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_CarreHorbachIspas_2008_SiO__SM_886641404623_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 08:45:15 -3927.374942 30.458256 BFGS: 1 08:45:16 -3929.457767 30.406535 BFGS: 2 08:45:16 -3930.742789 30.357608 BFGS: 3 08:45:16 -3931.569148 30.310733 BFGS: 4 08:45:17 -3932.084818 30.265539 BFGS: 5 08:45:18 -3932.378398 30.221618 BFGS: 6 08:45:19 -3932.506629 30.178744 BFGS: 7 08:45:20 -3932.497477 30.136815 BFGS: 8 08:45:20 -3932.385696 30.095452 BFGS: 9 08:45:22 -3932.187823 30.054578 BFGS: 10 08:45:24 -3931.925103 30.014177 BFGS: 11 08:45:24 -3931.601322 29.974092 BFGS: 12 08:45:26 -3931.230348 29.934427 BFGS: 13 08:45:28 -3930.819935 29.894977 BFGS: 14 08:45:29 -3930.378603 29.855724 BFGS: 15 08:45:30 -3929.921149 29.816577 BFGS: 16 08:45:32 -3929.443560 29.777625 BFGS: 17 08:45:33 -3928.961113 29.738759 BFGS: 18 08:45:35 -3928.471621 29.699992 BFGS: 19 08:45:37 -3927.991444 29.661234 BFGS: 20 08:45:39 -3927.524159 29.622425 BFGS: 21 08:45:40 -3927.061217 29.583637 BFGS: 22 08:45:42 -3926.601820 29.544932 BFGS: 23 08:45:45 -3926.151874 29.506299 BFGS: 24 08:45:47 -3925.682983 29.467735 BFGS: 25 08:45:50 -3925.165898 29.429328 BFGS: 26 08:45:52 -3924.587300 29.391292 BFGS: 27 08:45:52 -3923.970843 29.353525 BFGS: 28 08:45:53 -3923.306465 29.316103 BFGS: 29 08:45:55 -3922.628013 29.278812 BFGS: 30 08:45:56 -3921.929815 29.241742 BFGS: 31 08:45:57 -3921.215975 29.204832 BFGS: 32 08:45:59 -3920.505499 29.167872 BFGS: 33 08:46:00 -3919.791229 29.131002 BFGS: 34 08:46:01 -3919.079152 29.094140 BFGS: 35 08:46:03 -3918.369693 29.057384 BFGS: 36 08:46:04 -3917.670340 29.020583 BFGS: 37 08:46:05 -3916.972136 28.983865 BFGS: 38 08:46:06 -3916.292357 28.947063 BFGS: 39 08:46:07 -3915.623483 28.910243 BFGS: 40 08:46:08 -3914.963862 28.873425 BFGS: 41 08:46:10 -3914.312820 28.836624 BFGS: 42 08:46:10 -3913.664960 28.799819 BFGS: 43 08:46:12 -3913.025787 28.763050 BFGS: 44 08:46:13 -3912.392575 28.726271 BFGS: 45 08:46:14 -3911.759627 28.689546 BFGS: 46 08:46:15 -3911.132619 28.652887 BFGS: 47 08:46:16 -3910.509854 28.616294 BFGS: 48 08:46:17 -3909.891812 28.579697 BFGS: 49 08:46:18 -3909.285118 28.543025 BFGS: 50 08:46:19 -3908.678569 28.506507 BFGS: 51 08:46:20 -3908.083266 28.469976 BFGS: 52 08:46:21 -3907.485341 28.433500 BFGS: 53 08:46:22 -3906.902766 28.397018 BFGS: 54 08:46:23 -3906.327540 28.360517 BFGS: 55 08:46:25 -3905.760497 28.323986 BFGS: 56 08:46:26 -3905.190644 28.287572 BFGS: 57 08:46:27 -3904.632017 28.251111 BFGS: 58 08:46:29 -3904.073545 28.214776 BFGS: 59 08:46:30 -3903.521802 28.178504 BFGS: 60 08:46:30 -3902.979844 28.142106 BFGS: 61 08:46:31 -3902.437878 28.105902 BFGS: 62 08:46:33 -3901.904167 28.069575 BFGS: 63 08:46:34 -3901.381447 28.033263 BFGS: 64 08:46:35 -3900.853218 27.997033 BFGS: 65 08:46:36 -3900.335898 