.495770 BFGS: 70 08:44:00 -6086.231007 32.352438 BFGS: 71 08:44:24 -6092.588701 31.377068 BFGS: 72 08:44:54 -6099.293817 31.317487 BFGS: 73 08:45:45 -6106.132646 31.269144 BFGS: 74 08:46:16 -6113.098492 31.221512 BFGS: 75 08:46:44 -6120.202925 31.174525 BFGS: 76 08:46:48 -6127.463718 32.034486 BFGS: 77 08:47:01 -6134.588346 31.080566 BFGS: 78 08:47:51 -6142.010126 31.034222 BFGS: 79 08:48:48 -6149.516751 30.988135 BFGS: 80 08:49:14 -6157.111395 30.942182 BFGS: 81 08:49:25 -6164.802514 31.794393 BFGS: 82 08:49:37 -6172.342626 30.849449 BFGS: 83 08:50:22 -6180.151213 30.802897 BFGS: 84 08:50:27 -6187.994751 30.756267 BFGS: 85 08:50:29 -6195.881678 31.600924 BFGS: 86 08:50:30 -6203.590257 30.661560 BFGS: 87 08:50:34 -6211.542379 31.501791 BFGS: 88 08:50:36 -6219.277951 30.564778 BFGS: 89 08:50:38 -6227.232965 31.400623 BFGS: 90 08:50:55 -6234.937325 30.465922 BFGS: 91 08:51:01 -6242.832504 30.415647 BFGS: 92 08:51:05 -6250.604026 31.245832 BFGS: 93 08:51:17 -6258.124023 30.314889 BFGS: 94 08:51:29 -6265.780732 30.263659 BFGS: 95 08:52:05 -6273.095475 30.213764 BFGS: 96 08:52:29 -6280.182599 30.163969 BFGS: 97 08:53:11 -6287.453679 30.112316 BFGS: 98 08:53:13 -6295.465346 30.926582 BFGS: 99 08:53:15 -6303.527226 29.998020 BFGS: 100 08:53:18 -6311.927413 29.938944 BFGS: 101 08:53:28 -6320.221439 29.879938 BFGS: 102 08:53:36 -6328.225353 29.821370 BFGS: 103 08:53:51 -6335.860077 29.763290 BFGS: 104 08:53:57 -6343.113039 29.705451 BFGS: 105 08:54:05 -6349.995980 29.647739 BFGS: 106 08:54:22 -6356.531725 29.589996 BFGS: 107 08:54:24 -6362.743064 29.532167 BFGS: 108 08:54:25 -6368.653154 29.474155 BFGS: 109 08:54:42 -6374.281379 29.415931 BFGS: 110 08:55:27 -6379.651852 30.210018 BFGS: 111 08:55:30 -6384.648232 29.298765 BFGS: 112 08:55:33 -6389.570890 29.239905 BFGS: 113 08:55:37 -6394.290813 30.028922 BFGS: 114 08:55:44 -6398.686916 29.121630 BFGS: 115 08:55:48 -6403.058266 29.061919 BFGS: 116 08:56:07 -6407.255754 29.002014 BFGS: 117 08:56:10 -6411.285669 28.941965 BFGS: 118 08:56:12 -6415.154008 28.881783 BFGS: 119 08:56:13 -6418.864147 28.821545 BFGS: 120 08:56:14 -6422.425130 29.599305 BFGS: 121 08:56:16 -6425.716043 28.701951 BFGS: 122 08:56:22 -6429.007164 28.642015 BFGS: 123 08:56:37 -6432.159737 29.416210 BFGS: 124 08:56:44 -6435.074259 28.524102 BFGS: 125 08:56:57 -6438.003695 28.465222 BFGS: 126 08:57:00 -6440.817813 28.423330 BFGS: 127 08:57:06 -6443.521683 28.390554 BFGS: 128 08:57:26 -6446.120097 28.357820 BFGS: 129 08:57:56 -6448.616146 28.325042 BFGS: 130 08:58:02 -6451.016265 29.116387 BFGS: 131 08:58:08 -6453.223707 28.258978 BFGS: 132 08:58:22 -6455.467022 28.225882 BFGS: 133 08:58:26 -6457.621864 28.192582 BFGS: 134 08:58:58 -6459.685204 28.159054 BFGS: 135 08:59:18 -6461.655638 28.125237 BFGS: 136 08:59:21 -6463.531429 28.907011 BFGS: 137 08:59:29 -6465.208492 28.056636 BFGS: 138 08:59:57 -6466.888723 28.021934 BFGS: 139 09:00:15 -6468.459080 28.798739 BFGS: 140 09:00:21 -6469.818483 27.951720 BFGS: 141 09:00:32 -6471.150796 27.916158 BFGS: 142 09:00:35 -6472.351657 28.688075 BFGS: 143 09:00:50 -6473.324748 27.844506 