element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 14:45:59 -1014.316849 1.2971 BFGS: 1 14:45:59 -1014.743955 0.8766 BFGS: 2 14:46:00 -1015.065929 0.3842 BFGS: 3 14:46:00 -1015.103982 0.2282 BFGS: 4 14:46:00 -1015.112735 0.2338 BFGS: 5 14:46:00 -1015.115142 0.2331 BFGS: 6 14:46:01 -1015.129771 0.2131 BFGS: 7 14:46:01 -1015.146265 0.2652 BFGS: 8 14:46:01 -1015.162518 0.2694 BFGS: 9 14:46:01 -1015.177037 0.2213 BFGS: 10 14:46:02 -1015.187786 0.1259 BFGS: 11 14:46:02 -1015.191008 0.0202 BFGS: 12 14:46:02 -1015.191184 0.0183 BFGS: 13 14:46:02 -1015.191209 0.0161 BFGS: 14 14:46:02 -1015.191231 0.0155 BFGS: 15 14:46:02 -1015.191313 0.0117 BFGS: 16 14:46:03 -1015.191404 0.0145 BFGS: 17 14:46:03 -1015.191521 0.0177 BFGS: 18 14:46:03 -1015.191779 0.0126 BFGS: 19 14:46:03 -1015.191921 0.0040 BFGS: 20 14:46:03 -1015.191920 0.0004 BFGS: 21 14:46:03 -1015.191924 0.0000 BFGS: 22 14:46:03 -1015.191947 0.0000 BFGS: 23 14:46:04 -1015.191936 0.0000 BFGS: 24 14:46:04 -1015.191948 0.0000 BFGS: 25 14:46:04 -1015.191943 0.0000 BFGS: 26 14:46:04 -1015.191946 0.0000 BFGS: 27 14:46:04 -1015.191942 0.0000 BFGS: 28 14:46:04 -1015.191943 0.0000 BFGS: 29 14:46:04 -1015.191947 0.0000 BFGS: 30 14:46:05 -1015.191942 0.0000 BFGS: 31 14:46:05 -1015.191942 0.0000 BFGS: 32 14:46:05 -1015.191947 0.0000 BFGS: 33 14:46:05 -1015.191942 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-1015.191931 0.0000 BFGS: 344 14:46:56 -1015.191942 0.0000 BFGS: 345 14:46:56 -1015.191946 0.0000 BFGS: 346 14:46:56 -1015.191942 0.0000 BFGS: 347 14:46:57 -1015.191942 0.0000 BFGS: 348 14:46:57 -1015.191943 0.0000 BFGS: 349 14:46:57 -1015.191946 0.0000 BFGS: 350 14:46:57 -1015.191942 0.0000 BFGS: 351 14:46:57 -1015.191942 0.0000 BFGS: 352 14:46:57 -1015.191946 0.0000 BFGS: 353 14:46:57 -1015.191942 0.0000 BFGS: 354 14:46:57 -1015.191942 0.0000 BFGS: 355 14:46:57 -1015.191946 0.0000 BFGS: 356 14:46:57 -1015.191942 0.0000 BFGS: 357 14:46:57 -1015.191942 0.0000 BFGS: 358 14:46:57 -1015.191946 0.0000 BFGS: 359 14:46:57 -1015.191942 0.0000 BFGS: 360 14:46:58 -1015.191942 0.0000 BFGS: 361 14:46:58 -1015.191946 0.0000 BFGS: 362 14:46:58 -1015.191942 0.0000 BFGS: 363 14:46:58 -1015.191942 0.0000 BFGS: 364 14:46:58 -1015.191946 0.0000 BFGS: 365 14:46:58 -1015.191942 0.0000 BFGS: 366 14:46:59 -1015.191942 0.0000 BFGS: 367 14:46:59 -1015.191946 0.0000 BFGS: 368 14:46:59 -1015.191942 0.0000 BFGS: 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-1015.191946 0.0000 BFGS: 9986 15:22:46 -1015.191942 0.0000 BFGS: 9987 15:22:46 -1015.191942 0.0000 BFGS: 9988 15:22:46 -1015.191946 0.0000 BFGS: 9989 15:22:46 -1015.191942 0.0000 BFGS: 9990 15:22:46 -1015.191942 0.0000 BFGS: 9991 15:22:46 -1015.191946 0.0000 BFGS: 9992 15:22:46 -1015.191942 0.0000 BFGS: 9993 15:22:46 -1015.191942 0.0000 BFGS: 9994 15:22:46 -1015.191946 0.0000 BFGS: 9995 15:22:46 -1015.191942 0.0000 BFGS: 9996 15:22:46 -1015.191942 0.0000 BFGS: 9997 15:22:46 -1015.191946 0.0000 BFGS: 9998 15:22:46 -1015.191942 0.0000 BFGS: 9999 15:22:46 -1015.191942 0.0000 BFGS: 10000 15:22:46 -1015.191946 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.8211390629361116e-08 eV/Angstrom Maximum stress component: 6.152322227092985e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.70003360e-30 9.04323844e-31] [1.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.63377886e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 2.63377886e-01 2.50000000e-01] [7.36622114e-01 7.36622114e-01 2.50000000e-01] [9.30044552e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.96711219e-01 5.83333333e-01] [4.03288781e-01 6.99554475e-02 5.83333333e-01] [5.96711219e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.30044552e-01 9.16666667e-01] [6.99554475e-02 4.03288781e-01 9.16666667e-01] [7.36622114e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.36622114e-01 7.50000000e-01] [2.63377886e-01 2.63377886e-01 7.50000000e-01] [4.03288781e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.99554475e-02 8.33333333e-02] [9.30044552e-01 5.96711219e-01 