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_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== 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 14:41:00 -260.229243 0.382072 BFGS: 1 14:41:00 -260.270447 0.199755 BFGS: 2 14:41:00 -260.294739 0.218964 BFGS: 3 14:41:00 -260.298043 0.222130 BFGS: 4 14:41:00 -260.309497 0.223333 BFGS: 5 14:41:00 -260.314091 0.215146 BFGS: 6 14:41:00 -260.322392 0.191572 BFGS: 7 14:41:01 -260.328313 0.170561 BFGS: 8 14:41:01 -260.332589 0.155392 BFGS: 9 14:41:01 -260.334990 0.150354 BFGS: 10 14:41:01 -260.337542 0.147522 BFGS: 11 14:41:01 -260.340808 0.143349 BFGS: 12 14:41:01 -260.344884 0.154702 BFGS: 13 14:41:01 -260.349481 0.170182 BFGS: 14 14:41:01 -260.354197 0.146107 BFGS: 15 14:41:01 -260.359230 0.111351 BFGS: 16 14:41:01 -260.364455 0.116617 BFGS: 17 14:41:01 -260.369699 0.124720 BFGS: 18 14:41:01 -260.374807 0.128555 BFGS: 19 14:41:01 -260.379653 0.122569 BFGS: 20 14:41:01 -260.384136 0.108209 BFGS: 21 14:41:01 -260.388179 0.086676 BFGS: 22 14:41:01 -260.391717 0.077132 BFGS: 23 14:41:01 -260.394695 0.080064 BFGS: 24 14:41:01 -260.397058 0.082425 BFGS: 25 14:41:01 -260.398431 0.082686 BFGS: 26 14:41:01 -260.399511 0.080938 BFGS: 27 14:41:01 -260.400458 0.077417 BFGS: 28 14:41:01 -260.401177 0.073729 BFGS: 29 14:41:01 -260.402287 0.067797 BFGS: 30 14:41:01 -260.404097 0.057993 BFGS: 31 14:41:01 -260.406526 0.088947 BFGS: 32 14:41:01 -260.408577 0.096563 BFGS: 33 14:41:01 -260.409715 0.070934 BFGS: 34 14:41:01 -260.410372 0.038882 BFGS: 35 14:41:01 -260.410971 0.037556 BFGS: 36 14:41:01 -260.411534 0.034319 BFGS: 37 14:41:01 -260.411968 0.024669 BFGS: 38 14:41:01 -260.412293 0.021806 BFGS: 39 14:41:01 -260.412575 0.021232 BFGS: 40 14:41:01 -260.412808 0.017771 BFGS: 41 14:41:01 -260.412949 0.013912 BFGS: 42 14:41:01 -260.413010 0.007743 BFGS: 43 14:41:01 -260.413034 0.004311 BFGS: 44 14:41:01 -260.413045 0.003751 BFGS: 45 14:41:01 -260.413050 0.002398 BFGS: 46 14:41:01 -260.413052 0.001054 BFGS: 47 14:41:01 -260.413052 0.000813 BFGS: 48 14:41:01 -260.413053 0.000759 BFGS: 49 14:41:01 -260.413053 0.000511 BFGS: 50 14:41:01 -260.413053 0.000196 BFGS: 51 14:41:01 -260.413053 0.000177 BFGS: 52 14:41:01 -260.413053 0.000121 BFGS: 53 14:41:01 -260.413053 0.000046 BFGS: 54 14:41:01 -260.413053 0.000016 BFGS: 55 14:41:01 -260.413053 0.000012 BFGS: 56 14:41:01 -260.413053 0.000005 BFGS: 57 14:41:01 -260.413053 0.000002 BFGS: 58 14:41:01 -260.413053 0.000001 BFGS: 59 14:41:01 -260.413053 0.000000 BFGS: 60 14:41:01 -260.413053 0.000000 BFGS: 61 14:41:01 -260.413053 0.000000 BFGS: 62 14:41:01 -260.413053 0.000000 BFGS: 63 14:41:01 -260.413053 0.000000 BFGS: 64 14:41:01 -260.413053 0.000000 Minimization converged after 64 steps. Maximum force component: 6.632236174171128e-09 eV/Angstrom Maximum stress component: 2.963166269619254e-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 2.19971180e-04 2.95986702e-01] [9.99780029e-01 6.19706383e-01 2.95986702e-01] [3.80293617e-01 3.80073656e-01 2.95986702e-01] [2.19964513e-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] [2.19964513e-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 2.19971180e-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 5.71949135e-05 1.73959055e-01] [9.99942805e-01 2.42256469e-01 1.73959055e-01] [7.57686339e-01 7.57743538e-01 8.26040945e-01] [5.71882469e-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] [5.71882469e-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 