element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 10:46:07 -84.660650 0.616987 BFGS: 1 10:46:07 -84.709718 0.474747 BFGS: 2 10:46:07 -84.795527 0.235245 BFGS: 3 10:46:08 -84.802404 0.192421 BFGS: 4 10:46:08 -84.817779 0.146658 BFGS: 5 10:46:08 -84.818842 0.144963 BFGS: 6 10:46:08 -84.825053 0.132311 BFGS: 7 10:46:08 -84.828226 0.122183 BFGS: 8 10:46:08 -84.833511 0.111642 BFGS: 9 10:46:08 -84.837927 0.137068 BFGS: 10 10:46:08 -84.841349 0.104672 BFGS: 11 10:46:09 -84.843215 0.080609 BFGS: 12 10:46:09 -84.844325 0.081077 BFGS: 13 10:46:09 -84.845392 0.063842 BFGS: 14 10:46:09 -84.846161 0.041296 BFGS: 15 10:46:09 -84.846652 0.040015 BFGS: 16 10:46:09 -84.847044 0.039283 BFGS: 17 10:46:09 -84.847433 0.034066 BFGS: 18 10:46:09 -84.847724 0.030821 BFGS: 19 10:46:10 -84.847902 0.025116 BFGS: 20 10:46:10 -84.848032 0.028093 BFGS: 21 10:46:10 -84.848151 0.022616 BFGS: 22 10:46:10 -84.848235 0.016070 BFGS: 23 10:46:10 -84.848269 0.015285 BFGS: 24 10:46:10 -84.848287 0.015102 BFGS: 25 10:46:10 -84.848314 0.014698 BFGS: 26 10:46:10 -84.848362 0.013318 BFGS: 27 10:46:11 -84.848436 0.015385 BFGS: 28 10:46:11 -84.848516 0.015888 BFGS: 29 10:46:11 -84.848567 0.009909 BFGS: 30 10:46:11 -84.848586 0.005838 BFGS: 31 10:46:11 -84.848592 0.004844 BFGS: 32 10:46:11 -84.848593 0.004200 BFGS: 33 10:46:11 -84.848595 0.004021 BFGS: 34 10:46:11 -84.848597 0.003693 BFGS: 35 10:46:12 -84.848601 0.003260 BFGS: 36 10:46:12 -84.848605 0.002572 BFGS: 37 10:46:12 -84.848606 0.001231 BFGS: 38 10:46:12 -84.848607 0.000700 BFGS: 39 10:46:12 -84.848607 0.000647 BFGS: 40 10:46:12 -84.848607 0.000606 BFGS: 41 10:46:12 -84.848607 0.000534 BFGS: 42 10:46:12 -84.848607 0.000484 BFGS: 43 10:46:13 -84.848607 0.000715 BFGS: 44 10:46:13 -84.848607 0.000742 BFGS: 45 10:46:13 -84.848607 0.000450 BFGS: 46 10:46:13 -84.848607 0.000123 BFGS: 47 10:46:13 -84.848607 0.000015 BFGS: 48 10:46:13 -84.848607 0.000004 BFGS: 49 10:46:13 -84.848607 0.000001 BFGS: 50 10:46:13 -84.848607 0.000000 BFGS: 51 10:46:14 -84.848607 0.000000 Minimization converged after 51 steps. Maximum force component: 9.245090572436445e-09 eV/Angstrom Maximum stress component: 2.3855857798968903e-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'] basis = [[9.44920801e-01 2.02054164e-34 8.72394647e-01] [5.50791989e-02 5.36706373e-35 1.27605353e-01] [4.44920801e-01 5.00000000e-01 8.72394647e-01] [5.55079199e-01 5.00000000e-01 1.27605353e-01] [4.40159085e-01 1.76797393e-34 6.50450307e-01] [5.59840915e-01 1.19969660e-34 3.49549693e-01] [9.40159085e-01 5.00000000e-01 6.50450307e-01] [5.98409147e-02 5.00000000e-01 3.49549693e-01] [7.89370545e-01 3.47280594e-35 6.31508298e-02] [2.10629455e-01 2.27310934e-34 9.36849170e-01] [2.89370545e-01 5.00000000e-01 6.31508298e-02] [7.10629455e-01 5.00000000e-01 9.36849170e-01] [2.77564616e-01 1.26283852e-34 5.81391962e-01] [7.22435384e-01 3.03081246e-34 4.18608038e-01] [7.77564616e-01 5.00000000e-01 5.81391962e-01] [2.22435384e-01 5.00000000e-01 4.18608038e-01]] cellpar = Cell([[14.071848710443643, -4.8499305200691e-19, -0.02262952780189162], [-1.396720296241495e-19, 3.8127003323612727, 3.5161739498624455e-19], [0.7571810080745779, 5.571117122101534e-19, 6.357557826855979]]) forces = [[-1.65200878e-09 9.04626331e-28 9.24509057e-09] [ 1.65200878e-09 -9.04626331e-28 -9.24509057e-09] [-1.65200878e-09 9.04626331e-28 9.24509057e-09] [ 1.65200878e-09 -9.04626331e-28 -9.24509057e-09] [ 1.38199320e-09 -6.37810501e-28 -6.43700468e-09] [-1.38199320e-09 6.37810501e-28 6.43700468e-09] [ 1.38199320e-09 -6.37810501e-28 -6.43700468e-09] [-1.38199320e-09 6.37810501e-28 6.43700468e-09] [ 5.81016107e-09 -7.84345013e-28 -6.37778670e-09] [-5.81016107e-09 7.84345013e-28 6.37778670e-09] [ 5.81016107e-09 -7.84345013e-28 -6.37778670e-09] [-5.81016107e-09 7.84345013e-28 6.37778670e-09] [ 8.51054915e-10 -3.40213969e-28 -3.39094393e-09] [-8.51054915e-10 3.40213969e-28 3.39094393e-09] [ 8.51054915e-10 -3.40213969e-28 -3.39094393e-09] [-8.51054915e-10 3.40213969e-28 3.39094393e-09]] stress = [-5.32431711e-11 -2.05608696e-10 1.95327862e-11 8.71383478e-30 2.38558578e-10 -1.30642182e-30] energy per atom = -2.142080828693377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0