27.960802 BFGS: 66 08:46:37 -3899.821380 27.924685 BFGS: 67 08:46:38 -3899.318023 27.888504 BFGS: 68 08:46:39 -3898.811757 27.852412 BFGS: 69 08:46:41 -3898.316591 27.816352 BFGS: 70 08:46:42 -3897.829418 27.780290 BFGS: 71 08:46:43 -3897.342386 27.744279 BFGS: 72 08:46:44 -3896.863536 27.708368 BFGS: 73 08:46:45 -3896.390542 27.672414 BFGS: 74 08:46:46 -3895.925728 27.636426 BFGS: 75 08:46:47 -3895.466537 27.600457 BFGS: 76 08:46:48 -3895.015804 27.564501 BFGS: 77 08:46:49 -3894.562448 27.528607 BFGS: 78 08:46:49 -3894.114964 27.492838 BFGS: 79 08:46:50 -3893.673178 27.457101 BFGS: 80 08:46:51 -3893.235730 27.421323 BFGS: 81 08:46:53 -3892.808040 27.385533 BFGS: 82 08:46:54 -3892.389122 27.349681 BFGS: 83 08:46:54 -3891.975412 27.313899 BFGS: 84 08:46:55 -3891.567601 27.278164 BFGS: 85 08:46:56 -3891.162595 27.242417 BFGS: 86 08:46:56 -3890.760599 27.206655 BFGS: 87 08:46:56 -3890.369542 27.170899 BFGS: 88 08:46:57 -3889.973437 27.135267 BFGS: 89 08:46:58 -3889.590782 27.099609 BFGS: 90 08:46:59 -3889.216601 27.063979 BFGS: 91 08:47:00 -3888.845391 27.028372 BFGS: 92 08:47:01 -3888.476894 26.992770 BFGS: 93 08:47:01 -3888.119583 26.957134 BFGS: 94 08:47:02 -3887.762373 26.921580 BFGS: 95 08:47:02 -3887.413359 26.886005 BFGS: 96 08:47:03 -3887.075446 26.850413 BFGS: 97 08:47:04 -3886.730665 26.814892 BFGS: 98 08:47:04 -3886.395670 26.779492 BFGS: 99 08:47:05 -3886.066350 26.744044 BFGS: 100 08:47:06 -3885.742071 26.708551 BFGS: 101 08:47:07 -3885.426632 26.673105 BFGS: 102 08:47:08 -3885.108181 26.637718 BFGS: 103 08:47:09 -3884.806219 26.602269 BFGS: 104 08:47:10 -3884.508552 26.566898 BFGS: 105 08:47:11 -3884.215110 26.531586 BFGS: 106 08:47:12 -3883.932790 26.496145 BFGS: 107 08:47:13 -3883.655766 26.460710 BFGS: 108 08:47:14 -3883.376508 26.425379 BFGS: 109 08:47:15 -3883.102541 26.390162 BFGS: 110 08:47:16 -3882.837314 26.354779 BFGS: 111 08:47:16 -3882.580144 26.319443 BFGS: 112 08:47:17 -3882.323277 26.284098 BFGS: 113 08:47:18 -3882.070227 25.777261 BFGS: 114 08:47:19 -3881.914491 25.741876 BFGS: 115 08:47:20 -3881.757031 25.706580 BFGS: 116 08:47:21 -3881.602014 25.671303 BFGS: 117 08:47:21 -3881.452880 25.636056 BFGS: 118 08:47:22 -3881.298200 25.600939 BFGS: 119 08:47:22 -3881.157710 25.565723 BFGS: 120 08:47:23 -3881.013354 25.530631 BFGS: 121 08:47:24 -3880.884122 25.964201 BFGS: 122 08:47:25 -3880.762255 25.460160 BFGS: 123 08:47:26 -3880.718317 25.424472 BFGS: 124 08:47:26 -3880.672114 25.388927 BFGS: 125 08:47:27 -3880.623166 25.353420 BFGS: 126 08:47:27 -3880.575860 25.318005 BFGS: 127 08:47:28 -3880.535124 25.282603 BFGS: 128 08:47:29 -3880.496465 25.247251 BFGS: 129 08:47:30 -3880.464146 25.211918 BFGS: 130 08:47:30 -3880.430443 25.176629 BFGS: 131 08:47:31 -3880.400270 25.141541 BFGS: 132 08:47:32 -3880.378530 25.106315 BFGS: 133 08:47:33 -3880.361830 25.071063 