5.71949135e-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([[10.068949140683504, -8.477172520082787e-19, 1.090903790059795e-36], [-5.034474570341752, 8.719965745245409, 7.155004423256829e-38], [1.4469733336652244e-36, 2.2678938208456572e-36, 15.857548451422218]]) forces = [[ 1.24109380e-30 4.29927504e-31 7.88487296e-10] [-3.52043177e-47 1.14647335e-30 -7.88487296e-10] [-1.57205215e-30 7.16545841e-31 -2.93485101e-09] [ 9.92875042e-31 5.73236673e-31 2.93485101e-09] [-4.99653372e-09 2.88475009e-09 -1.00133420e-09] [ 1.35841315e-25 -5.76950018e-09 -1.00133420e-09] [ 4.99653372e-09 2.88475009e-09 -1.00133420e-09] [ 4.99653372e-09 -2.88475009e-09 1.00133420e-09] [-4.99653372e-09 -2.88475009e-09 1.00133420e-09] [-1.35841315e-25 5.76950018e-09 1.00133420e-09] [ 2.29239218e-09 -1.32351324e-09 6.63223617e-09] [-3.55453915e-25 2.64702649e-09 6.63223617e-09] [-2.29239218e-09 -1.32351324e-09 6.63223617e-09] [-2.29239218e-09 1.32351324e-09 -6.63223617e-09] [ 2.29239218e-09 1.32351324e-09 -6.63223617e-09] [ 3.55453915e-25 -2.64702649e-09 -6.63223617e-09] [ 1.65413684e-09 -9.55016351e-10 -5.72821636e-09] [ 3.05107664e-26 1.91003270e-09 -5.72821636e-09] [-1.65413684e-09 -9.55016351e-10 -5.72821636e-09] [-1.65413684e-09 9.55016351e-10 5.72821636e-09] [ 1.65413684e-09 9.55016351e-10 5.72821636e-09] [-3.05107664e-26 -1.91003270e-09 5.72821636e-09] [ 1.73456509e-09 -3.45254494e-10 5.67241435e-09] [-5.68283381e-10 1.67480468e-09 5.67241435e-09] [-1.16628171e-09 -1.32955018e-09 5.67241435e-09] [-1.16628171e-09 1.32955018e-09 -5.67241435e-09] [ 1.73456509e-09 3.45254494e-10 -5.67241435e-09] [-5.68283381e-10 -1.67480468e-09 -5.67241435e-09] [-1.73456509e-09 3.45254494e-10 -5.67241435e-09] [ 5.68283381e-10 -1.67480468e-09 -5.67241435e-09] [ 1.16628171e-09 1.32955018e-09 -5.67241435e-09] [ 1.16628171e-09 -1.32955018e-09 5.67241435e-09] [-1.73456509e-09 -3.45254494e-10 5.67241435e-09] [ 5.68283381e-10 1.67480468e-09 5.67241435e-09] [ 6.51375189e-10 1.71389587e-09 -3.33236376e-09] [-1.80996496e-09 -2.92840474e-10 -3.33236376e-09] [ 1.15858977e-09 -1.42105540e-09 -3.33236376e-09] [ 1.15858977e-09 1.42105540e-09 3.33236376e-09] [ 6.51375189e-10 -1.71389587e-09 3.33236376e-09] [-1.80996496e-09 2.92840474e-10 3.33236376e-09] [-6.51375189e-10 -1.71389587e-09 3.33236376e-09] [ 1.80996496e-09 2.92840474e-10 3.33236376e-09] [-1.15858977e-09 1.42105540e-09 3.33236376e-09] [-1.15858977e-09 -1.42105540e-09 -3.33236376e-09] [-6.51375189e-10 1.71389587e-09 -3.33236376e-09] [ 1.80996496e-09 -2.92840474e-10 -3.33236376e-09] [-1.45425026e-09 2.25853115e-09 1.96721754e-10] [-1.22882022e-09 -2.38868324e-09 1.96721754e-10] [ 2.68307048e-09 1.30152090e-10 1.96721754e-10] [ 2.68307048e-09 -1.30152090e-10 -1.96721754e-10] [-1.45425026e-09 -2.25853115e-09 -1.96721754e-10] [-1.22882022e-09 2.38868324e-09 -1.96721754e-10] [ 1.45425026e-09 -2.25853115e-09 -1.96721754e-10] [ 1.22882022e-09 2.38868324e-09 -1.96721754e-10] [-2.68307048e-09 -1.30152090e-10 -1.96721754e-10] [-2.68307048e-09 1.30152090e-10 1.96721754e-10] [ 1.45425026e-09 2.25853115e-09 1.96721754e-10] [ 1.22882022e-09 -2.38868324e-09 1.96721754e-10]] stress = [ 2.96316627e-11 2.96316627e-11 1.89308013e-12 -7.40774818e-48 -3.96063291e-48 1.22575645e-27] energy per atom = -4.489880223825198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0