BFGS: 144 09:00:58 -6474.243279 28.613232 BFGS: 145 09:00:59 -6474.929039 28.575670 BFGS: 146 09:00:59 -6475.454709 27.735534 BFGS: 147 09:01:00 -6475.893489 27.698573 BFGS: 148 09:01:02 -6476.163313 28.461233 BFGS: 149 09:01:05 -6476.189746 27.624719 BFGS: 150 09:01:06 -6476.115948 27.587306 BFGS: 151 09:01:09 -6475.873480 28.345547 BFGS: 152 09:01:15 -6475.398541 27.512625 BFGS: 153 09:01:19 -6474.824873 27.474780 BFGS: 154 09:01:22 -6474.090960 27.436835 BFGS: 155 09:01:23 -6473.202596 27.398759 BFGS: 156 09:01:25 -6472.167290 27.360547 BFGS: 157 09:01:27 -6470.993055 27.322191 BFGS: 158 09:01:30 -6469.688418 27.283680 BFGS: 159 09:01:31 -6468.262829 27.244984 BFGS: 160 09:01:32 -6466.730276 27.990131 BFGS: 161 09:01:33 -6465.060670 27.167308 BFGS: 162 09:01:36 -6463.358217 27.127857 BFGS: 163 09:02:07 -6461.573743 27.088157 BFGS: 164 09:02:27 -6459.711435 27.048202 BFGS: 165 09:02:29 -6457.775043 27.007991 BFGS: 166 09:02:31 -6455.767951 26.967480 BFGS: 167 09:02:34 -6453.694920 26.926689 BFGS: 168 09:02:36 -6451.559502 26.885647 BFGS: 169 09:02:42 -6449.365820 26.844330 BFGS: 170 09:02:46 -6447.118929 26.802834 BFGS: 171 09:02:49 -6444.828266 26.761227 BFGS: 172 09:02:50 -6442.498889 26.719531 BFGS: 173 09:02:50 -6440.134254 26.677814 BFGS: 174 09:02:52 -6437.738264 26.641090 BFGS: 175 09:02:53 -6435.315523 26.618580 BFGS: 176 09:02:54 -6432.868019 26.596296 BFGS: 177 09:02:56 -6430.398805 26.574282 BFGS: 178 09:02:58 -6427.910137 26.552559 BFGS: 179 09:03:02 -6425.402814 26.531165 BFGS: 180 09:03:05 -6422.877172 26.510154 BFGS: 181 09:03:10 -6420.333367 26.489524 BFGS: 182 09:03:11 -6417.770296 26.469313 BFGS: 183 09:03:12 -6415.188551 26.449489 BFGS: 184 09:03:13 -6412.589146 26.429933 BFGS: 185 09:03:14 -6409.974166 26.410528 BFGS: 186 09:03:16 -6407.347445 26.391173 BFGS: 187 09:03:18 -6404.712405 26.371783 BFGS: 188 09:03:29 -6402.074359 26.636571 BFGS: 189 09:03:32 -6399.498894 26.603341 BFGS: 190 09:03:52 -6396.847872 26.578290 BFGS: 191 09:04:49 -6394.212888 26.550139 BFGS: 192 09:05:14 -6391.578675 26.521861 BFGS: 193 09:05:23 -6388.950143 26.492995 BFGS: 194 09:05:26 -6386.327625 26.463705 BFGS: 195 09:05:27 -6383.712286 26.434060 BFGS: 196 09:05:27 -6381.105704 26.404033 BFGS: 197 09:05:49 -6378.506856 26.373750 BFGS: 198 09:06:02 -6375.916483 26.343232 BFGS: 199 09:06:11 -6373.334482 26.312499 BFGS: 200 09:06:13 -6370.760359 26.281627 BFGS: 201 09:06:16 -6368.193670 26.250664 BFGS: 202 09:06:20 -6365.633152 26.219676 BFGS: 203 09:06:25 -6363.077974 26.188735 BFGS: 204 09:06:29 -6360.527726 26.157859 BFGS: 205 09:06:30 -6357.982070 26.127076 BFGS: 206 09:06:31 -6355.437975 26.096515 BFGS: 207 09:06:32 -6352.895142 26.066190 BFGS: 208 09:06:33 -6350.353473 26.036134 BFGS: 209 09:06:33 -6347.811166 26.006424 BFGS: 210 09:06:34 -6345.267385 25.977103 BFGS: 211 09:06:35 -6342.721566 25.948231 BFGS: 212 09:06:36 -6340.173249 25.919862 BFGS: 213 09:06:37 -6337.621516 25.892053 BFGS: 214 09:06:45 -6335.066955 25.864810 BFGS: 215 09:07:04 -6332.508515 25.838191 BFGS: 216 09:07:07 -6329.947113 25.812261 BFGS: 217 09:07:08 -6327.382677 25.787052 BFGS: 218 09:07:09 -6324.816245 25.762555 BFGS: 219 09:07:11 -6322.248303 25.738874 BFGS: 220 09:07:15 -6319.679106 25.716035 BFGS: 221 09:07:39 -6317.110250 25.694010 BFGS: 222 09:07:41 -6314.542462 25.672843 BFGS: 223 09:07:45 -6311.977626 25.652537 BFGS: 224 09:07:51 -6309.415189 25.633131 BFGS: 225 09:07:53 -6306.858075 25.614566 BFGS: 226 09:08:06 -6304.306209 25.596865 BFGS: 227 09:08:07 -6301.760960 25.580015 BFGS: 228 09:08:09 -6299.222642 25.564003 BFGS: 229 09:08:12 -6296.692491 25.548810 BFGS: 230 09:08:16 -6294.170896 25.534394 BFGS: 231 09:08:26 -6291.658059 25.520704 BFGS: 232 09:08:30 -6289.154443 25.507725 BFGS: 233 09:08:34 -6286.660054 25.495411 BFGS: 234 09:08:40 -6284.175579 25.483713 BFGS: 235 09:08:56 -6281.701102 25.472556 BFGS: 236 09:09:00 -6279.236443 25.461866 BFGS: 237 09:09:02 -6276.782191 25.451607 BFGS: 238 09:09:04 -6274.336960 25.441736 BFGS: 239 09:09:05 -6271.901927 25.432166 BFGS: 240 09:09:06 -6269.475766 25.422842 BFGS: 241 09:09:08 -6267.058155 25.413719 BFGS: 242 09:09:09 -6264.649401 25.404737 BFGS: 243 09:09:12 -6262.249450 25.395783 BFGS: 244 09:09:16 -6259.857703 25.386819 BFGS: 245 09:09:23 -6257.473196 25.377790 BFGS: 246 09:09:25 -6255.096916 25.368610 BFGS: 247 09:09:27 -6252.727260 25.359199 BFGS: 248 09:09:28 -6250.365202 25.349510 BFGS: 249 09:09:29 -6248.009116 25.339461 BFGS: 250 09:09:32 -6245.659248 25.329009 BFGS: 251 09:09:54 -6243.314943 25.318094 BFGS: 252 09:10:07 -6240.975809 25.306637 BFGS: 253 09:10:15 -6238.642496 25.294543 BFGS: 254 09:10:16 -6236.313325 25.281807 BFGS: 255 09:10:30 -6233.988555 25.268333 BFGS: 256 09:10:35 -6231.667692 25.254070 BFGS: 257 09:10:35 -6229.350600 25.238972 BFGS: 258 09:10:35 -6227.035547 25.223014 BFGS: 259 09:10:37 -6224.723759 25.206092 BFGS: 260 09:10:38 -6222.413615 25.188211 BFGS: 261 09:10:46 -6220.105054 25.169320 BFGS: 262 09:10:53 -6217.797751 25.149406 BFGS: 263 09:11:08 -6215.491024 25.128414 BFGS: 264 09:11:12 -6213.184319 25.106358 BFGS: 265 09:11:18 -6210.877398 25.083184 BFGS: 266 09:11:26 -6208.569783 25.058938 BFGS: 267 09:11:31 -6206.261484 25.033565 BFGS: 268 09:11:32 -6203.952260 25.007079 BFGS: 269 09:11:33 -6201.641959 24.979495 BFGS: 270 09:11:34 -6199.329752 24.950845 BFGS: 271 09:11:35 -6197.015682 24.921167 BFGS: 272 09:11:37 -6194.699822 24.890499 BFGS: 273 09:11:48 -6192.382267 24.858875 BFGS: 274 09:11:58 -6190.063201 24.826333 BFGS: 275 09:11:59 -6187.742969 24.792911 BFGS: 276 09:12:00 -6185.422744 24.758657 BFGS: 277 09:12:01 -6183.102062 24.723651 BFGS: 278 09:12:03 -6180.782707 24.687897 BFGS: 279 09:12:05 -6178.464622 24.651470 BFGS: 280 09:12:08 -6176.148826 24.614428 BFGS: 281 09:12:19 -6173.836557 24.576832 BFGS: 282 09:12:21 -6171.529044 24.538700 BFGS: 283 09:12:24 -6169.226336 24.500121 BFGS: 284 09:12:26 -6166.930328 24.461084 BFGS: 285 09:12:29 -6164.641388 24.421708 BFGS: 286 09:12:32 -6162.360283 24.382007 BFGS: 287 09:12:34 -6160.087936 24.342009 BFGS: 288 09:12:35 -6157.825029 24.301742 BFGS: 289 09:12:37 -6155.572192 24.261262 BFGS: 290 09:12:39 -6153.329250 