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 15:15:46 -172.572145 0.5175 BFGS: 1 15:15:46 -172.593818 0.5176 BFGS: 2 15:15:47 -172.677342 0.5098 BFGS: 3 15:15:47 -172.715203 0.4953 BFGS: 4 15:15:47 -172.759825 0.4727 BFGS: 5 15:15:47 -172.809121 0.4470 BFGS: 6 15:15:47 -172.861704 0.4191 BFGS: 7 15:15:47 -172.915537 0.3898 BFGS: 8 15:15:47 -172.968715 0.3781 BFGS: 9 15:15:47 -173.019587 0.3813 BFGS: 10 15:15:47 -173.066987 0.3744 BFGS: 11 15:15:47 -173.109857 0.3589 BFGS: 12 15:15:47 -173.148790 0.3351 BFGS: 13 15:15:47 -173.181936 0.3096 BFGS: 14 15:15:47 -173.210250 0.2789 BFGS: 15 15:15:47 -173.233660 0.2418 BFGS: 16 15:15:47 -173.252192 0.1973 BFGS: 17 15:15:47 -173.265827 0.1439 BFGS: 18 15:15:48 -173.275198 0.1063 BFGS: 19 15:15:48 -173.280433 0.0933 BFGS: 20 15:15:48 -173.286560 0.0669 BFGS: 21 15:15:48 -173.291492 0.0472 BFGS: 22 15:15:48 -173.293352 0.0490 BFGS: 23 15:15:48 -173.294457 0.0488 BFGS: 24 15:15:48 -173.295488 0.0449 BFGS: 25 15:15:48 -173.296313 0.0406 BFGS: 26 15:15:48 -173.296690 0.0304 BFGS: 27 15:15:48 -173.296858 0.0285 BFGS: 28 15:15:48 -173.296995 0.0290 BFGS: 29 15:15:48 -173.297123 0.0312 BFGS: 30 15:15:48 -173.297227 0.0335 BFGS: 31 15:15:48 -173.297334 0.0351 BFGS: 32 15:15:48 -173.297504 0.0359 BFGS: 33 15:15:48 -173.297836 0.0353 BFGS: 34 15:15:48 -173.298460 0.0401 BFGS: 35 15:15:48 -173.299503 0.0560 BFGS: 36 15:15:48 -173.300652 0.0631 BFGS: 37 15:15:49 -173.301898 0.0641 BFGS: 38 15:15:49 -173.303328 0.0611 BFGS: 39 15:15:49 -173.304634 0.0590 BFGS: 40 15:15:49 -173.306012 0.0572 BFGS: 41 15:15:49 -173.307379 0.0563 BFGS: 42 15:15:49 -173.308669 0.0514 BFGS: 43 15:15:49 -173.309802 0.0423 BFGS: 44 15:15:49 -173.310648 0.0282 BFGS: 45 15:15:49 -173.311155 0.0120 BFGS: 46 15:15:49 -173.311225 0.0062 BFGS: 47 15:15:49 -173.311247 0.0021 BFGS: 48 15:15:49 -173.311252 0.0011 BFGS: 49 15:15:49 -173.311254 0.0007 BFGS: 50 15:15:49 -173.311255 0.0004 BFGS: 51 15:15:49 -173.311255 0.0004 BFGS: 52 15:15:49 -173.311255 0.0002 BFGS: 53 15:15:49 -173.311255 0.0001 BFGS: 54 15:15:50 -173.311255 0.0000 BFGS: 55 15:15:50 -173.311255 0.0000 BFGS: 56 15:15:50 -173.311255 0.0000 BFGS: 57 15:15:50 -173.311255 0.0000 BFGS: 58 15:15:50 -173.311255 0.0000 BFGS: 59 15:15:50 -173.311255 0.0000 BFGS: 60 15:15:50 -173.311255 0.0000 BFGS: 61 15:15:50 -173.311255 0.0000 BFGS: 62 15:15:50 -173.311255 0.0000 BFGS: 63 15:15:50 -173.311255 0.0000 BFGS: 64 15:15:50 -173.311255 0.0000 BFGS: 65 15:15:50 -173.311255 0.0000 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