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 16:48:12 -5925.425576 35.0677 BFGS: 1 16:48:12 -5928.949761 36.0471 BFGS: 2 16:48:13 -5931.254531 34.9438 BFGS: 3 16:48:13 -5933.608318 34.8825 BFGS: 4 16:48:13 -5935.464695 34.8240 BFGS: 5 16:48:14 -5936.928285 34.7679 BFGS: 6 16:48:14 -5938.073863 34.7136 BFGS: 7 16:48:14 -5938.968827 35.6922 BFGS: 8 16:48:15 -5939.308346 34.6102 BFGS: 9 16:48:15 -5939.855206 34.5586 BFGS: 10 16:48:16 -5940.192223 34.5087 BFGS: 11 16:48:16 -5940.370901 34.4599 BFGS: 12 16:48:17 -5940.428548 34.4119 BFGS: 13 16:48:17 -5940.396315 34.3644 BFGS: 14 16:48:17 -5940.311243 35.3351 BFGS: 15 16:48:18 -5939.957369 34.2705 BFGS: 16 16:48:19 -5939.870156 34.2228 BFGS: 17 16:48:19 -5939.741528 34.1760 BFGS: 18 16:48:20 -5939.600436 34.1295 BFGS: 19 16:48:20 -5939.464553 34.0832 BFGS: 20 16:48:21 -5939.339702 34.0369 BFGS: 21 16:48:21 -5939.218726 33.9908 BFGS: 22 16:48:22 -5939.082315 33.9449 BFGS: 23 16:48:22 -5938.903894 33.8992 BFGS: 24 16:48:23 -5938.662171 33.8540 BFGS: 25 16:48:23 -5938.345014 33.8092 BFGS: 26 16:48:24 -5937.952787 33.7649 BFGS: 27 16:48:24 -5937.493034 33.7209 BFGS: 28 16:48:25 -5936.979175 33.6773 BFGS: 29 16:48:26 -5936.434103 34.6232 BFGS: 30 16:48:26 -5935.713025 33.5903 BFGS: 31 16:48:27 -5935.192857 33.5464 BFGS: 32 16:48:28 -5934.640733 33.5034 BFGS: 33 16:48:29 -5934.086842 34.4421 BFGS: 34 16:48:29 -5933.354723 33.4176 BFGS: 35 16:48:29 -5932.860470 34.3524 BFGS: 36 16:48:30 -5932.172750 33.3317 BFGS: 37 16:48:31 -5931.710592 33.2888 BFGS: 38 16:48:32 -5931.246903 33.2464 BFGS: 39 16:48:33 -5930.800145 34.1748 BFGS: 40 16:48:34 -5930.182875 34.1309 BFGS: 41 16:48:34 -5929.572908 33.1199 BFGS: 42 16:48:35 -5929.209248 33.0774 BFGS: 43 16:48:36 -5928.855180 33.9990 BFGS: 44 16:48:36 -5928.324813 32.9937 BFGS: 45 16:48:37 -5928.034752 32.9516 BFGS: 46 16:48:38 -5927.752839 32.9102 BFGS: 47 16:48:38 -5927.492521 32.8691 BFGS: 48 16:48:39 -5927.266524 32.8281 BFGS: 49 16:48:40 -5927.090107 32.7871 BFGS: 50 16:48:40 -5926.989466 33.6968 BFGS: 51 16:48:41 -5926.700211 32.7040 BFGS: 52 16:48:41 -5926.728739 33.6096 BFGS: 53 16:48:42 -5926.566667 33.5658 BFGS: 54 16:48:43 -5926.473171 32.5787 BFGS: 55 16:48:44 -5926.719408 32.5374 BFGS: 56 16:48:45 -5927.067426 32.4961 BFGS: 57 16:48:46 -5927.542726 32.4545 BFGS: 58 16:48:47 -5928.178642 33.3493 BFGS: 59 16:48:47 -5928.550510 32.3696 BFGS: 60 16:48:48 -5929.355473 32.3272 BFGS: 61 16:48:49 -5930.318477 33.2161 BFGS: 62 16:48:50 -5931.036299 33.1712 BFGS: 63 16:48:52 -5931.899015 32.1985 BFGS: 64 16:48:52 -5933.246350 32.1554 BFGS: 65 16:48:53 -5934.765271 32.1116 BFGS: 66 16:48:54 -5936.466170 32.0672 BFGS: 67 16:48:55 -5938.357989 32.0223 BFGS: 68 16:48:57 -5940.455634 32.8963 BFGS: 69 16:48:58 -5942.211015 31.9313 BFGS: 70 16:48:59 -5944.502364 31.8855 BFGS: 71 16:49:00 -5946.969380 31.8393 BFGS: 72 16:49:01 -5949.618718 31.7926 BFGS: 73 16:49:02 -5952.457001 31.7453 BFGS: 74 16:49:03 -5955.489386 31.6976 BFGS: 75 16:49:04 -5958.721176 31.6495 BFGS: 76 16:49:05 -5962.156841 31.6009 BFGS: 77 16:49:05 -5965.806980 32.4562 BFGS: 78 16:49:06 -5969.019409 31.5038 BFGS: 79 16:49:07 -5972.829467 31.4550 BFGS: 80 16:49:08 -5976.802672 31.4061 BFGS: 81 16:49:09 -5980.944921 31.3573 BFGS: 82 16:49:11 -5985.264120 31.3086 BFGS: 83 16:49:12 -5989.767958 31.2601 BFGS: 84 16:49:13 -5994.472891 32.1045 BFGS: 85 16:49:15 -5998.775020 31.1645 BFGS: 86 16:49:16 -6003.605372 31.1173 BFGS: 87 16:49:17 -6008.571798 31.0707 BFGS: 88 16:49:18 -6013.688935 31.9110 BFGS: 89 16:49:18 -6018.507188 30.9797 BFGS: 90 16:49:19 -6023.741835 31.8181 BFGS: 91 16:49:20 -6028.738463 30.8913 BFGS: 92 16:49:21 -6034.061996 30.8480 BFGS: 93 16:49:22 -6039.437317 30.8054 BFGS: 94 16:49:22 -6044.867971 30.7636 BFGS: 95 16:49:23 -6050.357921 30.7224 BFGS: 96 16:49:24 -6055.911891 30.6818 BFGS: 97 16:49:25 -6061.540480 31.5139 BFGS: 98 16:49:25 -6067.014862 31.4728 BFGS: 99 16:49:26 -6072.532640 30.5632 BFGS: 100 16:49:26 -6078.300798 30.5243 BFGS: 101 16:49:26 -6084.127059 30.4859 BFGS: 102 16:49:27 -6090.019571 31.3120 BFGS: 103 16:49:27 -6095.804634 30.4095 BFGS: 104 16:49:28 -6101.794641 30.3712 BFGS: 105 16:49:29 -6107.819281 30.3329 BFGS: 106 16:49:30 -6113.881795 30.2946 BFGS: 107 16:49:31 -6119.985937 30.2562 BFGS: 108 16:49:32 -6126.137262 30.2175 BFGS: 109 16:49:33 -6132.342736 30.1785 BFGS: 110 16:49:34 -6138.611182 30.1391 BFGS: 111 16:49:35 -6144.950570 30.0992 BFGS: 112 16:49:36 -6151.371019 30.0587 BFGS: 113 16:49:37 -6157.881494 30.0176 BFGS: 114 16:49:38 -6164.488889 29.9756 BFGS: 115 16:49:38 -6171.200884 29.9328 BFGS: 116 16:49:39 -6178.020172 29.8889 BFGS: 117 16:49:40 -6184.949429 29.8440 BFGS: 118 