24.220598 BFGS: 291 09:12:40 -6151.096550 24.179786 BFGS: 292 09:12:43 -6148.873727 24.138866 BFGS: 293 09:12:46 -6146.660456 24.097904 BFGS: 294 09:12:47 -6144.456819 24.056867 BFGS: 295 09:12:47 -6142.262011 24.015862 BFGS: 296 09:12:48 -6140.075189 23.974894 BFGS: 297 09:12:49 -6137.895606 23.934033 BFGS: 298 09:12:51 -6135.723230 23.893271 BFGS: 299 09:13:17 -6133.557201 23.852711 BFGS: 300 09:13:39 -6131.397989 23.812295 BFGS: 301 09:13:44 -6129.243937 23.772187 BFGS: 302 09:14:01 -6127.096047 23.732267 BFGS: 303 09:14:10 -6124.953349 23.692745 BFGS: 304 09:14:11 -6122.816512 23.653416 BFGS: 305 09:14:16 -6120.684028 23.614642 BFGS: 306 09:14:34 -6118.557529 23.576085 BFGS: 307 09:14:38 -6116.434273 23.538204 BFGS: 308 09:14:50 -6114.316946 23.500458 BFGS: 309 09:14:51 -6112.202447 23.463591 BFGS: 310 09:14:52 -6110.094770 23.426710 BFGS: 311 09:14:53 -6107.988312 23.390965 BFGS: 312 09:14:53 -6105.888914 23.355091 BFGS: 313 09:14:56 -6103.790971 23.320505 BFGS: 314 09:14:58 -6101.700824 23.285672 BFGS: 315 09:15:00 -6099.611729 23.252171 BFGS: 316 09:15:07 -6097.530078 23.218539 BFGS: 317 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BFGS: 9984 12:22:51 -3513.553612 0.000000 BFGS: 9985 12:22:51 -3513.553612 0.000000 BFGS: 9986 12:22:51 -3513.553612 0.000000 BFGS: 9987 12:22:52 -3513.553611 0.000000 BFGS: 9988 12:22:52 -3513.553612 0.000000 BFGS: 9989 12:22:53 -3513.553612 0.000000 BFGS: 9990 12:22:53 -3513.553611 0.000000 BFGS: 9991 12:22:54 -3513.553612 0.000000 BFGS: 9992 12:22:54 -3513.553612 0.000000 BFGS: 9993 12:22:55 -3513.553612 0.000000 BFGS: 9994 12:22:56 -3513.553611 0.000000 BFGS: 9995 12:22:57 -3513.553612 0.000000 BFGS: 9996 12:22:57 -3513.553611 0.000000 BFGS: 9997 12:22:58 -3513.553612 0.000000 BFGS: 9998 12:22:58 -3513.553612 0.000000 BFGS: 9999 12:22:59 -3513.553612 0.000000 BFGS: 10000 12:22:59 -3513.553612 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.45092789229441e-08 eV/Angstrom Maximum stress component: 1.8071999845564705e-10 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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[4.36287391e-16 2.79849105e-01 2.50000000e-01] [5.00000000e-01 7.79849105e-01 2.50000000e-01] [1.31873971e-15 7.20150895e-01 7.50000000e-01] [5.00000000e-01 2.20150895e-01 7.50000000e-01] [9.88799017e-01 7.54295063e-01 4.10179331e-01] [1.12009832e-02 7.54295063e-01 8.98206694e-02] [4.88799017e-01 2.54295063e-01 4.10179331e-01] [5.11200983e-01 2.54295063e-01 8.98206694e-02] [1.12009832e-02 2.45704937e-01 5.89820669e-01] [9.88799017e-01 2.45704937e-01 9.10179331e-01] [5.11200983e-01 7.45704937e-01 5.89820669e-01] [4.88799017e-01 7.45704937e-01 9.10179331e-01] [2.71272454e-01 5.95168219e-01 1.28143949e-01] [7.28727546e-01 5.95168219e-01 3.71856051e-01] [7.71272454e-01 9.51682186e-02 1.28143949e-01] [2.28727546e-01 9.51682186e-02 3.71856051e-01] [7.28727546e-01 4.04831781e-01 8.71856051e-01] [2.71272454e-01 4.04831781e-01 6.28143949e-01] [2.28727546e-01 9.04831781e-01 8.71856051e-01] [7.71272454e-01 9.04831781e-01 6.28143949e-01] [2.05949963e-01 4.96803112e-02 