BFGS: 134 08:47:34 -3880.354459 25.744809 BFGS: 135 08:47:35 -3880.361237 25.000459 BFGS: 136 08:47:36 -3880.478005 24.964547 BFGS: 137 08:47:36 -3880.582613 24.928864 BFGS: 138 08:47:37 -3880.689517 24.893173 BFGS: 139 08:47:37 -3880.798286 24.857547 BFGS: 140 08:47:38 -3880.908007 24.821986 BFGS: 141 08:47:38 -3881.017327 24.786527 BFGS: 142 08:47:39 -3881.126810 24.751149 BFGS: 143 08:47:41 -3881.247019 25.412430 BFGS: 144 08:47:42 -3881.387460 24.680230 BFGS: 145 08:47:43 -3881.617888 24.644236 BFGS: 146 08:47:44 -3881.834767 24.608421 BFGS: 147 08:47:45 -3882.049443 25.263936 BFGS: 148 08:47:46 -3882.293087 25.226725 BFGS: 149 08:47:47 -3882.544172 24.500982 BFGS: 150 08:47:48 -3882.967184 24.465230 BFGS: 151 08:47:49 -3883.402925 24.429343 BFGS: 152 08:47:49 -3883.834240 24.393589 BFGS: 153 08:47:50 -3884.277381 24.357579 BFGS: 154 08:47:51 -3884.718761 24.321676 BFGS: 155 08:47:52 -3885.166591 24.285766 BFGS: 156 08:47:52 -3885.630420 24.929121 BFGS: 157 08:47:53 -3885.975696 24.213859 BFGS: 158 08:47:54 -3886.486122 24.177551 BFGS: 159 08:47:55 -3887.005042 24.141338 BFGS: 160 08:47:56 -3887.519909 24.105263 BFGS: 161 08:47:56 -3888.038703 24.069243 BFGS: 162 08:47:57 -3888.558665 24.033212 BFGS: 163 08:47:58 -3889.079595 23.997215 BFGS: 164 08:47:59 -3889.603940 23.961228 BFGS: 165 08:48:00 -3890.125903 23.925285 BFGS: 166 08:48:01 -3890.652371 24.555748 BFGS: 167 08:48:04 -3891.068932 23.853527 BFGS: 168 08:48:05 -3891.643127 23.817286 BFGS: 169 08:48:06 -3892.215541 23.781153 BFGS: 170 08:48:07 -3892.793228 24.406360 BFGS: 171 08:48:08 -3893.237992 23.709257 BFGS: 172 08:48:10 -3893.855975 23.672920 BFGS: 173 08:48:10 -3894.467730 23.636771 BFGS: 174 08:48:11 -3895.082733 24.256933 BFGS: 175 08:48:11 -3895.583244 23.564749 BFGS: 176 08:48:13 -3896.231030 23.528576 BFGS: 177 08:48:14 -3896.870516 23.492546 BFGS: 178 08:48:15 -3897.514837 24.107763 BFGS: 179 08:48:16 -3898.037689 23.420697 BFGS: 180 08:48:17 -3898.721246 24.033287 BFGS: 181 08:48:17 -3899.277806 23.348675 BFGS: 182 08:48:18 -3899.986827 23.312472 BFGS: 183 08:48:19 -3900.679915 23.276460 BFGS: 184 08:48:20 -3901.368937 23.240527 BFGS: 185 08:48:21 -3902.049313 23.204716 BFGS: 186 08:48:22 -3902.713540 23.169025 BFGS: 187 08:48:23 -3903.391680 23.773554 BFGS: 188 08:48:24 -3903.960393 23.097917 BFGS: 189 08:48:24 -3904.677794 23.062015 BFGS: 190 08:48:25 -3905.388574 23.026280 BFGS: 191 08:48:26 -3906.093743 22.990619 BFGS: 192 08:48:27 -3906.812821 23.589040 BFGS: 193 08:48:28 -3907.418479 22.919587 BFGS: 194 08:48:29 -3908.168512 22.883885 BFGS: 195 08:48:31 -3908.917537 22.848254 BFGS: 196 08:48:33 -3909.664875 22.812689 BFGS: 197 08:48:33 -3910.416535 22.777185 BFGS: 198 08:48:34 -3911.176375 22.741715 BFGS: 199 08:48:34 -3911.925654 22.706354 BFGS: 200 08:48:35 -3912.685482 22.670998 BFGS: 201 