element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:23:18 -172.572145 0.517481 BFGS: 1 15:23:19 -172.593818 0.517649 BFGS: 2 15:23:19 -172.677342 0.509821 BFGS: 3 15:23:20 -172.715203 0.495348 BFGS: 4 15:23:20 -172.759825 0.472740 BFGS: 5 15:23:20 -172.809121 0.447006 BFGS: 6 15:23:20 -172.861704 0.419102 BFGS: 7 15:23:22 -172.915537 0.389762 BFGS: 8 15:23:22 -172.968715 0.378080 BFGS: 9 15:23:23 -173.019587 0.381281 BFGS: 10 15:23:24 -173.066987 0.374436 BFGS: 11 15:23:24 -173.109857 0.358907 BFGS: 12 15:23:24 -173.148790 0.335055 BFGS: 13 15:23:24 -173.181936 0.309550 BFGS: 14 15:23:24 -173.210250 0.278890 BFGS: 15 15:23:25 -173.233660 0.241823 BFGS: 16 15:23:25 -173.252192 0.197332 BFGS: 17 15:23:25 -173.265827 0.143915 BFGS: 18 15:23:26 -173.275198 0.106256 BFGS: 19 15:23:26 -173.280433 0.093274 BFGS: 20 15:23:26 -173.286560 0.066882 BFGS: 21 15:23:26 -173.291492 0.047248 BFGS: 22 15:23:26 -173.293352 0.049004 BFGS: 23 15:23:27 -173.294457 0.048787 BFGS: 24 15:23:27 -173.295488 0.044913 BFGS: 25 15:23:27 -173.296313 0.040564 BFGS: 26 15:23:27 -173.296690 0.030401 BFGS: 27 15:23:28 -173.296858 0.028493 BFGS: 28 15:23:28 -173.296995 0.029022 BFGS: 29 15:23:28 -173.297123 0.031206 BFGS: 30 15:23:29 -173.297227 0.033529 BFGS: 31 15:23:29 -173.297334 0.035104 BFGS: 32 15:23:29 -173.297504 0.035880 BFGS: 33 15:23:29 -173.297836 0.035324 BFGS: 34 15:23:29 -173.298460 0.040119 BFGS: 35 15:23:29 -173.299503 0.056031 BFGS: 36 15:23:30 -173.300652 0.063075 BFGS: 37 15:23:30 -173.301898 0.064112 BFGS: 38 15:23:31 -173.303328 0.061122 BFGS: 39 15:23:31 -173.304634 0.059048 BFGS: 40 15:23:31 -173.306012 0.057185 BFGS: 41 15:23:32 -173.307379 0.056331 BFGS: 42 15:23:33 -173.308669 0.051414 BFGS: 43 15:23:33 -173.309802 0.042313 BFGS: 44 15:23:33 -173.310648 0.028240 BFGS: 45 15:23:33 -173.311155 0.012009 BFGS: 46 15:23:33 -173.311225 0.006165 BFGS: 47 15:23:33 -173.311247 0.002145 BFGS: 48 15:23:33 -173.311252 0.001141 BFGS: 49 15:23:33 -173.311254 0.000650 BFGS: 50 15:23:33 -173.311255 0.000445 BFGS: 51 15:23:33 -173.311255 0.000412 BFGS: 52 15:23:34 -173.311255 0.000220 BFGS: 53 15:23:34 -173.311255 0.000072 BFGS: 54 15:23:34 -173.311255 0.000014 BFGS: 55 15:23:34 -173.311255 0.000005 BFGS: 56 15:23:35 -173.311255 0.000002 BFGS: 57 15:23:36 -173.311255 0.000001 BFGS: 58 15:23:36 -173.311255 0.000000 BFGS: 59 15:23:36 -173.311255 0.000000 BFGS: 60 15:23:37 -173.311255 0.000000 BFGS: 61 15:23:37 -173.311255 0.000000 BFGS: 62 15:23:38 -173.311255 0.000000 BFGS: 63 15:23:38 -173.311255 0.000000 BFGS: 64 15:23:38 -173.311255 0.000000 BFGS: 65 15:23:39 -173.311255 0.000000 Minimization converged after 65 steps. Maximum force component: 9.4791338767046e-09 eV/Angstrom Maximum stress component: 3.53101291532687e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.14842471e-01] [6.66666663e-01 3.33333337e-01 6.14842471e-01] [6.66666663e-01 3.33333337e-01 3.85157529e-01] [3.33333330e-01 6.66666670e-01 3.85157529e-01] [7.65070864e-01 3.33333361e-09 1.55663747e-36] [9.99999997e-01 7.65070870e-01 2.13031266e-36] [2.34929130e-01 2.34929136e-01 5.39920455e-36] [2.34929130e-01 3.33333361e-09 9.65591105e-37] [9.99999997e-01 2.34929136e-01 0.00000000e+00] [7.65070864e-01 7.65070870e-01 0.00000000e+00] [8.67193044e-01 7.34386098e-01 5.00000000e-01] [2.65613902e-01 1.32806956e-01 5.00000000e-01] [8.67193044e-01 1.32806956e-01 5.00000000e-01] [1.32806949e-01 2.65613909e-01 5.00000000e-01] [7.34386091e-01 8.67193051e-01 5.00000000e-01] [1.32806949e-01 8.67193051e-01 