6.56656486e-01] [7.94050037e-01 4.96803112e-02 8.43343514e-01] [7.05949963e-01 5.49680311e-01 6.56656486e-01] [2.94050037e-01 5.49680311e-01 8.43343514e-01] [7.94050037e-01 9.50319689e-01 3.43343514e-01] [2.05949963e-01 9.50319689e-01 1.56656486e-01] [2.94050037e-01 4.50319689e-01 3.43343514e-01] [7.05949963e-01 4.50319689e-01 1.56656486e-01] [1.09179646e-01 2.73924064e-01 3.56856231e-01] [8.90820354e-01 2.73924064e-01 1.43143769e-01] [6.09179646e-01 7.73924064e-01 3.56856231e-01] [3.90820354e-01 7.73924064e-01 1.43143769e-01] [8.90820354e-01 7.26075936e-01 6.43143769e-01] [1.09179646e-01 7.26075936e-01 8.56856231e-01] [3.90820354e-01 2.26075936e-01 6.43143769e-01] [6.09179646e-01 2.26075936e-01 8.56856231e-01] [4.76583953e-01 3.81093206e-01 9.02539866e-01] [5.23416047e-01 3.81093206e-01 5.97460134e-01] [9.76583953e-01 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8.98939735e-01 4.81667086e-01] [4.27027584e-02 9.53568740e-01 3.34378354e-01] [9.57297242e-01 9.53568740e-01 1.65621646e-01] [5.42702758e-01 4.53568740e-01 3.34378354e-01] [4.57297242e-01 4.53568740e-01 1.65621646e-01] [9.57297242e-01 4.64312604e-02 6.65621646e-01] [4.27027584e-02 4.64312604e-02 8.34378354e-01] [4.57297242e-01 5.46431260e-01 6.65621646e-01] [5.42702758e-01 5.46431260e-01 8.34378354e-01] [3.30803000e-01 9.44731731e-01 3.91546039e-02] [6.69197000e-01 9.44731731e-01 4.60845396e-01] [8.30803000e-01 4.44731731e-01 3.91546039e-02] [1.69197000e-01 4.44731731e-01 4.60845396e-01] [6.69197000e-01 5.52682689e-02 9.60845396e-01] [3.30803000e-01 5.52682689e-02 5.39154604e-01] [1.69197000e-01 5.55268269e-01 9.60845396e-01] [8.30803000e-01 5.55268269e-01 5.39154604e-01] [8.23044087e-01 4.31185112e-01 3.35661298e-01] [1.76955913e-01 4.31185112e-01 1.64338702e-01] [3.23044087e-01 9.31185112e-01 3.35661298e-01] [6.76955913e-01 9.31185112e-01 1.64338702e-01] [1.76955913e-01 5.68814888e-01 6.64338702e-01] [8.23044087e-01 5.68814888e-01 8.35661298e-01] [6.76955913e-01 6.88148885e-02 6.64338702e-01] [3.23044087e-01 6.88148885e-02 8.35661298e-01] [1.21600348e-01 1.01645314e-01 2.44251661e-01] [8.78399652e-01 1.01645314e-01 2.55748339e-01] [6.21600348e-01 6.01645314e-01 2.44251661e-01] [3.78399652e-01 6.01645314e-01 2.55748339e-01] [8.78399652e-01 8.98354686e-01 7.55748339e-01] [1.21600348e-01 8.98354686e-01 7.44251661e-01] [3.78399652e-01 3.98354686e-01 7.55748339e-01] [6.21600348e-01 3.98354686e-01 7.44251661e-01] [4.45032586e-01 9.52368463e-01 1.69072260e-01] [5.54967414e-01 9.52368463e-01 3.30927740e-01] [9.45032586e-01 4.52368463e-01 1.69072260e-01] [5.49674138e-02 4.52368463e-01 3.30927740e-01] [5.54967414e-01 4.76315366e-02 8.30927740e-01] [4.45032586e-01 4.76315366e-02 6.69072260e-01] [5.49674138e-02 5.47631537e-01 8.30927740e-01] [9.45032586e-01 5.47631537e-01 6.69072260e-01] [3.47162946e-01 8.90066008e-01 7.08144265e-01] [6.52837054e-01 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2.85761014e-01 2.60597847e-01] [2.52107539e-01 2.14238986e-01 7.60597847e-01] [7.47892461e-01 2.14238986e-01 7.39402153e-01] [7.52107539e-01 7.14238986e-01 7.60597847e-01] [2.47892461e-01 