element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 12:53:23 -104.459942 0.646725 BFGS: 1 12:53:23 -104.475294 0.624409 BFGS: 2 12:53:23 -104.534214 0.515580 BFGS: 3 12:53:23 -104.571069 0.419483 BFGS: 4 12:53:23 -104.601216 0.336285 BFGS: 5 12:53:24 -104.631255 0.296196 BFGS: 6 12:53:24 -104.662417 0.338692 BFGS: 7 12:53:24 -104.693965 0.382885 BFGS: 8 12:53:24 -104.724421 0.420909 BFGS: 9 12:53:24 -104.752053 0.452240 BFGS: 10 12:53:25 -104.775258 0.475782 BFGS: 11 12:53:25 -104.793056 0.488988 BFGS: 12 12:53:25 -104.806352 0.484577 BFGS: 13 12:53:25 -104.817470 0.461196 BFGS: 14 12:53:26 -104.837543 0.412995 BFGS: 15 12:53:26 -104.858096 0.365177 BFGS: 16 12:53:26 -104.878564 0.321526 BFGS: 17 12:53:26 -104.898292 0.313550 BFGS: 18 12:53:27 -104.916745 0.304982 BFGS: 19 12:53:27 -104.933490 0.283671 BFGS: 20 12:53:27 -104.948182 0.251525 BFGS: 21 12:53:27 -104.960563 0.209976 BFGS: 22 12:53:27 -104.970478 0.165616 BFGS: 23 12:53:28 -104.977752 0.152287 BFGS: 24 12:53:28 -104.981880 0.135936 BFGS: 25 12:53:28 -104.983998 0.136353 BFGS: 26 12:53:28 -104.996490 0.220046 BFGS: 27 12:53:29 -105.009491 0.296619 BFGS: 28 12:53:29 -105.028303 0.284551 BFGS: 29 12:53:29 -105.039364 0.227785 BFGS: 30 12:53:29 -105.047569 0.172403 BFGS: 31 12:53:30 -105.053938 0.125877 BFGS: 32 12:53:30 -105.058650 0.089280 BFGS: 33 12:53:30 -105.061697 0.049796 BFGS: 34 12:53:30 -105.062959 0.008935 BFGS: 35 12:53:31 -105.062997 0.005168 BFGS: 36 12:53:31 -105.063006 0.002456 BFGS: 37 12:53:31 -105.063008 0.000836 BFGS: 38 12:53:31 -105.063009 0.000572 BFGS: 39 12:53:31 -105.063009 0.000330 BFGS: 40 12:53:32 -105.063009 0.000105 BFGS: 41 12:53:32 -105.063009 0.000045 BFGS: 42 12:53:32 -105.063009 0.000016 BFGS: 43 12:53:33 -105.063009 0.000005 BFGS: 44 12:53:33 -105.063009 0.000001 BFGS: 45 12:53:33 -105.063009 0.000000 BFGS: 46 12:53:34 -105.063009 0.000000 BFGS: 47 12:53:34 -105.063009 0.000000 BFGS: 48 12:53:34 -105.063009 0.000000 Minimization converged after 48 steps. Maximum force component: 5.39155719028739e-09 eV/Angstrom Maximum stress component: 1.1237504473669627e-10 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'] basis = [[6.07235409e-32 9.33433468e-32 2.75524113e-01] [6.66666667e-01 3.33333333e-01 6.08857447e-01] [3.33333333e-01 6.66666667e-01 9.42190780e-01] [1.00000000e+00 1.00000000e+00 7.24475887e-01] [6.66666667e-01 3.33333333e-01 5.78092198e-02] [3.33333333e-01 6.66666667e-01 3.91142553e-01] [7.34511015e-01 7.73452934e-01 2.44048146e-01] [2.26547066e-01 9.61058081e-01 2.44048146e-01] [3.89419192e-02 2.65488985e-01 2.44048146e-01] [4.01177682e-01 1.06786268e-01 5.77381480e-01] [8.93213732e-01 2.94391414e-01 5.77381480e-01] [7.05608586e-01 5.98822318e-01 5.77381480e-01] [6.78443485e-02 4.40119601e-01 9.10714813e-01] [5.59880399e-01 6.27724747e-01 9.10714813e-01] [3.72275253e-01 9.32155652e-01 9.10714813e-01] [2.65488985e-01 2.26547066e-01 7.55951854e-01] [7.73452934e-01 3.89419192e-02 7.55951854e-01] [9.61058081e-01 7.34511015e-01 7.55951854e-01] [9.32155652e-01 5.59880399e-01 8.92851872e-02] [4.40119601e-01 3.72275253e-01 8.92851872e-02] [6.27724747e-01 6.78443485e-02 8.92851872e-02] [5.98822318e-01 8.93213732e-01 4.22618520e-01] [1.06786268e-01 7.05608586e-01 4.22618520e-01] [2.94391414e-01 4.01177682e-01 4.22618520e-01]] cellpar = Cell([[9.75857566212346, -1.7493512100268218e-13, -7.093309109904612e-17], [-4.879287831061578, 8.451174428151553, -3.724755605405069e-16], [-4.160891561548292e-17, 4.5882245334583065e-15, 5.385050388404482]]) forces = [[-4.16591920e-26 4.59376778e-24 5.39155719e-09] [-4.16606354e-26 4.59376806e-24 5.39155719e-09] [-4.16604750e-26 4.59376778e-24 5.39155719e-09] [ 4.16589247e-26 -4.59376806e-24 -5.39155719e-09] [ 4.16591920e-26 -4.59376852e-24 -5.39155719e-09] [ 4.16592989e-26 -4.59376871e-24 -5.39155719e-09] [-8.33990796e-10 -1.88909882e-10 1.25386758e-10] [ 5.80596154e-10 -6.27802275e-10 1.25386758e-10] [ 2.53394641e-10 8.16712156e-10 1.25386758e-10] [-8.33990796e-10 -1.88909882e-10 1.25386758e-10] [ 5.80596154e-10 -6.27802275e-10 1.25386758e-10] [ 2.53394641e-10 8.16712156e-10 1.25386758e-10] [-8.33990796e-10 -1.88909882e-10 1.25386758e-10] [ 5.80596154e-10 -6.27802275e-10 1.25386758e-10] [ 2.53394641e-10 8.16712156e-10 1.25386758e-10] [ 8.33990796e-10 1.88909882e-10 -1.25386758e-10] [-5.80596154e-10 6.27802275e-10 -1.25386758e-10] [-2.53394641e-10 -8.16712156e-10 -1.25386758e-10] [ 8.33990796e-10 1.88909882e-10 -1.25386758e-10] [-5.80596154e-10 6.27802275e-10 -1.25386758e-10] [-2.53394641e-10 -8.16712156e-10 -1.25386758e-10] [ 8.33990796e-10 1.88909882e-10 -1.25386758e-10] [-5.80596154e-10 6.27802275e-10 -1.25386758e-10] [-2.53394641e-10 -8.16712156e-10 -1.25386758e-10]] stress = [ 5.48765294e-11 5.48765294e-11 1.12375045e-10 2.89403728e-27 1.65612161e-26 -7.39245323e-27] energy per atom = -4.377625375208082 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0