08:48:35 -3913.445145 22.635741 BFGS: 202 08:48:36 -3914.207099 22.600635 BFGS: 203 08:48:37 -3914.971877 22.565701 BFGS: 204 08:48:38 -3915.748567 22.530623 BFGS: 205 08:48:40 -3916.520801 22.495650 BFGS: 206 08:48:41 -3917.305177 22.460711 BFGS: 207 08:48:42 -3918.079612 22.425933 BFGS: 208 08:48:43 -3918.860055 22.391329 BFGS: 209 08:48:44 -3919.650028 22.356778 BFGS: 210 08:48:45 -3920.445796 22.322194 BFGS: 211 08:48:46 -3921.246416 22.287718 BFGS: 212 08:48:48 -3922.043223 22.253348 BFGS: 213 08:48:48 -3922.851662 22.218991 BFGS: 214 08:48:50 -3923.660068 22.184783 BFGS: 215 08:48:51 -3924.468521 22.150654 BFGS: 216 08:48:53 -3925.278505 22.116599 BFGS: 217 08:48:53 -3926.089495 22.082808 BFGS: 218 08:48:54 -3926.914069 22.048950 BFGS: 219 08:48:55 -3927.732776 22.015278 BFGS: 220 08:48:55 -3928.556214 21.981702 BFGS: 221 08:48:56 -3929.384647 21.948179 BFGS: 222 08:48:56 -3930.209320 21.914928 BFGS: 223 08:48:56 -3931.044513 21.881604 BFGS: 224 08:48:56 -3931.873079 21.848419 BFGS: 225 08:48:56 -3932.703653 21.815451 BFGS: 226 08:48:57 -3933.541242 21.782517 BFGS: 227 08:48:57 -3934.377657 21.749718 BFGS: 228 08:48:58 -3935.217976 21.717025 BFGS: 229 08:48:58 -3936.048975 21.684545 BFGS: 230 08:48:59 -3936.883915 21.652137 BFGS: 231 08:49:00 -3937.725760 21.619813 BFGS: 232 08:49:01 -3938.568625 21.587626 BFGS: 233 08:49:02 -3939.412598 21.555570 BFGS: 234 08:49:03 -3940.260883 21.523616 BFGS: 235 08:49:04 -3941.093434 21.491921 BFGS: 236 08:49:05 -3941.943650 21.460193 BFGS: 237 08:49:06 -3942.786762 21.428647 BFGS: 238 08:49:08 -3943.633792 21.397147 BFGS: 239 08:49:09 -3944.484667 21.365805 BFGS: 240 08:49:10 -3945.333896 21.334553 BFGS: 241 08:49:10 -3946.184359 21.303404 BFGS: 242 08:49:11 -3947.038629 21.272377 BFGS: 243 08:49:12 -3947.899886 21.241372 BFGS: 244 08:49:13 -3948.758353 21.210453 BFGS: 245 08:49:13 -3949.616515 21.179699 BFGS: 246 08:49:15 -3950.476211 21.148996 BFGS: 247 08:49:16 -3951.333282 21.118424 BFGS: 248 08:49:16 -3952.190517 21.087984 BFGS: 249 08:49:17 -3953.057574 21.057430 BFGS: 250 08:49:18 -3953.926351 21.026977 BFGS: 251 08:49:18 -3954.797153 20.996579 BFGS: 252 08:49:19 -3955.666888 20.966258 BFGS: 253 08:49:19 -3956.519279 20.936162 BFGS: 254 08:49:20 -3957.401201 20.905901 BFGS: 255 08:49:20 -3958.277062 20.875691 BFGS: 256 08:49:21 -3959.152422 20.845555 BFGS: 257 08:49:21 -3960.032430 20.815471 BFGS: 258 08:49:22 -3960.906752 20.785441 BFGS: 259 08:49:24 -3961.791307 20.755393 BFGS: 260 08:49:24 -3962.669953 20.725392 BFGS: 261 08:49:25 -3963.561933 20.695310 BFGS: 262 08:49:26 -3964.447877 20.665314 BFGS: 263 08:49:27 -3965.339073 20.635260 BFGS: 264 08:49:28 -3966.235127 20.605218 BFGS: 265 08:49:28 -3967.130875 20.575153 BFGS: 266 08:49:29 -3968.031341 20.545079 BFGS: 267 08:49:30 -3968.928721 20.515154 BFGS: 268 08:49:30 -3969.824966 