7.14238986e-01 7.39402153e-01] [7.49384199e-01 3.55489738e-01 5.63543232e-01] [2.50615801e-01 3.55489738e-01 9.36456768e-01] [2.49384199e-01 8.55489738e-01 5.63543232e-01] [7.50615801e-01 8.55489738e-01 9.36456768e-01] [2.50615801e-01 6.44510262e-01 4.36456768e-01] [7.49384199e-01 6.44510262e-01 6.35432324e-02] [7.50615801e-01 1.44510262e-01 4.36456768e-01] [2.49384199e-01 1.44510262e-01 6.35432324e-02] [4.45607208e-01 9.50759515e-02 3.61251631e-01] [5.54392792e-01 9.50759515e-02 1.38748369e-01] [9.45607208e-01 5.95075951e-01 3.61251631e-01] [5.43927922e-02 5.95075951e-01 1.38748369e-01] [5.54392792e-01 9.04924049e-01 6.38748369e-01] [4.45607208e-01 9.04924049e-01 8.61251631e-01] [5.43927922e-02 4.04924049e-01 6.38748369e-01] [9.45607208e-01 4.04924049e-01 8.61251631e-01]] cellpar = Cell([[45.278817104961895, 5.1774892141423733e-17, 2.9527898424713066], [2.641730074667227e-17, 30.475814459032314, -1.7767847911404046e-16], [2.4528775248989554, -1.2067019462202806e-16, 20.694160936742396]]) forces = [[-8.21452274e-29 -7.41621812e-11 4.31211750e-28] [-8.21452274e-29 -7.41621812e-11 4.31211750e-28] [ 7.32155552e-29 7.41621812e-11 -4.31794085e-28] [ 7.32155552e-29 7.41621812e-11 -4.31794085e-28] [ 8.37934363e-09 -1.54456436e-09 7.50409203e-09] [-8.37934363e-09 -1.54456436e-09 -7.50409203e-09] [ 8.37934363e-09 -1.54456436e-09 7.50409203e-09] [-8.37934363e-09 -1.54456436e-09 -7.50409203e-09] [-8.37934363e-09 1.54456436e-09 -7.50409203e-09] [ 8.37934363e-09 1.54456436e-09 7.50409203e-09] [-8.37934363e-09 1.54456436e-09 -7.50409203e-09] [ 8.37934363e-09 1.54456436e-09 7.50409203e-09] [-2.12782693e-08 -8.48888064e-09 2.63824358e-08] [ 2.12782693e-08 -8.48888064e-09 -2.63824358e-08] [-2.12782693e-08 -8.48888064e-09 2.63824358e-08] [ 2.12782693e-08 -8.48888064e-09 -2.63824358e-08] [ 2.12782693e-08 8.48888064e-09 -2.63824358e-08] [-2.12782693e-08 8.48888064e-09 2.63824358e-08] [ 2.12782693e-08 8.48888064e-09 -2.63824358e-08] [-2.12782693e-08 8.48888064e-09 2.63824358e-08] [ 2.98962819e-08 2.23267418e-08 -3.48739999e-10] [-2.98962819e-08 2.23267418e-08 3.48739999e-10] [ 2.98962819e-08 2.23267418e-08 -3.48739999e-10] [-2.98962819e-08 2.23267418e-08 3.48739999e-10] [-2.98962819e-08 -2.23267418e-08 3.48739999e-10] [ 2.98962819e-08 -2.23267418e-08 -3.48739999e-10] [-2.98962819e-08 -2.23267418e-08 3.48739999e-10] [ 2.98962819e-08 -2.23267418e-08 -3.48739999e-10] [-1.38582353e-09 -4.84261968e-09 -1.24272389e-08] [ 1.38582353e-09 -4.84261968e-09 1.24272389e-08] [-1.38582353e-09 -4.84261968e-09 -1.24272389e-08] [ 1.38582353e-09 -4.84261968e-09 1.24272389e-08] [ 1.38582353e-09 4.84261968e-09 1.24272389e-08] [-1.38582353e-09 4.84261968e-09 -1.24272389e-08] [ 1.38582353e-09 4.84261968e-09 1.24272389e-08] [-1.38582353e-09 4.84261968e-09 -1.24272389e-08] [-3.17684207e-09 -2.87782173e-09 -7.76844922e-09] [ 3.17684207e-09 -2.87782173e-09 7.76844922e-09] [-3.17684207e-09 -2.87782173e-09 -7.76844922e-09] [ 3.17684207e-09 -2.87782173e-09 7.76844922e-09] [ 3.17684207e-09 2.87782173e-09 7.76844922e-09] [-3.17684207e-09 2.87782173e-09 -7.76844922e-09] [ 