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 16:06:53 -172.572145 0.517481 BFGS: 1 16:06:53 -172.593818 0.517649 BFGS: 2 16:06:53 -172.677342 0.509821 BFGS: 3 16:06:53 -172.715203 0.495348 BFGS: 4 16:06:53 -172.759825 0.472740 BFGS: 5 16:06:54 -172.809121 0.447006 BFGS: 6 16:06:54 -172.861704 0.419102 BFGS: 7 16:06:54 -172.915537 0.389762 BFGS: 8 16:06:54 -172.968715 0.378080 BFGS: 9 16:06:54 -173.019587 0.381281 BFGS: 10 16:06:54 -173.066987 0.374436 BFGS: 11 16:06:54 -173.109857 0.358907 BFGS: 12 16:06:54 -173.148790 0.335055 BFGS: 13 16:06:54 -173.181936 0.309550 BFGS: 14 16:06:54 -173.210250 0.278890 BFGS: 15 16:06:54 -173.233660 0.241823 BFGS: 16 16:06:54 -173.252192 0.197332 BFGS: 17 16:06:54 -173.265827 0.143915 BFGS: 18 16:06:54 -173.275198 0.106256 BFGS: 19 16:06:54 -173.280433 0.093274 BFGS: 20 16:06:54 -173.286560 0.066882 BFGS: 21 16:06:54 -173.291492 0.047248 BFGS: 22 16:06:54 -173.293352 0.049004 BFGS: 23 16:06:54 -173.294457 0.048787 BFGS: 24 16:06:54 -173.295488 0.044913 BFGS: 25 16:06:54 -173.296313 0.040564 BFGS: 26 16:06:54 -173.296690 0.030401 BFGS: 27 16:06:54 -173.296858 0.028493 BFGS: 28 16:06:54 -173.296995 0.029022 BFGS: 29 16:06:54 -173.297123 0.031206 BFGS: 30 16:06:54 -173.297227 0.033529 BFGS: 31 16:06:54 -173.297334 0.035104 BFGS: 32 16:06:55 -173.297504 0.035880 BFGS: 33 16:06:55 -173.297836 0.035324 BFGS: 34 16:06:55 -173.298460 0.040119 BFGS: 35 16:06:55 -173.299503 0.056031 BFGS: 36 16:06:55 -173.300652 0.063075 BFGS: 37 16:06:55 -173.301898 0.064112 BFGS: 38 16:06:55 -173.303328 0.061122 BFGS: 39 16:06:55 -173.304634 0.059048 BFGS: 40 16:06:55 -173.306012 0.057185 BFGS: 41 16:06:55 -173.307379 0.056331 BFGS: 42 16:06:55 -173.308669 0.051414 BFGS: 43 16:06:55 -173.309802 0.042313 BFGS: 44 16:06:55 -173.310648 0.028240 BFGS: 45 16:06:55 -173.311155 0.012009 BFGS: 46 16:06:55 -173.311225 0.006165 BFGS: 47 16:06:55 -173.311247 0.002145 BFGS: 48 16:06:55 -173.311252 0.001141 BFGS: 49 16:06:55 -173.311254 0.000650 BFGS: 50 16:06:55 -173.311255 0.000445 BFGS: 51 16:06:55 -173.311255 0.000412 BFGS: 52 16:06:55 -173.311255 0.000220 BFGS: 53 16:06:55 -173.311255 0.000072 BFGS: 54 16:06:56 -173.311255 0.000014 BFGS: 55 16:06:56 -173.311255 0.000005 BFGS: 56 16:06:56 -173.311255 0.000002 BFGS: 57 16:06:56 -173.311255 0.000001 BFGS: 58 16:06:56 -173.311255 0.000000 BFGS: 59 16:06:56 -173.311255 0.000000 BFGS: 60 16:06:56 -173.311255 0.000000 BFGS: 61 16:06:56 -173.311255 0.000000 BFGS: 62 16:06:56 -173.311255 0.000000 BFGS: 63 16:06:56 -173.311255 0.000000 BFGS: 64 16:06:56 -173.311255 0.000000 BFGS: 65 16:06:56 -173.311255 0.000000 Minimization converged after 65 steps. Maximum force component: 9.479166327309305e-09 eV/Angstrom Maximum stress