20.485149 BFGS: 269 08:49:31 -3970.734311 20.455023 BFGS: 270 08:49:32 -3971.628991 20.425048 BFGS: 271 08:49:33 -3972.533517 20.395004 BFGS: 272 08:49:34 -3973.434261 20.364982 BFGS: 273 08:49:34 -3974.341840 20.334829 BFGS: 274 08:49:34 -3975.247748 20.304786 BFGS: 275 08:49:34 -3976.160088 20.274663 BFGS: 276 08:49:35 -3977.081346 20.244472 BFGS: 277 08:49:35 -3977.994644 20.214395 BFGS: 278 08:49:35 -3978.902698 20.184318 BFGS: 279 08:49:36 -3979.822963 20.154120 BFGS: 280 08:49:37 -3980.733015 20.123956 BFGS: 281 08:49:38 -3981.648092 20.093777 BFGS: 282 08:49:39 -3982.551007 20.063836 BFGS: 283 08:49:40 -3983.469230 20.033655 BFGS: 284 08:49:40 -3984.377771 20.003596 BFGS: 285 08:49:41 -3985.289559 19.973470 BFGS: 286 08:49:43 -3986.191065 19.943481 BFGS: 287 08:49:43 -3987.095437 19.913395 BFGS: 288 08:49:44 -3987.996961 19.883440 BFGS: 289 08:49:44 -3988.889596 19.853450 BFGS: 290 08:49:45 -3989.781431 19.823541 BFGS: 291 08:49:46 -3990.671958 19.793610 BFGS: 292 08:49:47 -3991.555528 19.763707 BFGS: 293 08:49:48 -3992.423405 19.733948 BFGS: 294 08:49:49 -3993.308585 19.704009 BFGS: 295 08:49:49 -3994.183042 19.674115 BFGS: 296 08:49:50 -3995.040744 19.644375 BFGS: 297 08:49:50 -3995.898207 19.614587 BFGS: 298 08:49:52 -3996.746809 19.584839 BFGS: 299 08:49:54 -3997.599860 19.555061 BFGS: 300 08:49:55 -3998.440648 19.525348 BFGS: 301 08:49:56 -3999.274389 19.495688 BFGS: 302 08:49:58 -4000.095289 19.465995 BFGS: 303 08:49:59 -4000.919374 19.436369 BFGS: 304 08:50:00 -4001.733123 19.406696 BFGS: 305 08:50:01 -4002.532911 19.377037 BFGS: 306 08:50:02 -4003.332605 19.347351 BFGS: 307 08:50:04 -4004.120752 19.317699 BFGS: 308 08:50:04 -4004.893346 19.288103 BFGS: 309 08:50:05 -4005.655234 19.258487 BFGS: 310 08:50:06 -4006.415727 19.228833 BFGS: 311 08:50:07 -4007.169498 19.199106 BFGS: 312 08:50:08 -4007.907765 19.169504 BFGS: 313 08:50:10 -4008.635551 19.139876 BFGS: 314 08:50:11 -4009.347564 19.110218 BFGS: 315 08:50:12 -4010.051647 19.080590 BFGS: 316 08:50:14 -4010.739470 19.051116 BFGS: 317 08:50:15 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-2739.697791 3.052117 BFGS: 1985 09:10:51 -2739.163909 3.048912 BFGS: 1986 09:10:52 -2738.630854 3.045684 BFGS: 1987 09:10:54 -2738.095892 3.042465 BFGS: 1988 09:10:56 -2737.564291 3.039234 BFGS: 1989 09:10:56 -2737.032109 3.036005 BFGS: 1990 09:10:57 -2736.502003 3.032728 BFGS: 1991 09:10:58 -2735.972595 3.029437 BFGS: 1992 09:11:00 -2735.443964 3.026132 BFGS: 1993 09:11:01 -2734.915989 3.022813 BFGS: 1994 09:11:03 -2734.388698 3.019479 BFGS: 1995 09:11:05 -2733.862109 3.016132 BFGS: 1996 09:11:07 -2733.336192 3.012771 BFGS: 1997 09:11:09 -2732.813503 3.009382 BFGS: 1998 09:11:10 -2732.288941 3.005994 BFGS: 1999 09:11:10 -2731.762344 3.002601 BFGS: 2000 09:11:10 -2731.239041 2.999183 BFGS: 2001 09:11:11 -2730.716282 