3.17684207e-09 2.87782173e-09 7.76844922e-09] [-3.17684207e-09 2.87782173e-09 -7.76844922e-09] [ 2.73620974e-10 -5.04843266e-09 1.36553875e-08] [-2.73620974e-10 -5.04843266e-09 -1.36553875e-08] [ 2.73620974e-10 -5.04843266e-09 1.36553875e-08] [-2.73620974e-10 -5.04843266e-09 -1.36553875e-08] [-2.73620974e-10 5.04843266e-09 -1.36553875e-08] [ 2.73620974e-10 5.04843266e-09 1.36553875e-08] [-2.73620974e-10 5.04843266e-09 -1.36553875e-08] [ 2.73620974e-10 5.04843266e-09 1.36553875e-08] [-9.76454477e-09 1.51744272e-09 3.19301072e-08] [ 9.76454477e-09 1.51744272e-09 -3.19301072e-08] [-9.76454477e-09 1.51744272e-09 3.19301072e-08] [ 9.76454477e-09 1.51744272e-09 -3.19301072e-08] [ 9.76454477e-09 -1.51744272e-09 -3.19301072e-08] [-9.76454477e-09 -1.51744272e-09 3.19301072e-08] [ 9.76454477e-09 -1.51744272e-09 -3.19301072e-08] [-9.76454477e-09 -1.51744272e-09 3.19301072e-08] [-6.08250619e-09 -2.03401180e-08 -9.06512382e-09] [ 6.08250619e-09 -2.03401180e-08 9.06512382e-09] [-6.08250619e-09 -2.03401180e-08 -9.06512382e-09] [ 6.08250619e-09 -2.03401180e-08 9.06512382e-09] [ 6.08250619e-09 2.03401180e-08 9.06512382e-09] [-6.08250619e-09 2.03401180e-08 -9.06512382e-09] [ 6.08250619e-09 2.03401180e-08 9.06512382e-09] [-6.08250619e-09 2.03401180e-08 -9.06512382e-09] [ 6.71011711e-09 3.75835694e-09 7.38208042e-09] [-6.71011711e-09 3.75835694e-09 -7.38208042e-09] [ 6.71011711e-09 3.75835694e-09 7.38208042e-09] [-6.71011711e-09 3.75835694e-09 -7.38208042e-09] [-6.71011711e-09 -3.75835694e-09 -7.38208042e-09] [ 6.71011711e-09 -3.75835694e-09 7.38208042e-09] [-6.71011711e-09 -3.75835694e-09 -7.38208042e-09] [ 6.71011711e-09 -3.75835694e-09 7.38208042e-09] [-3.88497742e-10 4.36932086e-10 -3.73520837e-09] [ 3.88497742e-10 4.36932086e-10 3.73520837e-09] [-3.88497742e-10 4.36932086e-10 -3.73520837e-09] [ 3.88497742e-10 4.36932086e-10 3.73520837e-09] [ 3.88497742e-10 -4.36932086e-10 3.73520837e-09] [-3.88497742e-10 -4.36932086e-10 -3.73520837e-09] [ 3.88497742e-10 -4.36932086e-10 3.73520837e-09] [-3.88497742e-10 -4.36932086e-10 -3.73520837e-09] [-1.04280185e-08 5.45092789e-08 6.60462544e-09] [ 1.04280185e-08 5.45092789e-08 -6.60462544e-09] [-1.04280185e-08 5.45092789e-08 6.60462544e-09] [ 1.04280185e-08 5.45092789e-08 -6.60462544e-09] [ 1.04280185e-08 -5.45092789e-08 -6.60462544e-09] [-1.04280185e-08 -5.45092789e-08 6.60462544e-09] [ 1.04280185e-08 -5.45092789e-08 -6.60462544e-09] [-1.04280185e-08 -5.45092789e-08 6.60462544e-09] [ 1.87756341e-09 3.38826662e-08 2.57090688e-08] [-1.87756341e-09 3.38826662e-08 -2.57090688e-08] [ 1.87756341e-09 3.38826662e-08 2.57090688e-08] [-1.87756341e-09 3.38826662e-08 -2.57090688e-08] [-1.87756341e-09 -3.38826662e-08 -2.57090688e-08] [ 1.87756341e-09 -3.38826662e-08 2.57090688e-08] [-1.87756341e-09 -3.38826662e-08 -2.57090688e-08] [ 1.87756341e-09 -3.38826662e-08 2.57090688e-08] [-4.37338903e-08 -6.34702404e-09 -3.47175124e-08] [ 4.37338903e-08 -6.34702404e-09 3.47175124e-08] [-4.37338903e-08 -6.34702404e-09 -3.47175124e-08] [ 4.37338903e-08 -6.34702404e-09 3.47175124e-08] [ 4.37338903e-08 6.34702404e-09 3.47175124e-08] [-4.37338903e-08 