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: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== 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 16:07:59 -109.729727 0.6592 BFGS: 1 16:07:59 -109.795228 0.5812 BFGS: 2 16:08:00 -109.904289 0.3213 BFGS: 3 16:08:00 -109.918344 0.3455 BFGS: 4 16:08:00 -109.961992 0.3412 BFGS: 5 16:08:00 -110.007914 0.2661 BFGS: 6 16:08:00 -110.038636 0.1844 BFGS: 7 16:08:00 -110.057958 0.1312 BFGS: 8 16:08:00 -110.063774 0.0850 BFGS: 9 16:08:00 -110.066292 0.0555 BFGS: 10 16:08:00 -110.066913 0.0515 BFGS: 11 16:08:01 -110.067115 0.0484 BFGS: 12 16:08:01 -110.067271 0.0453 BFGS: 13 16:08:01 -110.067684 0.0378 BFGS: 14 16:08:01 -110.068482 0.0492 BFGS: 15 16:08:01 -110.069866 0.0543 BFGS: 16 16:08:01 -110.071347 0.0438 BFGS: 17 16:08:01 -110.072183 0.0435 BFGS: 18 16:08:01 -110.072432 0.0436 BFGS: 19 16:08:01 -110.072547 0.0449 BFGS: 20 16:08:01 -110.072730 0.0480 BFGS: 21 16:08:01 -110.073084 0.0537 BFGS: 22 16:08:01 -110.073851 0.0631 BFGS: 23 16:08:01 -110.075337 0.0741 BFGS: 24 16:08:01 -110.076938 0.0797 BFGS: 25 16:08:01 -110.078537 0.0959 BFGS: 26 16:08:01 -110.080451 0.1361 BFGS: 27 16:08:01 -110.083298 0.0239 BFGS: 28 16:08:01 -110.083724 0.0070 BFGS: 29 16:08:01 -110.083746 0.0005 BFGS: 30 16:08:01 -110.083746 0.0001 BFGS: 31 16:08:01 -110.083746 0.0000 BFGS: 32 16:08:01 -110.083746 0.0000 BFGS: 33 16:08:01 -110.083746 0.0000 BFGS: 34 16:08:01 -110.083746 0.0000 Minimization converged after 34 steps. Maximum force component: 5.213857989471562e-09 eV/Angstrom Maximum stress component: 1.386176096749849e-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 = [[7.84886408e-32 1.44436168e-31 2.88870832e-01] [6.66666667e-01 3.33333333e-01 6.22204166e-01] [3.33333333e-01 6.66666667e-01 9.55537499e-01] [1.00000000e+00 1.00000000e+00 7.11129168e-01] [6.66666667e-01 3.33333333e-01 4.44625009e-02] [3.33333333e-01 6.66666667e-01 3.77795834e-01] [7.35383372e-01 7.69254171e-01 2.58850672e-01] [2.30745829e-01 9.66129201e-01 2.58850672e-01] [3.38707987e-02 2.64616628e-01 2.58850672e-01] [4.02050039e-01 1.02587504e-01 5.92184005e-01] [8.97412496e-01 2.99462535e-01 5.92184005e-01] [7.00537465e-01 5.97949961e-01 5.92184005e-01] [6.87167053e-02 4.35920837e-01 9.25517338e-01] [5.64079163e-01 6.32795868e-01 9.25517338e-01] [3.67204132e-01 9.31283295e-01 9.25517338e-01] [2.64616628e-01 2.30745829e-01 7.41149328e-01] [7.69254171e-01 3.38707987e-02 7.41149328e-01] [9.66129201e-01 7.35383372e-01 7.41149328e-01] [9.31283295e-01 5.64079163e-01 7.44826618e-02] [4.35920837e-01 3.67204132e-01 7.44826618e-02] [6.32795868e-01 6.87167053e-02 7.44826618e-02] [5.97949961e-01 8.97412496e-01 4.07815995e-01] [1.02587504e-01 7.00537465e-01 4.07815995e-01] [2.99462535e-01 4.02050039e-01 4.07815995e-01]] cellpar = Cell([[9.459868565905296, 4.0194945382028496e-14, -3.786095578357648e-17], [-4.729934282952684, 8.192486494535828, -8.958910030681901e-17], [-2.277725398178019e-17, 4.648866295350749e-15, 5.523268572810546]]) forces = [[ 9.78401467e-27 -1.99695072e-24 -2.37255612e-09] [ 9.78379443e-27 -1.99695057e-24 -2.37255612e-09] [ 9.78391103e-27 -1.99695054e-24 -2.37255612e-09] [-9.78391103e-27 1.99695090e-24 2.37255612e-09] [-9.78328915e-27 1.99695090e-24 2.37255612e-09] [-9.78297821e-27 1.99695072e-24 2.37255612e-09] [-2.93385220e-09 -4.32658427e-09 2.07120078e-10] [ 5.21385799e-09 -3.77498402e-10 2.07120078e-10] [-2.28000579e-09 4.70408267e-09 2.07120078e-10] [-2.93385220e-09 -4.32658427e-09 2.07120078e-10] [ 5.21385799e-09 -3.77498402e-10 2.07120078e-10] [-2.28000579e-09 4.70408267e-09 2.07120078e-10] [-2.93385220e-09 -4.32658427e-09 2.07120078e-10] [ 5.21385799e-09 -3.77498402e-10 2.07120078e-10] [-2.28000579e-09 4.70408267e-09 2.07120078e-10] [ 2.93385220e-09 4.32658427e-09 -2.07120078e-10] [-5.21385799e-09 3.77498402e-10 -2.07120078e-10] [ 2.28000579e-09 -4.70408267e-09 -2.07120078e-10] [ 2.93385220e-09 4.32658427e-09 -2.07120078e-10] [-5.21385799e-09 3.77498402e-10 -2.07120078e-10] [ 2.28000579e-09 -4.70408267e-09 -2.07120078e-10] [ 2.93385220e-09 4.32658427e-09 -2.07120078e-10] [-5.21385799e-09 3.77498402e-10 -2.07120078e-10] [ 2.28000579e-09 -4.70408267e-09 -2.07120078e-10]] stress = [-1.38617610e-10 -1.38617610e-10 -2.16146814e-11 1.06368329e-25 -4.12851032e-27 -2.45722390e-26] energy per atom = -4.586822760281137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0