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 15:34:11 -260.229243 0.3821 BFGS: 1 15:34:11 -260.270447 0.1998 BFGS: 2 15:34:11 -260.294739 0.2190 BFGS: 3 15:34:11 -260.298043 0.2221 BFGS: 4 15:34:11 -260.309497 0.2233 BFGS: 5 15:34:11 -260.314091 0.2151 BFGS: 6 15:34:11 -260.322392 0.1916 BFGS: 7 15:34:11 -260.328313 0.1706 BFGS: 8 15:34:11 -260.332589 0.1554 BFGS: 9 15:34:11 -260.334990 0.1504 BFGS: 10 15:34:11 -260.337542 0.1475 BFGS: 11 15:34:11 -260.340808 0.1433 BFGS: 12 15:34:11 -260.344884 0.1547 BFGS: 13 15:34:11 -260.349481 0.1702 BFGS: 14 15:34:11 -260.354197 0.1461 BFGS: 15 15:34:11 -260.359230 0.1114 BFGS: 16 15:34:11 -260.364455 0.1166 BFGS: 17 15:34:11 -260.369699 0.1247 BFGS: 18 15:34:11 -260.374807 0.1286 BFGS: 19 15:34:12 -260.379653 0.1226 BFGS: 20 15:34:12 -260.384136 0.1082 BFGS: 21 15:34:12 -260.388179 0.0867 BFGS: 22 15:34:12 -260.391717 0.0771 BFGS: 23 15:34:12 -260.394695 0.0801 BFGS: 24 15:34:12 -260.397058 0.0824 BFGS: 25 15:34:12 -260.398431 0.0827 BFGS: 26 15:34:12 -260.399511 0.0809 BFGS: 27 15:34:12 -260.400458 0.0774 BFGS: 28 15:34:12 -260.401177 0.0737 BFGS: 29 15:34:12 -260.402287 0.0678 BFGS: 30 15:34:12 -260.404097 0.0580 BFGS: 31 15:34:12 -260.406526 0.0889 BFGS: 32 15:34:12 -260.408577 0.0966 BFGS: 33 15:34:12 -260.409715 0.0709 BFGS: 34 15:34:12 -260.410372 0.0389 BFGS: 35 15:34:12 -260.410971 0.0376 BFGS: 36 15:34:12 -260.411534 0.0343 BFGS: 37 15:34:12 -260.411968 0.0247 BFGS: 38 15:34:12 -260.412293 0.0218 BFGS: 39 15:34:12 -260.412575 0.0212 BFGS: 40 15:34:12 -260.412808 0.0178 BFGS: 41 15:34:12 -260.412949 0.0139 BFGS: 42 15:34:12 -260.413010 0.0077 BFGS: 43 15:34:12 -260.413034 0.0043 BFGS: 44 15:34:12 -260.413045 0.0038 BFGS: 45 15:34:12 -260.413050 0.0024 BFGS: 46 15:34:12 -260.413052 0.0011 BFGS: 47 15:34:12 -260.413052 0.0008 BFGS: 48 15:34:12 -260.413053 0.0008 BFGS: 49 15:34:12 -260.413053 0.0005 BFGS: 50 15:34:12 -260.413053 0.0002 BFGS: 51 15:34:12 -260.413053 0.0002 BFGS: 52 15:34:12 -260.413053 0.0001 BFGS: 53 15:34:12 -260.413053 0.0000 BFGS: 54 15:34:12 -260.413053 0.0000 BFGS: 55 15:34:12 -260.413053 0.0000 BFGS: 56 15:34:12 -260.413053 0.0000 BFGS: 57 15:34:12 -260.413053 0.0000 BFGS: 58 15:34:12 -260.413053 0.0000 BFGS: 59 15:34:12 -260.413053 0.0000 BFGS: 60 15:34:12 -260.413053 0.0000 BFGS: 61 15:34:12 -260.413053 0.0000 BFGS: 62 15:34:12 -260.413053 0.0000 BFGS: 63 15:34:12 -260.413053 0.0000 BFGS: 64 15:34:12 -260.413053 0.0000 Minimization converged after 64 steps. Maximum force component: 6.632222414055394e-09 eV/Angstrom Maximum stress component: 2.963170408115968e-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([[10.068949140683502, -1.8685851830547615e-18, -1.8512758399708044e-37], [-5.034474570341751, 8.71996574524541, 3.5382230379179806e-38], [8.399469758692579e-38, 3.1512739785915406e-37, 15.857548451422218]]) forces = [[ 2.10985946e-30 -8.59855009e-31 7.88527373e-10] [-3.30958347e-30 1.14647335e-30 -7.88527373e-10] [ 6.82601591e-31 7.16545841e-32 -2.93484425e-09] [-3.30958347e-31 5.73236673e-31 2.93484425e-09] [-4.99655105e-09 2.88476009e-09 -1.00132097e-09] [-1.92032927e-25 -5.76952019e-09 -1.00132097e-09] [ 4.99655105e-09 2.88476009e-09 -1.00132097e-09] [ 4.99655105e-09 -2.88476009e-09 1.00132097e-09] [-4.99655105e-09 -2.88476009e-09 1.00132097e-09] [ 6.05623233e-25 5.76952019e-09 1.00132097e-09] [ 2.29240369e-09 -1.32351989e-09 6.63222241e-09] [ 1.68473819e-25 2.64703977e-09 6.63222241e-09] [-2.29240369e-09 -1.32351989e-09 6.63222241e-09] [-2.29240369e-09 1.32351989e-09 -6.63222241e-09] [ 2.29240369e-09 1.32351989e-09 -6.63222241e-09] [-1.68473819e-25 -2.64703977e-09 -6.63222241e-09] [ 1.65412151e-09 -9.55007501e-10 -5.72824978e-09] [ 2.59066269e-25 1.91001500e-09 -5.72824978e-09] [-1.65412151e-09 -9.55007501e-10 -5.72824978e-09] [-1.65412151e-09 9.55007501e-10 5.72824978e-09] [ 1.65412151e-09 9.55007501e-10 5.72824978e-09] [-5.22711156e-26 -1.91001500e-09 5.72824978e-09] [ 1.73456485e-09 -3.45274744e-10 5.67243218e-09] [-5.68265725e-10 1.67481460e-09 5.67243218e-09] [-1.16629912e-09 -1.32953985e-09 5.67243218e-09] [-1.16629912e-09 1.32953985e-09 -5.67243218e-09] [ 1.73456485e-09 3.45274744e-10 -5.67243218e-09] [-5.68265725e-10 -1.67481460e-09 -5.67243218e-09] [-1.73456485e-09 3.45274744e-10 -5.67243218e-09] [ 5.68265725e-10 -1.67481460e-09 -5.67243218e-09] [ 1.16629912e-09 1.32953985e-09 -5.67243218e-09] [ 1.16629912e-09 -1.32953985e-09 5.67243218e-09] [-1.73456485e-09 -3.45274744e-10 5.67243218e-09] [ 5.68265725e-10 1.67481460e-09 5.67243218e-09] [ 6.51428205e-10 1.71389078e-09 -3.33237300e-09] [-1.80998706e-09 -2.92792015e-10 -3.33237300e-09] [ 1.15855885e-09 -1.42109876e-09 -3.33237300e-09] [ 1.15855885e-09 1.42109876e-09 3.33237300e-09] [ 6.51428205e-10 -1.71389078e-09 3.33237300e-09] [-1.80998706e-09 2.92792015e-10 3.33237300e-09] [-6.51428205e-10 -1.71389078e-09 3.33237300e-09] [ 1.80998706e-09 2.92792015e-10 3.33237300e-09] [-1.15855885e-09 1.42109876e-09 3.33237300e-09] [-1.15855885e-09 -1.42109876e-09 -3.33237300e-09] [-6.51428205e-10 1.71389078e-09 -3.33237300e-09] [ 1.80998706e-09 -2.92792015e-10 -3.33237300e-09] [-1.45424813e-09 2.25853413e-09 1.96715336e-10] [-1.22882387e-09 -2.38868289e-09 1.96715336e-10] [ 2.68307200e-09 1.30148758e-10 1.96715336e-10] [ 2.68307200e-09 -1.30148758e-10 -1.96715336e-10] [-1.45424813e-09 -2.25853413e-09 -1.96715336e-10] [-1.22882387e-09 2.38868289e-09 -1.96715336e-10] [ 1.45424813e-09 -2.25853413e-09 -1.96715336e-10] [ 1.22882387e-09 2.38868289e-09 -1.96715336e-10] [-2.68307200e-09 -1.30148758e-10 -1.96715336e-10] [-2.68307200e-09 1.30148758e-10 1.96715336e-10] [ 1.45424813e-09 2.25853413e-09 1.96715336e-10] [ 1.22882387e-09 -2.38868289e-09 1.96715336e-10]] stress = [ 2.96317041e-11 2.96317041e-11 1.89295127e-12 -3.23019581e-49 -3.43629425e-50 4.44937763e-28] energy per atom = -4.4898802238252 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0