16:49:41 -6191.989466 29.7979 BFGS: 119 16:49:42 -6199.139989 29.7505 BFGS: 120 16:49:42 -6206.399956 29.7016 BFGS: 121 16:49:43 -6213.765771 29.6513 BFGS: 122 16:49:44 -6221.218671 29.5994 BFGS: 123 16:49:45 -6228.586511 29.5476 BFGS: 124 16:49:46 -6235.736793 29.4974 BFGS: 125 16:49:47 -6242.563116 29.4495 BFGS: 126 16:49:48 -6249.040529 30.2308 BFGS: 127 16:49:49 -6254.987540 29.3596 BFGS: 128 16:49:50 -6260.911311 30.1398 BFGS: 129 16:49:51 -6266.378468 29.2729 BFGS: 130 16:49:51 -6271.943184 29.2293 BFGS: 131 16:49:52 -6277.321086 29.1859 BFGS: 132 16:49:52 -6282.539820 29.1426 BFGS: 133 16:49:53 -6287.620772 29.0992 BFGS: 134 16:49:54 -6292.581310 29.0555 BFGS: 135 16:49:54 -6297.438215 29.0114 BFGS: 136 16:49:55 -6302.205122 28.9668 BFGS: 137 16:49:55 -6306.897772 28.9216 BFGS: 138 16:49:56 -6311.531003 28.8757 BFGS: 139 16:49:57 -6316.117576 28.8290 BFGS: 140 16:49:57 -6320.669471 28.7815 BFGS: 141 16:49:58 -6325.197370 28.7331 BFGS: 142 16:49:59 -6329.708537 28.6837 BFGS: 143 16:49:59 -6334.207859 28.6335 BFGS: 144 16:50:00 -6338.701066 29.3838 BFGS: 145 16:50:01 -6343.037065 28.5316 BFGS: 146 16:50:02 -6347.625877 28.4784 BFGS: 147 16:50:02 -6352.187903 28.4250 BFGS: 148 16:50:03 -6356.718351 28.3712 BFGS: 149 16:50:04 -6361.181920 28.3174 BFGS: 150 16:50:04 -6365.528862 28.2638 BFGS: 151 16:50:05 -6369.707968 28.2111 BFGS: 152 16:50:06 -6373.670560 28.1594 BFGS: 153 16:50:06 -6377.372121 28.1091 BFGS: 154 16:50:07 -6380.783937 28.8482 BFGS: 155 16:50:07 -6383.768246 28.0135 BFGS: 156 16:50:08 -6386.527894 27.9685 BFGS: 157 16:50:09 -6388.939280 27.9253 BFGS: 158 16:50:10 -6391.022317 27.8837 BFGS: 159 16:50:11 -6392.785971 27.8436 BFGS: 160 16:50:12 -6394.254960 28.5846 BFGS: 161 16:50:13 -6395.361242 28.5460 BFGS: 162 16:50:13 -6396.217915 27.7317 BFGS: 163 16:50:14 -6396.938783 27.6967 BFGS: 164 16:50:15 -6397.436872 27.6628 BFGS: 165 16:50:15 -6397.748005 27.6299 BFGS: 166 16:50:15 -6397.896840 28.3696 BFGS: 167 16:50:16 -6397.804984 27.5668 BFGS: 168 16:50:16 -6397.726207 27.5357 BFGS: 169 16:50:16 -6397.513707 27.5057 BFGS: 170 16:50:17 -6397.192568 27.4767 BFGS: 171 16:50:17 -6396.778638 27.4484 BFGS: 172 16:50:17 -6396.286296 27.4208 BFGS: 173 16:50:17 -6395.726737 27.3939 BFGS: 174 16:50:17 -6395.109001 27.3677 BFGS: 175 16:50:18 -6394.441266 27.3420 BFGS: 176 16:50:18 -6393.730311 27.3168 BFGS: 177 16:50:19 -6392.982386 27.2920 BFGS: 178 16:50:20 -6392.201466 27.2677 BFGS: 179 16:50:21 -6391.390337 27.2436 BFGS: 180 16:50:22 -6390.550556 27.2199 BFGS: 181 16:50:23 -6389.684313 27.1963 BFGS: 182 16:50:24 -6388.790980 27.1728 BFGS: 183 16:50:25 -6387.872179 27.1494 BFGS: 184 16:50:26 -6386.928766 27.1259 BFGS: 185 16:50:27 -6385.963559 27.1021 BFGS: 186 16:50:27 -6384.979009 27.0780 BFGS: 187 16:50:27 -6383.980058 27.0535 BFGS: 188 16:50:27 -6382.970160 27.0284 BFGS: 189 16:50:28 -6381.953094 27.0026 BFGS: 190 16:50:29 -6380.934863 26.9762 BFGS: 191 16:50:30 -6379.925146 27.2333 BFGS: 192 16:50:31 -6378.838914 27.2046 BFGS: 193 16:50:32 -6377.754854 27.1750 BFGS: 194 16:50:32 -6376.682024 27.1446 BFGS: 195 16:50:33 -6375.634407 27.1132 BFGS: 196 16:50:34 -6374.635277 27.0807 BFGS: 197 16:50:34 -6373.721045 27.0468 BFGS: 198 16:50:35 -6372.886599 27.0116 BFGS: 199 16:50:35 -6371.873742 26.9777 BFGS: 200 16:50:36 -6370.876826 26.9433 BFGS: 201 16:50:36 -6369.900431 26.9084 BFGS: 202 16:50:37 -6368.947612 26.8731 BFGS: 203 16:50:38 -6368.018340 26.8376 BFGS: 204 16:50:38 -6367.107431 26.8022 BFGS: 205 16:50:39 -6366.203154 26.7670 BFGS: 206 16:50:40 -6365.290802 26.7323 BFGS: 207 16:50:40 -6364.363731 26.6982 BFGS: 208 16:50:40 -6363.418673 26.6647 BFGS: 209 16:50:41 -6362.456502 26.6317 BFGS: 210 16:50:41 -6361.478075 26.5993 BFGS: 211 16:50:41 -6360.483247 26.5674 BFGS: 212 16:50:43 -6359.472678 26.5359 BFGS: 213 16:50:43 -6358.447203 26.5047 BFGS: 214 16:50:45 -6357.405965 26.4738 BFGS: 215 16:50:45 -6356.347494 26.4430 BFGS: 216 16:50:46 -6355.271616 26.4122 BFGS: 217 16:50:47 -6354.174706 26.3813 BFGS: 218 16:50:48 -6353.054196 26.3501 BFGS: 219 16:50:49 -6351.904032 26.3182 BFGS: 220 16:50:49 -6350.716522 26.2856 BFGS: 221 16:50:50 -6349.487015 26.2520 BFGS: 222 16:50:51 -6348.225501 26.2179 BFGS: 223 16:50:52 -6346.944829 26.1836 BFGS: 224 16:50:53 -6345.645122 26.1491 BFGS: 225 16:50:54 -6344.328305 26.1145 BFGS: 226 16:50:54 -6342.996657 26.0798 BFGS: 227 16:50:55 -6341.650726 26.0451 BFGS: 228 16:50:55 -6340.291814 26.0105 BFGS: 229 16:50:56 -6338.920806 25.9758 BFGS: 230 16:50:56 -6337.538708 25.9413 BFGS: 231 16:50:57 -6336.146772 25.9069 BFGS: 232 16:50:58 -6334.744929 25.8726 BFGS: 233 16:50:58 -6333.334780 25.8384 BFGS: 234 16:50:59 -6331.915627 25.8045 