2.995720 BFGS: 2002 09:11:11 -2730.194166 2.992269 BFGS: 2003 09:11:11 -2729.667430 2.988847 BFGS: 2004 09:11:11 -2729.146572 2.985378 BFGS: 2005 09:11:12 -2728.623553 2.981917 BFGS: 2006 09:11:12 -2728.101082 2.978424 BFGS: 2007 09:11:13 -2727.581917 2.974916 BFGS: 2008 09:11:14 -2727.060612 2.971428 BFGS: 2009 09:11:15 -2726.542440 2.967895 BFGS: 2010 09:11:17 -2726.024684 2.964350 BFGS: 2011 09:11:18 -2725.512800 2.960792 BFGS: 2012 09:11:19 -2724.996089 2.957224 BFGS: 2013 09:11:20 -2724.477181 2.953644 BFGS: 2014 09:11:21 -2723.961341 2.950053 BFGS: 2015 09:11:22 -2723.445942 2.946445 BFGS: 2016 09:11:23 -2722.933672 2.942826 BFGS: 2017 09:11:23 -2722.416514 2.939204 BFGS: 2018 09:11:24 -2721.899561 2.935587 BFGS: 2019 09:11:25 -2721.388360 2.931939 BFGS: 2020 09:11:25 -2720.872241 2.928308 BFGS: 2021 09:11:26 -2720.358987 2.924645 BFGS: 2022 09:11:26 -2719.843471 2.920973 BFGS: 2023 09:11:27 -2719.328353 2.917293 BFGS: 2024 09:11:27 -2718.816038 2.913603 BFGS: 2025 09:11:28 -2718.301455 2.909904 BFGS: 2026 09:11:28 -2717.789600 2.906197 BFGS: 2027 09:11:29 -2717.278200 2.902482 BFGS: 2028 09:11:30 -2716.764179 2.898762 BFGS: 2029 09:11:31 -2716.250410 2.895032 BFGS: 2030 09:11:31 -2715.742109 2.891260 BFGS: 2031 09:11:33 -2715.228676 2.887519 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-2108.346460 0.305673 BFGS: 4075 09:32:39 -2108.312675 0.302815 BFGS: 4076 09:32:39 -2108.277786 0.300112 BFGS: 4077 09:32:39 -2108.241894 0.297447 BFGS: 4078 09:32:40 -2108.205454 0.294876 BFGS: 4079 09:32:41 -2108.168840 0.292462 BFGS: 4080 09:32:41 -2108.127244 0.292337 BFGS: 4081 09:32:41 -2108.091216 0.292217 BFGS: 4082 09:32:42 -2108.055520 0.292105 BFGS: 4083 09:32:42 -2108.020383 0.292004 BFGS: 4084 09:32:42 -2107.982913 0.291940 BFGS: 4085 09:32:42 -2107.948089 0.291864 BFGS: 4086 09:32:43 -2107.912815 0.291792 BFGS: 4087 09:32:43 -2107.876665 0.291731 BFGS: 4088 09:32:43 -2107.839001 0.291674 BFGS: 4089 09:32:43 -2107.799298 0.291624 BFGS: 4090 09:32:43 -2107.754366 0.291578 BFGS: 4091 09:32:44 -2107.711570 0.291500 BFGS: 4092 09:32:44 -2107.662850 0.291457 BFGS: 4093 09:32:45 -2107.613097 0.291403 BFGS: 4094 09:32:45 -2107.555158 0.291384 BFGS: 4095 09:32:46 -2107.497476 0.291331 BFGS: 4096 09:32:47 -2107.437740 0.291277 BFGS: 4097 09:32:47 -2107.379783 0.291211 BFGS: 4098 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10:16:26 -1987.093442 0.000000 BFGS: 9894 10:16:27 -1987.093443 0.000000 BFGS: 9895 10:16:27 -1987.093442 0.000000 BFGS: 9896 10:16:28 -1987.093443 0.000000 BFGS: 9897 10:16:28 -1987.093442 0.000000 BFGS: 9898 10:16:29 -1987.093442 0.000000 BFGS: 9899 10:16:29 -1987.093442 0.000000 BFGS: 9900 10:16:30 -1987.093442 0.000000 BFGS: 9901 10:16:31 -1987.093442 0.000000 BFGS: 9902 10:16:31 -1987.093442 0.000000 BFGS: 9903 10:16:32 -1987.093442 0.000000 