6.34702404e-09 -3.47175124e-08] [ 4.37338903e-08 6.34702404e-09 3.47175124e-08] [-4.37338903e-08 6.34702404e-09 -3.47175124e-08] [-9.46611309e-09 2.66566349e-09 -8.57940470e-09] [ 9.46611309e-09 2.66566349e-09 8.57940470e-09] [-9.46611309e-09 2.66566349e-09 -8.57940470e-09] [ 9.46611309e-09 2.66566349e-09 8.57940470e-09] [ 9.46611309e-09 -2.66566349e-09 8.57940470e-09] [-9.46611309e-09 -2.66566349e-09 -8.57940470e-09] [ 9.46611309e-09 -2.66566349e-09 8.57940470e-09] [-9.46611309e-09 -2.66566349e-09 -8.57940470e-09] [-1.20289969e-08 -4.50770288e-09 -1.57790575e-08] [ 1.20289969e-08 -4.50770288e-09 1.57790575e-08] [-1.20289969e-08 -4.50770288e-09 -1.57790575e-08] [ 1.20289969e-08 -4.50770288e-09 1.57790575e-08] [ 1.20289969e-08 4.50770288e-09 1.57790575e-08] [-1.20289969e-08 4.50770288e-09 -1.57790575e-08] [ 1.20289969e-08 4.50770288e-09 1.57790575e-08] [-1.20289969e-08 4.50770288e-09 -1.57790575e-08] [-1.65170946e-09 1.09311892e-08 1.88744061e-08] [ 1.65170946e-09 1.09311892e-08 -1.88744061e-08] [-1.65170946e-09 1.09311892e-08 1.88744061e-08] [ 1.65170946e-09 1.09311892e-08 -1.88744061e-08] [ 1.65170946e-09 -1.09311892e-08 -1.88744061e-08] [-1.65170946e-09 -1.09311892e-08 1.88744061e-08] [ 1.65170946e-09 -1.09311892e-08 -1.88744061e-08] [-1.65170946e-09 -1.09311892e-08 1.88744061e-08] [-2.46016667e-09 -3.77563822e-09 8.25346528e-09] [ 2.46016667e-09 -3.77563822e-09 -8.25346528e-09] [-2.46016667e-09 -3.77563822e-09 8.25346528e-09] [ 2.46016667e-09 -3.77563822e-09 -8.25346528e-09] [ 2.46016667e-09 3.77563822e-09 -8.25346528e-09] [-2.46016667e-09 3.77563822e-09 8.25346528e-09] [ 2.46016667e-09 3.77563822e-09 -8.25346528e-09] [-2.46016667e-09 3.77563822e-09 8.25346528e-09] [ 1.09495963e-08 2.64486836e-09 2.02258876e-08] [-1.09495963e-08 2.64486836e-09 -2.02258876e-08] [ 1.09495963e-08 2.64486836e-09 2.02258876e-08] [-1.09495963e-08 2.64486836e-09 -2.02258876e-08] [-1.09495963e-08 -2.64486836e-09 -2.02258876e-08] [ 1.09495963e-08 -2.64486836e-09 2.02258876e-08] [-1.09495963e-08 -2.64486836e-09 -2.02258876e-08] [ 1.09495963e-08 -2.64486836e-09 2.02258876e-08] [ 2.86688054e-08 1.14233462e-08 1.42015214e-08] [-2.86688054e-08 1.14233462e-08 -1.42015214e-08] [ 2.86688054e-08 1.14233462e-08 1.42015214e-08] [-2.86688054e-08 1.14233462e-08 -1.42015214e-08] [-2.86688054e-08 -1.14233462e-08 -1.42015214e-08] [ 2.86688054e-08 -1.14233462e-08 1.42015214e-08] [-2.86688054e-08 -1.14233462e-08 -1.42015214e-08] [ 2.86688054e-08 -1.14233462e-08 1.42015214e-08] [ 2.06593004e-08 -3.75815008e-08 -1.75179762e-08] [-2.06593004e-08 -3.75815008e-08 1.75179762e-08] [ 2.06593004e-08 -3.75815008e-08 -1.75179762e-08] [-2.06593004e-08 -3.75815008e-08 1.75179762e-08] [-2.06593004e-08 3.75815008e-08 1.75179762e-08] [ 2.06593004e-08 3.75815008e-08 -1.75179762e-08] [-2.06593004e-08 3.75815008e-08 1.75179762e-08] [ 2.06593004e-08 3.75815008e-08 -1.75179762e-08]] stress = [ 5.43346535e-11 -2.47230717e-11 1.80719998e-10 -2.00455481e-29 9.79317902e-12 -5.74886255e-29] energy per atom = -21.42410739288925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0