BFGS: 235 16:51:00 -6330.488647 25.7708 BFGS: 236 16:51:00 -6329.054044 25.7373 BFGS: 237 16:51:01 -6327.612980 25.7040 BFGS: 238 16:51:01 -6326.165029 25.6711 BFGS: 239 16:51:02 -6324.711601 25.6384 BFGS: 240 16:51:03 -6323.251216 25.6061 BFGS: 241 16:51:03 -6321.785765 25.5740 BFGS: 242 16:51:04 -6320.314653 25.5423 BFGS: 243 16:51:04 -6318.839276 25.5110 BFGS: 244 16:51:05 -6317.359149 25.4800 BFGS: 245 16:51:06 -6315.874985 25.4495 BFGS: 246 16:51:06 -6314.386878 25.4193 BFGS: 247 16:51:07 -6312.895268 25.3895 BFGS: 248 16:51:08 -6311.400604 25.3601 BFGS: 249 16:51:09 -6309.903572 25.3312 BFGS: 250 16:51:09 -6308.404416 25.3027 BFGS: 251 16:51:10 -6306.902809 25.2746 BFGS: 252 16:51:11 -6305.400293 25.2470 BFGS: 253 16:51:12 -6303.897266 25.2198 BFGS: 254 16:51:13 -6302.393813 25.1930 BFGS: 255 16:51:14 -6300.890961 25.1667 BFGS: 256 16:51:15 -6299.389266 25.1409 BFGS: 257 16:51:15 -6297.888910 25.1155 BFGS: 258 16:51:16 -6296.391063 25.0905 BFGS: 259 16:51:16 -6294.896013 25.0659 BFGS: 260 16:51:17 -6293.404726 25.0418 BFGS: 261 16:51:18 -6291.918286 25.0181 BFGS: 262 16:51:19 -6290.437623 24.9949 BFGS: 263 16:51:20 -6288.963229 24.9720 BFGS: 264 16:51:21 -6287.495834 24.9496 BFGS: 265 16:51:23 -6286.037796 24.9275 BFGS: 266 16:51:24 -6284.589259 24.9059 BFGS: 267 16:51:25 -6283.152155 24.8847 BFGS: 268 16:51:27 -6281.728059 24.8639 BFGS: 269 16:51:29 -6280.319811 24.8435 BFGS: 270 16:51:31 -6278.927855 24.8236 BFGS: 271 16:51:32 -6277.555178 24.8041 BFGS: 272 16:51:33 -6276.204810 24.7851 BFGS: 273 16:51:34 -6274.878366 24.7667 BFGS: 274 16:51:34 -6273.579266 24.7488 BFGS: 275 16:51:35 -6272.309665 24.7315 BFGS: 276 16:51:36 -6271.070954 24.7148 BFGS: 277 16:51:37 -6269.861579 24.6986 BFGS: 278 16:51:38 -6268.678242 24.6828 BFGS: 279 16:51:38 -6267.512414 24.6671 BFGS: 280 16:51:39 -6266.355180 24.6512 BFGS: 281 16:51:40 -6265.197849 24.6349 BFGS: 282 16:51:40 -6264.035082 24.6181 BFGS: 283 16:51:41 -6262.863002 24.6007 BFGS: 284 16:51:42 -6261.680257 24.5826 BFGS: 285 16:51:42 -6260.484638 24.5638 BFGS: 286 16:51:43 -6259.276496 24.5444 BFGS: 287 16:51:44 -6258.054798 24.5244 BFGS: 288 16:51:44 -6256.819368 24.5038 BFGS: 289 16:51:45 -6255.570081 24.4826 BFGS: 290 16:51:45 -6254.307135 24.4609 BFGS: 291 16:51:46 -6253.030692 24.4387 BFGS: 292 16:51:47 -6251.740685 24.4160 BFGS: 293 16:51:47 -6250.437916 24.3929 BFGS: 294 16:51:48 -6249.121590 24.3695 BFGS: 295 16:51:49 -6247.792946 24.3457 BFGS: 296 16:51:49 -6246.452341 24.3216 BFGS: 297 16:51:50 -6245.099511 24.2972 BFGS: 298 16:51:51 -6243.735101 24.2726 BFGS: 299 16:51:52 -6242.359262 24.2478 BFGS: 300 16:51:53 -6240.972933 24.2228 BFGS: 301 16:51:53 -6239.576439 24.1976 BFGS: 302 16:51:54 -6238.170300 24.1723 BFGS: 303 16:51:55 -6236.754926 24.1469 BFGS: 304 16:51:56 -6235.331044 24.1213 BFGS: 305 16:51:57 -6233.899330 24.0957 BFGS: 306 16:51:57 -6232.459475 24.0700 BFGS: 307 16:51:58 -6231.012559 24.0443 BFGS: 308 16:51:59 -6229.558986 24.0186 BFGS: 309 16:51:59 -6228.099915 23.9928 BFGS: 310 16:52:00 -6226.635159 23.9670 BFGS: 311 16:52:01 -6225.164585 23.9412 BFGS: 312 16:52:02 -6223.690037 23.9154 BFGS: 313 16:52:03 -6222.211386 23.8896 BFGS: 314 16:52:04 -6220.729081 23.8638 BFGS: 315 16:52:05 -6219.243692 23.8381 BFGS: 316 16:52:07 -6217.755164 23.8123 BFGS: 317 16:52:08 -6216.264047 23.7866 BFGS: 318 16:52:08 -6214.770126 23.7609 BFGS: 319 16:52:09 -6213.273839 23.7353 BFGS: 320 16:52:10 -6211.775494 23.7096 BFGS: 321 16:52:10 -6210.275135 23.6840 BFGS: 322 16:52:11 -6208.773016 23.6583 BFGS: 323 16:52:12 -6207.268431 23.6327 BFGS: 324 16:52:13 -6205.762028 23.6071 BFGS: 325 16:52:14 -6204.253658 23.5815 BFGS: 326 16:52:15 -6202.742281 23.5558 BFGS: 327 16:52:16 -6201.227549 23.5301 BFGS: 328 16:52:17 -6199.708345 23.5044 BFGS: 329 16:52:17 -6198.184439 23.4786 BFGS: 330 16:52:19 -6196.654332 23.4527 BFGS: 331 16:52:19 -6195.116189 23.4268 BFGS: 332 16:52:20 -6193.568301 23.4007 BFGS: 333 16:52:21 -6192.009388 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18:11:06 -3573.996650 0.0001 BFGS: 9759 18:11:06 -3573.996650 0.0001 BFGS: 9760 18:11:06 -3573.996649 0.0001 BFGS: 9761 18:11:06 -3573.996651 0.0001 BFGS: 9762 18:11:06 -3573.996649 0.0001 BFGS: 9763 18:11:06 -3573.996651 0.0001 BFGS: 9764 18:11:06 -3573.996649 0.0001 BFGS: 9765 18:11:06 -3573.996650 0.0001 BFGS: 9766 18:11:06 -3573.996650 0.0001 BFGS: 9767 18:11:07 -3573.996650 0.0001 BFGS: 9768 18:11:07 -3573.996649 0.0001 BFGS: 9769 18:11:07 -3573.996651 0.0001 BFGS: 9770 18:11:07 -3573.996650 0.0001 BFGS: 9771 18:11:07 -3573.996649 0.0001 BFGS: 9772 18:11:07 -3573.996651 0.0001 BFGS: 9773 18:11:07 -3573.996650 0.0001 BFGS: 9774 18:11:07 -3573.996650 