component: 3.531034868416054e-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 0.00000000e+00] [9.99999997e-01 7.65070870e-01 2.41896380e-36] [2.34929130e-01 2.34929136e-01 0.00000000e+00] [2.34929130e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.34929136e-01 0.00000000e+00] [7.65070864e-01 7.65070870e-01 5.07691369e-36] [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([[10.062423074563252, -1.057223024414724e-17, -2.466452655500984e-37], [-5.031211537281626, 8.71431400619849, 2.1091206741402407e-37], [-4.443037292060464e-37, 7.935839838399148e-37, 10.026594979470607]]) forces = [[ 1.44700430e-31 3.58040710e-32 9.47916633e-09] [-2.42890008e-31 4.20697834e-31 9.47916633e-09] [-2.27386390e-31 -3.58040710e-32 -9.47916633e-09] [-8.26859602e-32 1.43216284e-31 -9.47916633e-09] [ 9.45385520e-10 -9.93282961e-28 -1.64783100e-31] [-4.72692760e-10 8.18727877e-10 1.64783100e-31] [-4.72692760e-10 -8.18727877e-10 -1.64783100e-31] [-9.45385520e-10 9.93282961e-28 4.94349299e-31] [ 4.72692760e-10 -8.18727877e-10 1.64783100e-31] [ 4.72692760e-10 8.18727877e-10 1.64783100e-31] [-3.55837095e-26 -1.34612176e-10 -1.35301579e-48] [ 1.16577564e-10 6.73060882e-11 -2.18098519e-48] [-1.16577564e-10 6.73060882e-11 3.53400097e-48] [ 3.55837095e-26 1.34612176e-10 1.35301579e-48] [-1.16577564e-10 -6.73060882e-11 2.18098519e-48] [ 1.16577564e-10 -6.73060882e-11 -3.53400097e-48] [ 1.75126345e-09 -1.84027668e-27 4.30409988e-10] [-8.75631723e-10 1.51663863e-09 4.30409988e-10] [-8.75631723e-10 -1.51663863e-09 4.30409988e-10] [-1.75126345e-09 1.83999025e-27 4.30409988e-10] [ 8.75631723e-10 -1.51663863e-09 4.30409988e-10] [ 8.75631723e-10 1.51663863e-09 4.30409988e-10] [-8.75631723e-10 1.51663863e-09 -4.30409988e-10] [ 1.75126345e-09 -1.84113598e-27 -4.30409988e-10] [-8.75631723e-10 -1.51663863e-09 -4.30409988e-10] [ 8.75631723e-10 -1.51663863e-09 -4.30409988e-10] [-1.75126345e-09 1.84041990e-27 -4.30409988e-10] [ 8.75631723e-10 1.51663863e-09 -4.30409988e-10] [ 2.91946009e-26 -1.47750880e-09 -1.82895219e-09] [ 1.27956016e-09 7.38754402e-10 -1.82895219e-09] [-1.27956016e-09 7.38754402e-10 -1.82895219e-09] [ 2.57569133e-25 1.47750880e-09 -1.82895219e-09] [-1.27956016e-09 -7.38754402e-10 -1.82895219e-09] [ 1.27956016e-09 -7.38754402e-10 -1.82895219e-09] [-1.27956016e-09 -7.38754402e-10 1.82895219e-09] [ 1.00859169e-25 1.47750880e-09 1.82895219e-09] [ 1.27956016e-09 -7.38754402e-10 1.82895219e-09] [ 1.27956016e-09 7.38754402e-10 1.82895219e-09] [ 2.53840741e-27 -1.47750880e-09 1.82895219e-09] [-1.27956016e-09 7.38754402e-10 1.82895219e-09]] stress = [ 2.20130165e-11 2.20130165e-11 -3.53103487e-11 3.76185901e-34 -6.51573094e-34 3.94726818e-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