element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 10:47:32 -260.229244 0.382072 BFGS: 1 10:47:33 -260.270447 0.199755 BFGS: 2 10:47:33 -260.294741 0.218964 BFGS: 3 10:47:33 -260.298044 0.222130 BFGS: 4 10:47:33 -260.309497 0.223333 BFGS: 5 10:47:33 -260.314092 0.215146 BFGS: 6 10:47:33 -260.322393 0.191572 BFGS: 7 10:47:33 -260.328314 0.170561 BFGS: 8 10:47:34 -260.332590 0.155392 BFGS: 9 10:47:34 -260.334991 0.150354 BFGS: 10 10:47:34 -260.337543 0.147522 BFGS: 11 10:47:34 -260.340809 0.143349 BFGS: 12 10:47:34 -260.344885 0.154702 BFGS: 13 10:47:34 -260.349482 0.170182 BFGS: 14 10:47:34 -260.354197 0.146107 BFGS: 15 10:47:35 -260.359231 0.111351 BFGS: 16 10:47:35 -260.364456 0.116617 BFGS: 17 10:47:35 -260.369700 0.124720 BFGS: 18 10:47:35 -260.374808 0.128555 BFGS: 19 10:47:35 -260.379654 0.122569 BFGS: 20 10:47:35 -260.384137 0.108209 BFGS: 21 10:47:35 -260.388180 0.086676 BFGS: 22 10:47:36 -260.391718 0.077132 BFGS: 23 10:47:36 -260.394696 0.080064 BFGS: 24 10:47:36 -260.397059 0.082425 BFGS: 25 10:47:36 -260.398432 0.082686 BFGS: 26 10:47:36 -260.399512 0.080938 BFGS: 27 10:47:36 -260.400459 0.077417 BFGS: 28 10:47:36 -260.401178 0.073729 BFGS: 29 10:47:36 -260.402288 0.067797 BFGS: 30 10:47:36 -260.404097 0.057993 BFGS: 31 10:47:37 -260.406526 0.088947 BFGS: 32 10:47:37 -260.408578 0.096563 BFGS: 33 10:47:37 -260.409716 0.070934 BFGS: 34 10:47:37 -260.410373 0.038882 BFGS: 35 10:47:37 -260.410972 0.037556 BFGS: 36 10:47:37 -260.411535 0.034319 BFGS: 37 10:47:37 -260.411969 0.024669 BFGS: 38 10:47:37 -260.412294 0.021806 BFGS: 39 10:47:37 -260.412576 0.021232 BFGS: 40 10:47:38 -260.412809 0.017771 BFGS: 41 10:47:38 -260.412949 0.013912 BFGS: 42 10:47:38 -260.413011 0.007743 BFGS: 43 10:47:38 -260.413035 0.004311 BFGS: 44 10:47:38 -260.413046 0.003751 BFGS: 45 10:47:38 -260.413050 0.002398 BFGS: 46 10:47:38 -260.413053 0.001054 BFGS: 47 10:47:38 -260.413053 0.000813 BFGS: 48 10:47:38 -260.413054 0.000759 BFGS: 49 10:47:39 -260.413054 0.000511 BFGS: 50 10:47:39 -260.413054 0.000196 BFGS: 51 10:47:39 -260.413054 0.000177 BFGS: 52 10:47:39 -260.413054 0.000121 BFGS: 53 10:47:39 -260.413054 0.000046 BFGS: 54 10:47:39 -260.413054 0.000016 BFGS: 55 10:47:39 -260.413054 0.000012 BFGS: 56 10:47:39 -260.413054 0.000005 BFGS: 57 10:47:40 -260.413054 0.000002 BFGS: 58 10:47:40 -260.413054 0.000001 BFGS: 59 10:47:40 -260.413054 0.000000 BFGS: 60 10:47:40 -260.413054 0.000000 BFGS: 61 10:47:40 -260.413054 0.000000 BFGS: 62 10:47:40 -260.413054 0.000000 BFGS: 63 10:47:40 -260.413054 0.000000 BFGS: 64 10:47:40 -260.413054 0.000000 Minimization converged after 64 steps. Maximum force component: 6.632258813035291e-09 eV/Angstrom Maximum stress component: 2.9629131889222934e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.26605847e-01] [6.66666663e-01 3.33333337e-01 5.73394153e-01] [3.33333330e-01 6.66666670e-01 5.73183786e-01] [6.66666663e-01 3.33333337e-01 