BFGS: 9904 10:16:33 -1987.093443 0.000000 BFGS: 9905 10:16:34 -1987.093442 0.000000 BFGS: 9906 10:16:35 -1987.093443 0.000000 BFGS: 9907 10:16:36 -1987.093442 0.000000 BFGS: 9908 10:16:36 -1987.093442 0.000000 BFGS: 9909 10:16:37 -1987.093442 0.000000 BFGS: 9910 10:16:37 -1987.093443 0.000000 BFGS: 9911 10:16:38 -1987.093442 0.000000 BFGS: 9912 10:16:38 -1987.093443 0.000000 BFGS: 9913 10:16:39 -1987.093442 0.000000 BFGS: 9914 10:16:39 -1987.093442 0.000000 BFGS: 9915 10:16:40 -1987.093443 0.000000 BFGS: 9916 10:16:40 -1987.093442 0.000000 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10:17:23 -1987.093442 0.000000 BFGS: 9989 10:17:24 -1987.093442 0.000000 BFGS: 9990 10:17:24 -1987.093443 0.000000 BFGS: 9991 10:17:25 -1987.093442 0.000000 BFGS: 9992 10:17:25 -1987.093442 0.000000 BFGS: 9993 10:17:26 -1987.093442 0.000000 BFGS: 9994 10:17:26 -1987.093442 0.000000 BFGS: 9995 10:17:27 -1987.093442 0.000000 BFGS: 9996 10:17:27 -1987.093442 0.000000 BFGS: 9997 10:17:28 -1987.093442 0.000000 BFGS: 9998 10:17:28 -1987.093443 0.000000 BFGS: 9999 10:17:29 -1987.093442 0.000000 BFGS: 10000 10:17:30 -1987.093443 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.188897258572715e-08 eV/Angstrom Maximum stress component: 5.960467389704501e-11 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 = [[5.62879381e-17 6.23021112e-01 2.50000000e-01] [5.00000000e-01 1.23021112e-01 2.50000000e-01] [1.29194615e-16 3.76978888e-01 7.50000000e-01] [5.00000000e-01 8.76978888e-01 7.50000000e-01] [1.08799817e-01 7.66908470e-01 1.62961833e-01] [8.91200183e-01 7.66908470e-01 3.37038167e-01] [6.08799817e-01 2.66908470e-01 1.62961833e-01] [3.91200183e-01 2.66908470e-01 3.37038167e-01] [8.91200183e-01 2.33091530e-01 8.37038167e-01] [1.08799817e-01 2.33091530e-01 6.62961833e-01] [3.91200183e-01 7.33091530e-01 8.37038167e-01] [6.08799817e-01 7.33091530e-01 6.62961833e-01] [1.25746585e-01 9.14957628e-01 4.13209700e-01] [8.74253415e-01 9.14957628e-01 8.67903003e-02] [6.25746585e-01 4.14957628e-01 4.13209700e-01] [3.74253415e-01 4.14957628e-01 8.67903003e-02] [8.74253415e-01 8.50423716e-02 5.86790300e-01] [1.25746585e-01 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4.54145699e-10 -1.48758070e-08 8.01934784e-09] [-4.54145699e-10 -1.48758070e-08 -8.01934784e-09] [ 4.54145699e-10 -1.48758070e-08 8.01934784e-09] [ 1.40381247e-08 5.62677050e-09 8.03414113e-09] [-1.40381247e-08 5.62677050e-09 -8.03414113e-09] [ 1.40381247e-08 5.62677050e-09 8.03414113e-09] [-1.40381247e-08 5.62677050e-09 -8.03414113e-09] [-1.40381247e-08 -5.62677050e-09 -8.03414113e-09] [ 1.40381247e-08 -5.62677050e-09 8.03414113e-09] [-1.40381247e-08 -5.62677050e-09 -8.03414113e-09] [ 1.40381247e-08 -5.62677050e-09 8.03414113e-09] [-2.53804865e-09 -1.54614306e-09 3.62312526e-09] [ 2.53804865e-09 -1.54614306e-09 -3.62312526e-09] [-2.53804865e-09 -1.54614306e-09 3.62312526e-09] [ 2.53804865e-09 -1.54614306e-09 -3.62312526e-09] [ 2.53804865e-09 1.54614306e-09 -3.62312526e-09] [-2.53804865e-09 1.54614306e-09 3.62312526e-09] [ 2.53804865e-09 1.54614306e-09 -3.62312526e-09] [-2.53804865e-09 1.54614306e-09 3.62312526e-09] [-1.23728789e-08 7.43756199e-09 -3.37281806e-09] [ 1.23728789e-08 7.43756199e-09 3.37281806e-09] [-1.23728789e-08 7.43756199e-09 -3.37281806e-09] [ 1.23728789e-08 7.43756199e-09 3.37281806e-09] [ 1.23728789e-08 -7.43756199e-09 3.37281806e-09] [-1.23728789e-08 -7.43756199e-09 -3.37281806e-09] [ 1.23728789e-08 -7.43756199e-09 3.37281806e-09] [-1.23728789e-08 -7.43756199e-09 -3.37281806e-09] [ 4.63217090e-10 -1.55696347e-08 1.78880479e-08] [-4.63217090e-10 -1.55696347e-08 -1.78880479e-08] [ 4.63217090e-10 -1.55696347e-08 1.78880479e-08] [-4.63217090e-10 -1.55696347e-08 -1.78880479e-08] [-4.63217090e-10 1.55696347e-08 -1.78880479e-08] [ 4.63217090e-10 1.55696347e-08 1.78880479e-08] [-4.63217090e-10 1.55696347e-08 -1.78880479e-08] [ 4.63217090e-10 1.55696347e-08 1.78880479e-08] [-2.12181237e-09 -8.37207309e-09 -3.09906382e-09] [ 2.12181237e-09 -8.37207309e-09 3.09906382e-09] [-2.12181237e-09 -8.37207309e-09 -3.09906382e-09] [ 2.12181237e-09 -8.37207309e-09 3.09906382e-09] [ 2.12181237e-09 8.37207309e-09 3.09906382e-09] [-2.12181237e-09 8.37207309e-09 -3.09906382e-09] [ 2.12181237e-09 8.37207309e-09 3.09906382e-09] [-2.12181237e-09 8.37207309e-09 -3.09906382e-09] [ 4.56716011e-09 1.42319499e-09 -1.22627535e-08] [-4.56716011e-09 1.42319499e-09 1.22627535e-08] [ 4.56716011e-09 1.42319499e-09 -1.22627535e-08] [-4.56716011e-09 1.42319499e-09 1.22627535e-08] [-4.56716011e-09 -1.42319499e-09 1.22627535e-08] [ 4.56716011e-09 -1.42319499e-09 -1.22627535e-08] [-4.56716011e-09 -1.42319499e-09 1.22627535e-08] [ 4.56716011e-09 -1.42319499e-09 -1.22627535e-08] [-4.62095711e-09 1.24994267e-08 3.54440404e-09] [ 4.62095711e-09 1.24994267e-08 -3.54440404e-09] [-4.62095711e-09 1.24994267e-08 3.54440404e-09] [ 4.62095711e-09 1.24994267e-08 -3.54440404e-09] [ 4.62095711e-09 -1.24994267e-08 -3.54440404e-09] [-4.62095711e-09 -1.24994267e-08 3.54440404e-09] [ 4.62095711e-09 -1.24994267e-08 -3.54440404e-09] [-4.62095711e-09 -1.24994267e-08 3.54440404e-09] [ 5.15723789e-10 1.85222417e-09 -9.64417096e-11] [-5.15723789e-10 1.85222417e-09 9.64417096e-11] [ 5.15723789e-10 1.85222417e-09 -9.64417096e-11] [-5.15723789e-10 1.85222417e-09 9.64417096e-11] [-5.15723789e-10 -1.85222417e-09 9.64417096e-11] [ 5.15723789e-10 -1.85222417e-09 -9.64417096e-11] [-5.15723789e-10 -1.85222417e-09 9.64417096e-11] [ 5.15723789e-10 -1.85222417e-09 -9.64417096e-11]] stress = [3.74916107e-11 5.96046739e-11 8.85709860e-12 1.56478076e-30 1.59926973e-11 1.43664639e-30] energy per atom = -12.116423431895814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0