0.0001 BFGS: 9775 18:11:07 -3573.996650 0.0001 BFGS: 9776 18:11:08 -3573.996650 0.0001 BFGS: 9777 18:11:08 -3573.996650 0.0001 BFGS: 9778 18:11:08 -3573.996650 0.0001 BFGS: 9779 18:11:08 -3573.996650 0.0001 BFGS: 9780 18:11:08 -3573.996650 0.0001 BFGS: 9781 18:11:08 -3573.996650 0.0001 BFGS: 9782 18:11:08 -3573.996649 0.0001 BFGS: 9783 18:11:08 -3573.996650 0.0001 BFGS: 9784 18:11:08 -3573.996650 0.0001 BFGS: 9785 18:11:08 -3573.996650 0.0001 BFGS: 9786 18:11:09 -3573.996651 0.0001 BFGS: 9787 18:11:09 -3573.996650 0.0001 BFGS: 9788 18:11:09 -3573.996650 0.0001 BFGS: 9789 18:11:09 -3573.996649 0.0001 BFGS: 9790 18:11:09 -3573.996651 0.0001 BFGS: 9791 18:11:09 -3573.996649 0.0001 BFGS: 9792 18:11:09 -3573.996650 0.0001 BFGS: 9793 18:11:09 -3573.996650 0.0001 BFGS: 9794 18:11:09 -3573.996649 0.0001 BFGS: 9795 18:11:09 -3573.996650 0.0001 BFGS: 9796 18:11:10 -3573.996649 0.0001 BFGS: 9797 18:11:10 -3573.996651 0.0001 BFGS: 9798 18:11:10 -3573.996649 0.0001 BFGS: 9799 18:11:10 -3573.996650 0.0001 BFGS: 9800 18:11:10 -3573.996649 0.0001 BFGS: 9801 18:11:10 -3573.996650 0.0001 BFGS: 9802 18:11:10 -3573.996650 0.0001 BFGS: 9803 18:11:10 -3573.996649 0.0001 BFGS: 9804 18:11:10 -3573.996650 0.0001 BFGS: 9805 18:11:10 -3573.996650 0.0001 BFGS: 9806 18:11:11 -3573.996650 0.0001 BFGS: 9807 18:11:11 -3573.996650 0.0001 BFGS: 9808 18:11:11 -3573.996649 0.0001 BFGS: 9809 18:11:11 -3573.996650 0.0001 BFGS: 9810 18:11:11 -3573.996649 0.0001 BFGS: 9811 18:11:11 -3573.996650 0.0001 BFGS: 9812 18:11:11 -3573.996650 0.0001 BFGS: 9813 18:11:11 -3573.996650 0.0001 BFGS: 9814 18:11:11 -3573.996651 0.0001 BFGS: 9815 18:11:11 -3573.996649 0.0001 BFGS: 9816 18:11:12 -3573.996650 0.0001 BFGS: 9817 18:11:12 -3573.996649 0.0001 BFGS: 9818 18:11:12 -3573.996651 0.0001 BFGS: 9819 18:11:12 -3573.996649 0.0001 BFGS: 9820 18:11:12 -3573.996651 0.0001 BFGS: 9821 18:11:12 -3573.996650 0.0001 BFGS: 9822 18:11:12 -3573.996649 0.0001 BFGS: 9823 18:11:12 -3573.996650 0.0001 BFGS: 9824 18:11:12 -3573.996649 0.0001 BFGS: 9825 18:11:13 -3573.996650 0.0001 BFGS: 9826 18:11:13 -3573.996650 0.0001 BFGS: 9827 18:11:13 -3573.996649 0.0001 BFGS: 9828 18:11:13 -3573.996650 0.0001 BFGS: 9829 18:11:13 -3573.996650 0.0001 BFGS: 9830 18:11:13 -3573.996650 0.0001 BFGS: 9831 18:11:13 -3573.996650 0.0001 BFGS: 9832 18:11:13 -3573.996650 0.0001 BFGS: 9833 18:11:13 -3573.996650 0.0001 BFGS: 9834 18:11:14 -3573.996650 0.0001 BFGS: 9835 18:11:14 -3573.996650 0.0001 BFGS: 9836 18:11:14 -3573.996651 0.0001 BFGS: 9837 18:11:14 -3573.996649 0.0001 BFGS: 9838 18:11:14 -3573.996650 0.0001 BFGS: 9839 18:11:14 -3573.996650 0.0001 BFGS: 9840 18:11:14 -3573.996650 0.0001 BFGS: 9841 18:11:14 -3573.996650 0.0001 BFGS: 9842 18:11:14 -3573.996649 0.0001 BFGS: 9843 18:11:14 -3573.996651 0.0001 BFGS: 9844 18:11:15 -3573.996650 0.0001 BFGS: 9845 18:11:15 -3573.996649 0.0001 BFGS: 9846 18:11:15 -3573.996650 0.0001 BFGS: 9847 18:11:15 -3573.996650 0.0001 BFGS: 9848 18:11:15 -3573.996650 0.0001 BFGS: 9849 18:11:15 -3573.996650 0.0001 BFGS: 9850 18:11:15 -3573.996650 0.0001 BFGS: 9851 18:11:15 -3573.996650 0.0001 BFGS: 9852 18:11:16 -3573.996650 0.0001 BFGS: 9853 18:11:16 -3573.996649 0.0001 BFGS: 9854 18:11:16 -3573.996651 0.0001 BFGS: 9855 18:11:16 -3573.996649 0.0001 BFGS: 9856 18:11:16 -3573.996651 0.0001 BFGS: 9857 18:11:16 -3573.996649 0.0001 BFGS: 9858 18:11:16 -3573.996650 0.0001 BFGS: 9859 18:11:16 -3573.996649 0.0001 BFGS: 9860 18:11:17 -3573.996651 0.0001 BFGS: 9861 18:11:17 -3573.996649 0.0001 BFGS: 9862 18:11:17 -3573.996650 0.0001 BFGS: 9863 18:11:17 -3573.996649 0.0001 BFGS: 9864 18:11:17 -3573.996651 0.0001 BFGS: 9865 18:11:17 -3573.996650 0.0001 BFGS: 9866 18:11:17 -3573.996650 0.0001 BFGS: 9867 18:11:17 -3573.996649 0.0001 BFGS: 9868 18:11:17 -3573.996651 0.0001 BFGS: 9869 18:11:17 -3573.996650 0.0001 BFGS: 9870 18:11:18 -3573.996650 0.0001 BFGS: 9871 18:11:18 -3573.996649 0.0001 BFGS: 9872 18:11:18 -3573.996651 0.0001 BFGS: 9873 18:11:18 -3573.996649 0.0001 BFGS: 9874 18:11:18 -3573.996650 0.0001 BFGS: 9875 18:11:18 -3573.996649 0.0001 BFGS: 9876 18:11:18 -3573.996651 0.0001 BFGS: 9877 18:11:18 -3573.996650 0.0001 BFGS: 9878 18:11:18 -3573.996650 0.0001 BFGS: 9879 18:11:19 -3573.996650 0.0001 BFGS: 9880 18:11:19 -3573.996649 0.0001 BFGS: 9881 18:11:19 -3573.996650 0.0001 BFGS: 9882 18:11:19 -3573.996650 0.0001 BFGS: 9883 18:11:19 -3573.996651 0.0001 BFGS: 9884 18:11:19 -3573.996650 0.0001 BFGS: 9885 18:11:19 -3573.996651 0.0001 BFGS: 9886 18:11:19 -3573.996649 0.0001 BFGS: 9887 18:11:19 -3573.996650 0.0001 BFGS: 9888 18:11:20 -3573.996650 0.0001 BFGS: 9889 18:11:20 -3573.996650 0.0001 BFGS: 9890 18:11:20 -3573.996650 0.0001 BFGS: 9891 18:11:20 -3573.996650 0.0001 BFGS: 9892 18:11:20 -3573.996650 0.0001 BFGS: 9893 18:11:20 -3573.996649 0.0001 BFGS: 9894 18:11:20 -3573.996650 0.0001 BFGS: 9895 18:11:20 -3573.996649 0.0001 BFGS: 9896 18:11:21 -3573.996651 0.0001 BFGS: 9897 18:11:21 -3573.996650 0.0001 BFGS: 9898 18:11:21 -3573.996649 0.0001 BFGS: 9899 18:11:21 -3573.996651 0.0001 BFGS: 9900 18:11:21 -3573.996650 0.0001 BFGS: 9901 18:11:21 -3573.996649 0.0001 BFGS: 9902 18:11:21 -3573.996650 0.0001 BFGS: 9903 18:11:21 -3573.996649 0.0001 BFGS: 9904 18:11:22 -3573.996650 0.0001 BFGS: 9905 18:11:22 -3573.996650 0.0001 BFGS: 9906 18:11:22 -3573.996650 0.0001 BFGS: 9907 18:11:22 -3573.996649 0.0001 BFGS: 9908 18:11:22 -3573.996651 0.0001 BFGS: 9909 18:11:22 -3573.996650 0.0001 BFGS: 9910 18:11:22 -3573.996650 0.0001 BFGS: 9911 18:11:22 -3573.996650 0.0001 BFGS: 9912 18:11:22 -3573.996650 0.0001 BFGS: 9913 18:11:23 -3573.996650 0.0001 BFGS: 9914 18:11:23 -3573.996650 0.0001 BFGS: 9915 18:11:23 -3573.996649 0.0001 BFGS: 9916 18:11:23 -3573.996651 0.0001 BFGS: 9917 18:11:23 -3573.996649 0.0001 BFGS: 9918 18:11:23 -3573.996651 0.0001 BFGS: 9919 18:11:23 -3573.996649 0.0001 BFGS: 9920 18:11:23 -3573.996649 0.0001 BFGS: 9921 18:11:23 -3573.996651 0.0001 BFGS: 9922 18:11:24 -3573.996649 0.0001 BFGS: 9923 18:11:24 -3573.996650 0.0001 BFGS: 9924 18:11:24 -3573.996650 0.0001 BFGS: 9925 18:11:24 -3573.996650 0.0001 BFGS: 9926 18:11:24 -3573.996650 0.0001 BFGS: 9927 18:11:24 -3573.996651 0.0001 BFGS: 9928 18:11:24 -3573.996650 0.0001 BFGS: 9929 18:11:25 -3573.996650 0.0001 BFGS: 9930 18:11:25 -3573.996650 0.0001 BFGS: 9931 18:11:25 -3573.996651 0.0001 BFGS: 9932 18:11:25 -3573.996649 0.0001 BFGS: 9933 18:11:25 -3573.996650 0.0001 BFGS: 9934 18:11:25 -3573.996650 0.0001 BFGS: 9935 18:11:25 -3573.996650 0.0001 BFGS: 9936 18:11:26 -3573.996650 0.0001 BFGS: 9937 18:11:26 -3573.996650 0.0001 BFGS: 9938 18:11:26 -3573.996649 0.0001 BFGS: 9939 18:11:26 -3573.996650 0.0001 BFGS: 9940 18:11:26 -3573.996650 0.0001 BFGS: 9941 18:11:26 -3573.996650 0.0001 BFGS: 9942 18:11:26 -3573.996650 0.0001 BFGS: 9943 18:11:26 -3573.996649 0.0001 BFGS: 9944 18:11:27 -3573.996650 0.0001 BFGS: 9945 18:11:27 -3573.996650 0.0001 BFGS: 9946 18:11:27 -3573.996650 0.0001 BFGS: 9947 18:11:27 -3573.996649 0.0001 BFGS: 9948 18:11:27 -3573.996651 0.0001 BFGS: 9949 18:11:27 -3573.996649 0.0001 BFGS: 9950 18:11:27 -3573.996650 0.0001 BFGS: 9951 18:11:27 -3573.996650 0.0001 BFGS: 9952 18:11:28 -3573.996650 0.0001 BFGS: 9953 18:11:28 -3573.996650 0.0001 BFGS: 9954 18:11:28 -3573.996650 0.0001 BFGS: 9955 18:11:28 -3573.996649 0.0001 BFGS: 9956 18:11:28 -3573.996650 0.0001 BFGS: 9957 18:11:28 -3573.996649 0.0001 BFGS: 9958 18:11:28 -3573.996650 0.0001 BFGS: 9959 18:11:28 -3573.996650 0.0001 BFGS: 9960 18:11:29 -3573.996650 0.0001 BFGS: 9961 18:11:29 -3573.996650 0.0001 BFGS: 9962 18:11:29 -3573.996650 0.0001 BFGS: 9963 18:11:29 -3573.996650 0.0001 BFGS: 9964 18:11:29 -3573.996649 0.0001 BFGS: 9965 18:11:29 -3573.996651 0.0001 BFGS: 9966 18:11:29 -3573.996649 0.0001 BFGS: 9967 18:11:29 -3573.996650 0.0001 BFGS: 9968 18:11:30 -3573.996649 0.0001 BFGS: 9969 18:11:30 -3573.996652 0.0001 BFGS: 9970 18:11:30 -3573.996649 0.0001 BFGS: 9971 18:11:30 -3573.996650 0.0001 BFGS: 9972 18:11:30 -3573.996650 0.0001 BFGS: 9973 18:11:30 -3573.996650 0.0001 BFGS: 9974 18:11:30 -3573.996651 0.0001 BFGS: 9975 18:11:30 -3573.996650 0.0001 BFGS: 9976 18:11:31 -3573.996650 0.0001 BFGS: 9977 18:11:31 -3573.996651 0.0001 BFGS: 9978 18:11:31 -3573.996649 0.0001 BFGS: 9979 18:11:31 -3573.996651 0.0001 BFGS: 9980 18:11:31 -3573.996649 0.0001 BFGS: 9981 18:11:31 -3573.996650 0.0001 BFGS: 9982 18:11:31 -3573.996649 0.0001 BFGS: 9983 18:11:31 -3573.996650 0.0001 BFGS: 9984 18:11:31 -3573.996650 0.0001 BFGS: 9985 18:11:32 -3573.996651 0.0001 BFGS: 9986 18:11:32 -3573.996649 0.0001 BFGS: 9987 18:11:32 -3573.996651 0.0001 BFGS: 9988 18:11:32 -3573.996649 0.0001 BFGS: 9989 18:11:32 -3573.996650 0.0001 BFGS: 9990 18:11:32 -3573.996651 0.0001 BFGS: 9991 18:11:32 -3573.996649 0.0001 BFGS: 9992 18:11:32 -3573.996650 0.0001 BFGS: 9993 18:11:32 -3573.996650 0.0001 BFGS: 9994 18:11:32 -3573.996650 0.0001 BFGS: 9995 18:11:33 -3573.996650 0.0001 BFGS: 9996 18:11:33 -3573.996650 0.0001 BFGS: 9997 18:11:33 -3573.996650 0.0001 BFGS: 9998 18:11:33 -3573.996650 0.0001 BFGS: 9999 18:11:33 -3573.996650 0.0001 BFGS: 10000 18:11:33 -3573.996650 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.201017885394915e-06 eV/Angstrom Maximum stress component: 9.189593156140175e-07 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 = [[1. 0.4597184 0.25 ] [0.5 0.9597184 0.25 ] [1. 