8.33333333e-02] [6.99554475e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.03288781e-01 4.16666667e-01] [5.96711219e-01 9.30044552e-01 4.16666667e-01] [5.67128087e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 5.67128087e-01 2.50000000e-01] [4.32871913e-01 4.32871913e-01 2.50000000e-01] [2.33794754e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.00461421e-01 5.83333333e-01] [9.95385793e-02 7.66205246e-01 5.83333333e-01] [9.00461421e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.33794754e-01 9.16666667e-01] [7.66205246e-01 9.95385793e-02 9.16666667e-01] [4.32871913e-01 1.00000000e+00 7.50000000e-01] [2.49219216e-14 4.32871913e-01 7.50000000e-01] [5.67128087e-01 5.67128087e-01 7.50000000e-01] [9.95385793e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.66205246e-01 8.33333333e-02] [2.33794754e-01 9.00461421e-01 8.33333333e-02] [7.66205246e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.95385793e-02 4.16666667e-01] [9.00461421e-01 2.33794754e-01 4.16666667e-01]] cellpar = Cell([[16.30458652360101, 2.5267679500686297e-17, -3.340861219484591e-17], [-8.152293261800502, 14.12018612763987, 6.815583628333103e-17], [-1.7764817895433944e-15, 3.255091984615975e-15, 4.7296167725621405]]) forces = [[-1.15087683e-21 -2.09305614e-38 -2.78204252e-23] [ 3.02105168e-21 9.13631192e-22 1.73877658e-23] [ 2.20584726e-21 4.98344286e-22 -2.70396974e-39] [ 2.73333247e-21 -8.30573811e-23 -1.04326595e-23] [ 5.75438416e-22 9.96688573e-22 -1.39102126e-23] [ 1.34268964e-21 -1.99337715e-21 4.17306379e-23] [-1.91812805e-21 2.65783619e-21 2.78204252e-23] [ 4.79532013e-23 -9.13631192e-22 2.43428721e-23] [-6.71344818e-22 -4.98344286e-22 -4.40274172e-40] [-5.27485214e-22 9.13631192e-22 1.04326595e-23] [-5.75438416e-22 -9.96688573e-22 1.39102126e-23] [ 7.67251221e-22 9.96688573e-22 -4.17306379e-23] [-1.15087683e-21 -2.09305614e-38 -2.78204252e-23] [ 3.02105168e-21 9.13631192e-22 1.73877658e-23] [ 2.20584726e-21 4.98344286e-22 -2.70396974e-39] [ 2.73333247e-21 -8.30573811e-23 -1.04326595e-23] [ 5.75438416e-22 9.96688573e-22 -1.39102126e-23] [ 1.34268964e-21 -1.99337715e-21 4.17306379e-23] [ 1.94954341e-08 -1.66084549e-22 6.25560100e-23] [-9.74771707e-09 1.68835412e-08 -1.11200207e-22] [-9.74771707e-09 -1.68835412e-08 1.66881004e-22] [ 1.94954341e-08 -4.98314074e-22 3.43760640e-24] [-9.74771707e-09 1.68835412e-08 2.79019193e-23] [-9.74771707e-09 -1.68835412e-08 6.91355897e-24] [ 1.94954341e-08 3.02126264e-26 2.77804785e-23] [-9.74771707e-09 1.68835412e-08 -9.72899942e-23] [-9.74771707e-09 -1.68835412e-08 1.25150366e-22] [-1.94954341e-08 -4.98374499e-22 1.14799201e-22] [ 9.74771707e-09 -1.68835412e-08 5.55593564e-23] [ 9.74771707e-09 1.68835412e-08 -1.18195260e-22] [-1.94954341e-08 8.30543598e-22 -1.18196861e-22] [ 9.74771707e-09 -1.68835412e-08 1.11200207e-22] [ 9.74771707e-09 1.68835412e-08 -1.66881004e-22] [-1.94954341e-08 -6.64489261e-22 8.35012225e-23] [ 9.74771707e-09 -1.68835412e-08 6.94695690e-23] [ 9.74771707e-09 1.68835412e-08 -1.80791217e-22] [-4.82113906e-08 -1.32899281e-21 1.11380488e-22] [ 2.41056953e-08 -4.17522890e-08 -1.67124083e-22] [ 2.41056953e-08 4.17522890e-08 1.67025296e-22] [-4.82113906e-08 -3.98682901e-21 9.87866605e-26] [ 2.41056953e-08 -4.17522890e-08 -8.36628072e-23] [ 2.41056953e-08 4.17522890e-08 5.00870399e-22] [-4.82113906e-08 -1.66122234e-21 1.67021338e-22] [ 2.41056953e-08 -4.17522890e-08 -2.36675146e-22] [ 2.41056953e-08 4.17522890e-08 -2.77176804e-23] [ 4.82113906e-08 1.32899281e-21 1.11182914e-22] [-2.41056953e-08 4.17522890e-08 1.94944508e-22] [-2.41056953e-08 -4.17522890e-08 -5.57435953e-23] [ 4.82113906e-08 -1.32884338e-21 2.22464615e-22] [-2.41056953e-08 4.17522890e-08 1.67124083e-22] [-2.41056953e-08 -4.17522890e-08 -2.22666147e-22] [ 4.82113906e-08 1.66122234e-21 1.66823765e-22] [-2.41056953e-08 4.17522890e-08 2.36675146e-22] [-2.41056953e-08 -4.17522890e-08 2.77176804e-23]] stress = [ 6.15232223e-09 6.15232223e-09 2.92608387e-10 -4.23211284e-24 2.31257018e-24 -2.19089771e-24] energy per atom = -18.799850853130845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0