4.26816214e-01] [1.32870783e-01 8.67129217e-01 4.99956104e-01] [1.32870783e-01 2.65741577e-01 4.99956104e-01] [7.34258423e-01 8.67129217e-01 4.99956104e-01] [8.67129210e-01 1.32870790e-01 5.00043896e-01] [2.65741570e-01 1.32870790e-01 5.00043896e-01] [8.67129210e-01 7.34258430e-01 5.00043896e-01] [2.09415364e-01 7.90584636e-01 6.21819221e-01] [2.09415364e-01 4.18830738e-01 6.21819221e-01] [5.81169262e-01 7.90584636e-01 6.21819221e-01] [7.90584629e-01 2.09415371e-01 3.78180779e-01] [4.18830732e-01 2.09415371e-01 3.78180779e-01] [7.90584629e-01 5.81169268e-01 3.78180779e-01] [2.09363590e-01 7.90636410e-01 3.78021846e-01] [2.09363590e-01 4.18727189e-01 3.78021846e-01] [5.81272811e-01 7.90636410e-01 3.78021846e-01] [7.90636404e-01 2.09363596e-01 6.21978154e-01] [4.18727182e-01 2.09363596e-01 6.21978154e-01] [7.90636404e-01 5.81272818e-01 6.21978154e-01] [6.19926344e-01 2.19971185e-04 2.95986702e-01] [9.99780029e-01 6.19706383e-01 2.95986702e-01] [3.80293617e-01 3.80073656e-01 2.95986702e-01] [2.19964518e-04 6.19926351e-01 7.04013298e-01] [6.19706377e-01 9.99780035e-01 7.04013298e-01] [3.80073649e-01 3.80293623e-01 7.04013298e-01] [3.80073649e-01 9.99780035e-01 7.04013298e-01] [2.19964518e-04 3.80293623e-01 7.04013298e-01] [6.19706377e-01 6.19926351e-01 7.04013298e-01] [9.99780029e-01 3.80073656e-01 2.95986702e-01] [3.80293617e-01 2.19971185e-04 2.95986702e-01] [6.19926344e-01 6.19706383e-01 2.95986702e-01] [7.57743531e-01 7.57686346e-01 1.73959055e-01] [2.42313654e-01 5.71949161e-05 1.73959055e-01] [9.99942805e-01 2.42256469e-01 1.73959055e-01] [7.57686339e-01 7.57743538e-01 8.26040945e-01] [5.71882494e-05 2.42313661e-01 8.26040945e-01] [2.42256462e-01 9.99942812e-01 8.26040945e-01] [2.42256462e-01 2.42313661e-01 8.26040945e-01] [7.57686339e-01 9.99942812e-01 8.26040945e-01] [5.71882494e-05 7.57743538e-01 8.26040945e-01] [2.42313654e-01 2.42256469e-01 1.73959055e-01] [9.99942805e-01 7.57686346e-01 1.73959055e-01] [7.57743531e-01 5.71949161e-05 1.73959055e-01] [5.77043682e-01 9.10086573e-01 5.79121984e-02] [8.99134274e-02 6.66957120e-01 5.79121984e-02] [3.33042880e-01 4.22956318e-01 5.79121984e-02] [9.10086566e-01 5.77043689e-01 9.42087802e-01] [6.66957113e-01 8.99134341e-02 9.42087802e-01] [4.22956311e-01 3.33042887e-01 9.42087802e-01] [4.22956311e-01 8.99134341e-02 9.42087802e-01] [9.10086566e-01 3.33042887e-01 9.42087802e-01] [6.66957113e-01 5.77043689e-01 9.42087802e-01] [8.99134274e-02 4.22956318e-01 5.79121984e-02] [3.33042880e-01 9.10086573e-01 5.79121984e-02] [5.77043682e-01 6.66957120e-01 5.79121984e-02]] cellpar = Cell([[10.068949138739788, 6.382843145904648e-19, 9.34800984360362e-38], [-5.034474569369894, 8.7199657435621, -1.2601503797131115e-37], [-1.0793056160694289e-36, 2.303024963974596e-36, 15.857548449334088]]) forces = [[-6.61916694e-31 1.14497876e-46 7.88667521e-10] [ 3.30958347e-31 -5.73236672e-31 -7.88667521e-10] [ 1.65479174e-31 -2.86618336e-31 -2.93522523e-09] [-1.65479174e-31 -2.86618336e-31 2.93522523e-09] [-4.99655077e-09 2.88475993e-09 -1.00097141e-09] [-9.79423949e-25 -5.76951987e-09 -1.00097141e-09] [ 4.99655077e-09 2.88475993e-09 -1.00097141e-09] [ 4.99655077e-09 -2.88475993e-09 1.00097141e-09] [-4.99655077e-09 -2.88475993e-09 1.00097141e-09] [ 9.79423949e-25 5.76951987e-09 1.00097141e-09] [ 2.29208100e-09 -1.32333358e-09 6.63225881e-09] [ 9.82586481e-26 2.64666716e-09 6.63225881e-09] [-2.29208100e-09 -1.32333358e-09 6.63225881e-09] [-2.29208100e-09 1.32333358e-09 -6.63225881e-09] [ 2.29208100e-09 1.32333358e-09 -6.63225881e-09] [ 3.15331658e-25 -2.64666716e-09 -6.63225881e-09] [ 1.65443035e-09 -9.55185806e-10 -5.72823786e-09] [-3.36266214e-25 1.91037161e-09 -5.72823786e-09] [-1.65443035e-09 -9.55185806e-10 -5.72823786e-09] [-1.65443035e-09 9.55185806e-10 5.72823786e-09] [ 1.65443035e-09 9.55185806e-10 5.72823786e-09] [-7.73240923e-26 -1.91037161e-09 5.72823786e-09] [ 1.73480804e-09 -3.45048549e-10 5.67228326e-09] [-5.68583212e-10 1.67491211e-09 5.67228326e-09] [-1.16622483e-09 -1.32986356e-09 5.67228326e-09] [-1.16622483e-09 1.32986356e-09 -5.67228326e-09] [ 1.73480804e-09 3.45048549e-10 -5.67228326e-09] [-5.68583212e-10 -1.67491211e-09 -5.67228326e-09] [-1.73480804e-09 3.45048549e-10 -5.67228326e-09] [ 5.68583212e-10 -1.67491211e-09 -5.67228326e-09] [ 1.16622483e-09 1.32986356e-09 -5.67228326e-09] [ 1.16622483e-09 -1.32986356e-09 5.67228326e-09] [-1.73480804e-09 -3.45048549e-10 5.67228326e-09] [ 5.68583212e-10 1.67491211e-09 5.67228326e-09] [ 6.51459373e-10 1.71375066e-09 -3.33220222e-09] [-1.80988130e-09 -2.92694965e-10 -3.33220222e-09] [ 1.15842192e-09 -1.42105570e-09 -3.33220222e-09] [ 1.15842192e-09 1.42105570e-09 3.33220222e-09] [ 6.51459373e-10 -1.71375066e-09 3.33220222e-09] [-1.80988130e-09 2.92694965e-10 3.33220222e-09] [-6.51459373e-10 -1.71375066e-09 3.33220222e-09] [ 1.80988130e-09 2.92694965e-10 3.33220222e-09] [-1.15842192e-09 1.42105570e-09 3.33220222e-09] [-1.15842192e-09 -1.42105570e-09 -3.33220222e-09] [-6.51459373e-10 1.71375066e-09 -3.33220222e-09] [ 1.80988130e-09 -2.92694965e-10 -3.33220222e-09] [-1.45411804e-09 2.25830913e-09 1.96770862e-10] [-1.22869406e-09 -2.38845773e-09 1.96770862e-10] [ 2.68281210e-09 1.30148594e-10 1.96770862e-10] [ 2.68281210e-09 -1.30148594e-10 -1.96770862e-10] [-1.45411804e-09 -2.25830913e-09 -1.96770862e-10] [-1.22869406e-09 2.38845773e-09 -1.96770862e-10] [ 1.45411804e-09 -2.25830913e-09 -1.96770862e-10] [ 1.22869406e-09 2.38845773e-09 -1.96770862e-10] [-2.68281210e-09 -1.30148594e-10 -1.96770862e-10] [-2.68281210e-09 1.30148594e-10 1.96770862e-10] [ 1.45411804e-09 2.25830913e-09 1.96770862e-10] [ 1.22869406e-09 -2.38845773e-09 1.96770862e-10]] stress = [ 2.96291319e-11 2.96291319e-11 1.89064041e-12 -1.25504234e-48 3.04900666e-48 -1.67475194e-26] energy per atom = -4.489880241051815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0