0.5402816 0.75 ] [0.5 0.0402816 0.75 ] [0.21063676 0.10197196 0.63585072] [0.78936324 0.10197196 0.86414928] [0.71063676 0.60197196 0.63585072] [0.28936324 0.60197196 0.86414928] [0.78936324 0.89802804 0.36414928] [0.21063676 0.89802804 0.13585072] [0.28936324 0.39802804 0.36414928] [0.71063676 0.39802804 0.13585072] [0.26391837 0.84403775 0.89332407] [0.73608163 0.84403775 0.60667593] [0.76391837 0.34403775 0.89332407] [0.23608163 0.34403775 0.60667593] [0.73608163 0.15596225 0.10667593] [0.26391837 0.15596225 0.39332407] [0.23608163 0.65596225 0.10667593] [0.76391837 0.65596225 0.39332407] [0.16628735 0.97488095 0.38324814] [0.83371265 0.97488095 0.11675186] [0.66628735 0.47488095 0.38324814] [0.33371265 0.47488095 0.11675186] [0.83371265 0.02511905 0.61675186] [0.16628735 0.02511905 0.88324814] [0.33371265 0.52511905 0.61675186] [0.66628735 0.52511905 0.88324814] [0.11662987 0.06853762 0.12855835] [0.88337013 0.06853762 0.37144165] [0.61662987 0.56853762 0.12855835] [0.38337013 0.56853762 0.37144165] [0.88337013 0.93146238 0.87144165] [0.11662987 0.93146238 0.62855835] [0.38337013 0.43146238 0.87144165] [0.61662987 0.43146238 0.62855835] [0.5699602 0.43455584 0.87660325] [0.4300398 0.43455584 0.62339675] [0.0699602 0.93455584 0.87660325] [0.9300398 0.93455584 0.62339675] [0.4300398 0.56544416 0.12339675] [0.5699602 0.56544416 0.37660325] [0.9300398 0.06544416 0.12339675] [0.0699602 0.06544416 0.37660325] [0.45053418 0.05430513 0.97724976] [0.54946582 0.05430513 0.52275024] [0.95053418 0.55430513 0.97724976] [0.04946582 0.55430513 0.52275024] [0.54946582 0.94569487 0.02275024] [0.45053418 0.94569487 0.47724976] [0.04946582 0.44569487 0.02275024] [0.95053418 0.44569487 0.47724976] [0.81956376 0.27578904 0.64290682] [0.18043624 0.27578904 0.85709318] [0.31956376 0.77578904 0.64290682] [0.68043624 0.77578904 0.85709318] [0.18043624 0.72421096 0.35709318] [0.81956376 0.72421096 0.14290682] [0.68043624 0.22421096 0.35709318] [0.31956376 0.22421096 0.14290682] [0.30351719 0.97182779 0.17495085] [0.69648281 0.97182779 0.32504915] [0.80351719 0.47182779 0.17495085] [0.19648281 0.47182779 0.32504915] [0.69648281 0.02817221 0.82504915] [0.30351719 0.02817221 0.67495085] [0.19648281 0.52817221 0.82504915] [0.80351719 0.52817221 0.67495085] [0.66820538 0.27207947 0.87544578] [0.33179462 0.27207947 0.62455422] [0.16820538 0.77207947 0.87544578] [0.83179462 0.77207947 0.62455422] [0.33179462 0.72792053 0.12455422] [0.66820538 0.72792053 0.37544578] [0.83179462 0.22792053 0.12455422] [0.16820538 0.22792053 0.37544578] [0.73477492 0.10325963 0.58947731] [0.26522508 0.10325963 0.91052269] [0.23477492 0.60325963 0.58947731] [0.76522508 0.60325963 0.91052269] [0.26522508 0.89674037 0.41052269] [0.73477492 0.89674037 0.08947731] [0.76522508 0.39674037 0.41052269] [0.23477492 0.39674037 0.08947731] [0.57402467 0.18272694 0.86166355] [0.42597533 0.18272694 0.63833645] [0.07402467 0.68272694 0.86166355] [0.92597533 0.68272694 0.63833645] [0.42597533 0.81727306 0.13833645] [0.57402467 0.81727306 0.36166355] [0.92597533 0.31727306 0.13833645] [0.07402467 0.31727306 0.36166355] [0.1315606 0.68040083 0.6113718 ] [0.8684394 0.68040083 0.8886282 ] [0.6315606 0.18040083 0.6113718 ] [0.3684394 0.18040083 0.8886282 ] [0.8684394 0.31959917 0.3886282 ] [0.1315606 0.31959917 0.1113718 ] [0.3684394 0.81959917 0.3886282 ] [0.6315606 0.81959917 0.1113718 ] [0.57472498 0.69311047 0.87975831] [0.42527502 0.69311047 0.62024169] [0.07472498 0.19311047 0.87975831] [0.92527502 0.19311047 0.62024169] [0.42527502 0.30688953 0.12024169] [0.57472498 0.30688953 0.37975831] [0.92527502 0.80688953 0.12024169] [0.07472498 0.80688953 0.37975831] [0.47567014 0.70211945 0.37643937] [0.52432986 0.70211945 0.12356063] [0.97567014 0.20211945 0.37643937] [0.02432986 0.20211945 0.12356063] [0.52432986 0.29788055 0.62356063] [0.47567014 0.29788055 0.87643937] [0.02432986 0.79788055 0.62356063] [0.97567014 0.79788055 0.87643937] [0.61686932 0.68855795 0.62520767] [0.38313068 0.68855795 0.87479233] [0.11686932 0.18855795 0.62520767] [0.88313068 0.18855795 0.87479233] [0.38313068 0.31144205 0.37479233] [0.61686932 0.31144205 0.12520767] [0.88313068 0.81144205 0.37479233] [0.11686932 0.81144205 0.12520767] [0.5222974 0.5588474 0.6267125 ] [0.4777026 0.5588474 0.8732875 ] [0.0222974 0.0588474 0.6267125 ] [0.9777026 0.0588474 0.8732875 ] [0.4777026 0.4411526 0.3732875 ] [0.5222974 0.4411526 0.1267125 ] [0.9777026 0.9411526 0.3732875 ] [0.0222974 0.9411526 0.1267125 ] [0.5252429 0.80916378 0.62452887] [0.4747571 0.80916378 0.87547113] [0.0252429 0.30916378 0.62452887] [0.9747571 0.30916378 0.87547113] [0.4747571 0.19083622 0.37547113] [0.5252429 0.19083622 0.12452887] [0.9747571 0.69083622 