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 16:05:42 -104.459942 0.6467 BFGS: 1 16:05:42 -104.475294 0.6244 BFGS: 2 16:05:42 -104.534214 0.5156 BFGS: 3 16:05:42 -104.571069 0.4195 BFGS: 4 16:05:42 -104.601216 0.3363 BFGS: 5 16:05:42 -104.631255 0.2962 BFGS: 6 16:05:42 -104.662417 0.3387 BFGS: 7 16:05:42 -104.693965 0.3829 BFGS: 8 16:05:42 -104.724421 0.4209 BFGS: 9 16:05:42 -104.752053 0.4522 BFGS: 10 16:05:42 -104.775258 0.4758 BFGS: 11 16:05:42 -104.793056 0.4890 BFGS: 12 16:05:42 -104.806352 0.4846 BFGS: 13 16:05:42 -104.817470 0.4612 BFGS: 14 16:05:42 -104.837543 0.4130 BFGS: 15 16:05:42 -104.858096 0.3652 BFGS: 16 16:05:42 -104.878564 0.3215 BFGS: 17 16:05:42 -104.898292 0.3136 BFGS: 18 16:05:42 -104.916745 0.3050 BFGS: 19 16:05:42 -104.933490 0.2837 BFGS: 20 16:05:42 -104.948182 0.2515 BFGS: 21 16:05:42 -104.960563 0.2100 BFGS: 22 16:05:42 -104.970478 0.1656 BFGS: 23 16:05:42 -104.977752 0.1523 BFGS: 24 16:05:42 -104.981880 0.1359 BFGS: 25 16:05:42 -104.983998 0.1364 BFGS: 26 16:05:42 -104.996490 0.2200 BFGS: 27 16:05:42 -105.009491 0.2966 BFGS: 28 16:05:42 -105.028303 0.2846 BFGS: 29 16:05:42 -105.039364 0.2278 BFGS: 30 16:05:42 -105.047569 0.1724 BFGS: 31 16:05:42 -105.053938 0.1259 BFGS: 32 16:05:42 -105.058650 0.0893 BFGS: 33 16:05:42 -105.061697 0.0498 BFGS: 34 16:05:42 -105.062959 0.0089 BFGS: 35 16:05:42 -105.062997 0.0052 BFGS: 36 16:05:42 -105.063006 0.0025 BFGS: 37 16:05:42 -105.063008 0.0008 BFGS: 38 16:05:42 -105.063009 0.0006 BFGS: 39 16:05:42 -105.063009 0.0003 BFGS: 40 16:05:42 -105.063009 0.0001 BFGS: 41 16:05:42 -105.063009 0.0000 BFGS: 42 16:05:42 -105.063009 0.0000 BFGS: 43 16:05:42 -105.063009 0.0000 BFGS: 44 16:05:42 -105.063009 0.0000 BFGS: 45 16:05:42 -105.063009 0.0000 BFGS: 46 16:05:42 -105.063009 0.0000 BFGS: 47 16:05:42 -105.063009 0.0000 BFGS: 48 16:05:42 -105.063009 0.0000 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