5.00000000e-01] [3.81768272e-01 3.33333361e-09 8.19065010e-01] [9.99999997e-01 3.81768279e-01 8.19065010e-01] [6.18231721e-01 6.18231728e-01 8.19065010e-01] [6.18231721e-01 3.33333361e-09 8.19065010e-01] [9.99999997e-01 6.18231728e-01 8.19065010e-01] [3.81768272e-01 3.81768279e-01 8.19065010e-01] [9.99999997e-01 3.81768279e-01 1.80934990e-01] [3.81768272e-01 3.33333361e-09 1.80934990e-01] [6.18231721e-01 6.18231728e-01 1.80934990e-01] [9.99999997e-01 6.18231728e-01 1.80934990e-01] [6.18231721e-01 3.33333361e-09 1.80934990e-01] [3.81768272e-01 3.81768279e-01 1.80934990e-01] [7.91158619e-01 5.82317248e-01 6.91718459e-01] [4.17682752e-01 2.08841381e-01 6.91718459e-01] [7.91158619e-01 2.08841381e-01 6.91718459e-01] [2.08841374e-01 4.17682758e-01 6.91718459e-01] [5.82317242e-01 7.91158626e-01 6.91718459e-01] [2.08841374e-01 7.91158626e-01 6.91718459e-01] [5.82317242e-01 7.91158626e-01 3.08281541e-01] [2.08841374e-01 4.17682758e-01 3.08281541e-01] [2.08841374e-01 7.91158626e-01 3.08281541e-01] [4.17682752e-01 2.08841381e-01 3.08281541e-01] [7.91158619e-01 5.82317248e-01 3.08281541e-01] [7.91158619e-01 2.08841381e-01 3.08281541e-01]] cellpar = Cell([[10.062423074563258, 7.771559361252696e-18, -2.8421483031823345e-37], [-5.031211537281629, 8.714314006198496, -2.640940912175324e-37], [-9.476692636103992e-37, -2.6782966414504988e-36, 10.0265949794706]]) forces = [[-8.26859602e-32 1.43216284e-31 9.47913388e-09] [ 8.26859602e-32 -1.43216284e-31 9.47913388e-09] [ 4.13429801e-32 -7.16081420e-32 -9.47913388e-09] [ 2.84232988e-32 9.39856864e-32 -9.47913388e-09] [ 9.45394289e-10 7.30447328e-28 -2.67028205e-47] [-4.72697145e-10 8.18735471e-10 -2.48124178e-47] [-4.72697145e-10 -8.18735471e-10 5.15152384e-47] [-9.45394289e-10 -7.30017679e-28 2.67028205e-47] [ 4.72697145e-10 -8.18735471e-10 2.48124178e-47] [ 4.72697145e-10 8.18735471e-10 -5.15152384e-47] [-1.01467183e-27 -1.34603216e-10 6.27427803e-48] [ 1.16569804e-10 6.73016078e-11 -6.42967272e-48] [-1.16569804e-10 6.73016078e-11 -8.23915499e-32] [ 1.72713931e-26 1.34603216e-10 -8.23915499e-32] [-1.16569804e-10 -6.73016078e-11 8.23915499e-32] [ 1.16569804e-10 -6.73016078e-11 -1.55394686e-49] [ 1.75126676e-09 1.35338773e-27 4.30408605e-10] [-8.75633381e-10 1.51664150e-09 4.30408605e-10] [-8.75633381e-10 -1.51664150e-09 4.30408605e-10] [-1.75126676e-09 -1.35113207e-27 4.30408605e-10] [ 8.75633381e-10 -1.51664150e-09 4.30408605e-10] [ 8.75633381e-10 1.51664150e-09 4.30408605e-10] [-8.75633381e-10 1.51664150e-09 -4.30408605e-10] [ 1.75126676e-09 1.35277906e-27 -4.30408605e-10] [-8.75633381e-10 -1.51664150e-09 -4.30408605e-10] [ 8.75633381e-10 -1.51664150e-09 -4.30408605e-10] [-1.75126676e-09 -1.35170494e-27 -4.30408605e-10] [ 8.75633381e-10 1.51664150e-09 -4.30408605e-10] [ 1.16926664e-25 -1.47750717e-09 -1.82895426e-09] [ 1.27955874e-09 7.38753585e-10 -1.82895426e-09] [-1.27955874e-09 7.38753585e-10 -1.82895426e-09] [ 8.98684894e-26 1.47750717e-09 -1.82895426e-09] [-1.27955874e-09 -7.38753585e-10 -1.82895426e-09] [ 1.27955874e-09 -7.38753585e-10 -1.82895426e-09] [-1.27955874e-09 -7.38753585e-10 1.82895426e-09] [-1.16926664e-25 1.47750717e-09 1.82895426e-09] [ 1.27955874e-09 -7.38753585e-10 1.82895426e-09] [ 1.27955874e-09 7.38753585e-10 1.82895426e-09] [-8.98684894e-26 -1.47750717e-09 1.82895426e-09] [-1.27955874e-09 7.38753585e-10 1.82895426e-09]] stress = [ 2.20132722e-11 2.20132722e-11 -3.53101292e-11 7.52371802e-34 5.61756318e-48 -3.18253751e-27] energy per atom = -4.332781382308812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0