0.37547113] [0.0252429 0.69083622 0.12452887] [0.35560731 0.06692335 0.44481928] [0.64439269 0.06692335 0.05518072] [0.85560731 0.56692335 0.44481928] [0.14439269 0.56692335 0.05518072] [0.64439269 0.93307665 0.55518072] [0.35560731 0.93307665 0.94481928] [0.14439269 0.43307665 0.55518072] [0.85560731 0.43307665 0.94481928] [0.60036386 0.93646421 0.79344229] [0.39963614 0.93646421 0.70655771] [0.10036386 0.43646421 0.79344229] [0.89963614 0.43646421 0.70655771] [0.39963614 0.06353579 0.20655771] [0.60036386 0.06353579 0.29344229] [0.89963614 0.56353579 0.20655771] [0.10036386 0.56353579 0.29344229] [0.78542709 0.15339222 0.36195442] [0.21457291 0.15339222 0.13804558] [0.28542709 0.65339222 0.36195442] [0.71457291 0.65339222 0.13804558] [0.21457291 0.84660778 0.63804558] [0.78542709 0.84660778 0.86195442] [0.71457291 0.34660778 0.63804558] [0.28542709 0.34660778 0.86195442]] cellpar = Cell([[58.39057699359896, -1.15859247619875e-16, -7.520466206079984], [-1.2315442254868806e-17, 23.025882685570085, 8.691849527204835e-17], [0.5212724669669286, 6.752471789915675e-17, 20.064033803575505]]) forces = [[-2.58797684e-24 3.22631958e-06 -2.10143933e-23] [-4.91627842e-23 3.22631958e-06 5.15927097e-23] [ 2.58797684e-24 -3.22631958e-06 2.10143933e-23] [ 4.91627842e-23 -3.22631958e-06 -5.15927097e-23] [ 1.26796037e-07 -1.50441345e-07 -2.14290933e-06] [-1.26796037e-07 -1.50441345e-07 2.14290933e-06] [ 1.26796037e-07 -1.50441345e-07 -2.14290933e-06] [-1.26796037e-07 -1.50441345e-07 2.14290933e-06] [-1.26796037e-07 1.50441345e-07 2.14290933e-06] [ 1.26796037e-07 1.50441345e-07 -2.14290933e-06] [-1.26796037e-07 1.50441345e-07 2.14290933e-06] [ 1.26796037e-07 1.50441345e-07 -2.14290933e-06] [-2.13555978e-06 1.10465879e-06 3.57154657e-06] [ 2.13555978e-06 1.10465879e-06 -3.57154657e-06] [-2.13555978e-06 1.10465879e-06 3.57154657e-06] [ 2.13555978e-06 1.10465879e-06 -3.57154657e-06] [ 2.13555978e-06 -1.10465879e-06 -3.57154657e-06] [-2.13555978e-06 -1.10465879e-06 3.57154657e-06] [ 2.13555978e-06 -1.10465879e-06 -3.57154657e-06] [-2.13555978e-06 -1.10465879e-06 3.57154657e-06] [-4.32018552e-07 -4.28055635e-07 4.66027632e-06] [ 4.32018552e-07 -4.28055635e-07 -4.66027632e-06] [-4.32018552e-07 -4.28055635e-07 4.66027632e-06] [ 4.32018552e-07 -4.28055635e-07 -4.66027632e-06] [ 4.32018552e-07 4.28055635e-07 -4.66027632e-06] [-4.32018552e-07 4.28055635e-07 4.66027632e-06] [ 4.32018552e-07 4.28055635e-07 -4.66027632e-06] [-4.32018552e-07 4.28055635e-07 4.66027632e-06] [ 5.25184358e-10 4.80998487e-06 -1.93573653e-06] [-5.25184358e-10 4.80998487e-06 1.93573653e-06] [ 5.25184358e-10 4.80998487e-06 -1.93573653e-06] [-5.25184358e-10 4.80998487e-06 1.93573653e-06] [-5.25184358e-10 -4.80998487e-06 1.93573653e-06] [ 5.25184358e-10 -4.80998487e-06 -1.93573653e-06] [-5.25184358e-10 -4.80998487e-06 1.93573653e-06] [ 5.25184358e-10 -4.80998487e-06 -1.93573653e-06] [ 3.17025151e-06 -3.41053078e-06 1.90232375e-06] [-3.17025151e-06 -3.41053078e-06 -1.90232375e-06] [ 3.17025151e-06 -3.41053078e-06 1.90232375e-06] [-3.17025151e-06 -3.41053078e-06 -1.90232375e-06] [-3.17025151e-06 3.41053078e-06 -1.90232375e-06] [ 3.17025151e-06 3.41053078e-06 1.90232375e-06] [-3.17025151e-06 3.41053078e-06 -1.90232375e-06] [ 3.17025151e-06 3.41053078e-06 1.90232375e-06] [-6.40828084e-07 3.76485967e-07 2.77110028e-06] [ 6.40828084e-07 3.76485967e-07 -2.77110028e-06] [-6.40828084e-07 3.76485967e-07 2.77110028e-06] [ 6.40828084e-07 3.76485967e-07 -2.77110028e-06] [ 6.40828084e-07 -3.76485967e-07 -2.77110028e-06] [-6.40828084e-07 -3.76485967e-07 2.77110028e-06] [ 6.40828084e-07 -3.76485967e-07 -2.77110028e-06] [-6.40828084e-07 -3.76485967e-07 2.77110028e-06] [-1.77993264e-06 -1.73409683e-06 -3.25761083e-06] [ 1.77993264e-06 -1.73409683e-06 3.25761083e-06] [-1.77993264e-06 -1.73409683e-06 -3.25761083e-06] [ 1.77993264e-06 -1.73409683e-06 3.25761083e-06] [ 1.77993264e-06 1.73409683e-06 3.25761083e-06] [-1.77993264e-06 1.73409683e-06 -3.25761083e-06] [ 1.77993264e-06 1.73409683e-06 3.25761083e-06] [-1.77993264e-06 1.73409683e-06 -3.25761083e-06] [-5.89553461e-07 9.35410126e-07 1.89964126e-06] [ 5.89553461e-07 9.35410126e-07 -1.89964126e-06] [-5.89553461e-07 9.35410126e-07 1.89964126e-06] [ 5.89553461e-07 9.35410126e-07 -1.89964126e-06] [ 5.89553461e-07 -9.35410126e-07 -1.89964126e-06] [-5.89553461e-07 -9.35410126e-07 1.89964126e-06] [ 5.89553461e-07 -9.35410126e-07 -1.89964126e-06] [-5.89553461e-07 -9.35410126e-07 1.89964126e-06] [ 1.01792007e-06 5.20101789e-06 3.83297312e-07] [-1.01792007e-06 5.20101789e-06 -3.83297312e-07] [ 1.01792007e-06 5.20101789e-06 3.83297312e-07] [-1.01792007e-06 5.20101789e-06 -3.83297312e-07] [-1.01792007e-06 -5.20101789e-06 -3.83297312e-07] [ 1.01792007e-06 -5.20101789e-06 3.83297312e-07] [-1.01792007e-06 -5.20101789e-06 -3.83297312e-07] [ 1.01792007e-06 -5.20101789e-06 3.83297312e-07] [-1.50082074e-06 1.20611498e-06 -6.35975120e-07] [ 1.50082074e-06 1.20611498e-06 6.35975120e-07] [-1.50082074e-06 1.20611498e-06 -6.35975120e-07] [ 1.50082074e-06 1.20611498e-06 6.35975120e-07] [ 1.50082074e-06 -1.20611498e-06 6.35975120e-07] [-1.50082074e-06 -1.20611498e-06 -6.35975120e-07] [ 1.50082074e-06 -1.20611498e-06 6.35975120e-07] [-1.50082074e-06 -1.20611498e-06 -6.35975120e-07] [ 7.52434900e-07 1.23325988e-06 2.36896862e-06] [-7.52434900e-07 1.23325988e-06 -2.36896862e-06] [ 7.52434900e-07 1.23325988e-06 2.36896862e-06] [-7.52434900e-07 1.23325988e-06 -2.36896862e-06] [-7.52434900e-07 -1.23325988e-06 -2.36896862e-06] [ 7.52434900e-07 -1.23325988e-06 2.36896862e-06] [-7.52434900e-07 -1.23325988e-06 -2.36896862e-06] [ 7.52434900e-07 -1.23325988e-06 2.36896862e-06] [ 8.11635401e-07 -2.15277187e-06 -2.49125437e-06] [-8.11635401e-07 -2.15277187e-06 2.49125437e-06] [ 8.11635401e-07 -2.15277187e-06 -2.49125437e-06] [-8.11635401e-07 -2.15277187e-06 2.49125437e-06] [-8.11635401e-07 2.15277187e-06 2.49125437e-06] [ 8.11635401e-07 2.15277187e-06 -2.49125437e-06] [-8.11635401e-07 2.15277187e-06 2.49125437e-06] [ 8.11635401e-07 2.15277187e-06 -2.49125437e-06] [-4.70218373e-07 9.07148958e-07 7.32786792e-07] [ 4.70218373e-07 9.07148958e-07 -7.32786792e-07] [-4.70218373e-07 9.07148958e-07 7.32786792e-07] [ 4.70218373e-07 9.07148958e-07 -7.32786792e-07] [ 4.70218373e-07 -9.07148958e-07 -7.32786792e-07] [-4.70218373e-07 -9.07148958e-07 7.32786792e-07] [ 4.70218373e-07 -9.07148958e-07 -7.32786792e-07] [-4.70218373e-07 -9.07148958e-07 7.32786792e-07] [ 1.26344393e-06 1.26213377e-06 4.59056967e-07] [-1.26344393e-06 1.26213377e-06 -4.59056967e-07] [ 1.26344393e-06 1.26213377e-06 4.59056967e-07] [-1.26344393e-06 1.26213377e-06 -4.59056967e-07] [-1.26344393e-06 -1.26213377e-06 -4.59056967e-07] [ 1.26344393e-06 -1.26213377e-06 4.59056967e-07] [-1.26344393e-06 -1.26213377e-06 -4.59056967e-07] [ 1.26344393e-06 -1.26213377e-06 4.59056967e-07] [ 7.56990280e-07 3.87892493e-07 -1.88760481e-06] [-7.56990280e-07 3.87892493e-07 1.88760481e-06] [ 7.56990280e-07 3.87892493e-07 -1.88760481e-06] [-7.56990280e-07 3.87892493e-07 1.88760481e-06] [-7.56990280e-07 -3.87892493e-07 1.88760481e-06] [ 7.56990280e-07 -3.87892493e-07 -1.88760481e-06] [-7.56990280e-07 -3.87892493e-07 1.88760481e-06] [ 7.56990280e-07 -3.87892493e-07 -1.88760481e-06] [ 3.76696130e-07 1.62625297e-06 -1.38429214e-06] [-3.76696130e-07 1.62625297e-06 1.38429214e-06] [ 3.76696130e-07 1.62625297e-06 -1.38429214e-06] [-3.76696130e-07 1.62625297e-06 1.38429214e-06] [-3.76696130e-07 -1.62625297e-06 1.38429214e-06] [ 3.76696130e-07 -1.62625297e-06 -1.38429214e-06] [-3.76696130e-07 -1.62625297e-06 1.38429214e-06] [ 3.76696130e-07 -1.62625297e-06 -1.38429214e-06] [-4.73111727e-07 1.49362905e-06 9.03403729e-07] [ 4.73111727e-07 1.49362905e-06 -9.03403729e-07] [-4.73111727e-07 1.49362905e-06 9.03403729e-07] [ 4.73111727e-07 1.49362905e-06 -9.03403729e-07] [ 4.73111727e-07 -1.49362905e-06 -9.03403729e-07] [-4.73111727e-07 -1.49362905e-06 9.03403729e-07] [ 4.73111727e-07 -1.49362905e-06 -9.03403729e-07] [-4.73111727e-07 -1.49362905e-06 9.03403729e-07] [-1.53466560e-06 -3.95580861e-08 3.21423503e-07] [ 1.53466560e-06 -3.95580861e-08 -3.21423503e-07] [-1.53466560e-06 -3.95580861e-08 3.21423503e-07] [ 1.53466560e-06 -3.95580861e-08 -3.21423503e-07] [ 1.53466560e-06 3.95580861e-08 -3.21423503e-07] [-1.53466560e-06 3.95580861e-08 3.21423503e-07] [ 1.53466560e-06 3.95580861e-08 -3.21423503e-07] [-1.53466560e-06 3.95580861e-08 3.21423503e-07] [ 1.57994666e-06 -4.48760276e-07 2.74711087e-06] [-1.57994666e-06 -4.48760276e-07 -2.74711087e-06] [ 1.57994666e-06 -4.48760276e-07 2.74711087e-06] [-1.57994666e-06 -4.48760276e-07 -2.74711087e-06] [-1.57994666e-06 4.48760276e-07 -2.74711087e-06] [ 1.57994666e-06 4.48760276e-07 2.74711087e-06] [-1.57994666e-06 4.48760276e-07 -2.74711087e-06] [ 1.57994666e-06 4.48760276e-07 2.74711087e-06] [ 7.23671648e-07 -2.24375156e-06 1.79920620e-06] [-7.23671648e-07 -2.24375156e-06 -1.79920620e-06] [ 7.23671648e-07 -2.24375156e-06 1.79920620e-06] [-7.23671648e-07 -2.24375156e-06 -1.79920620e-06] [-7.23671648e-07 2.24375156e-06 -1.79920620e-06] [ 7.23671648e-07 2.24375156e-06 1.79920620e-06] [-7.23671648e-07 2.24375156e-06 -1.79920620e-06] [ 7.23671648e-07 2.24375156e-06 1.79920620e-06]] stress = [ 9.18959316e-07 5.31047801e-07 -1.07055050e-07 1.75958649e-25 3.14292946e-07 4.26022133e-25] energy per atom = -21.792662497434996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0