element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:24:50 -213.333414 0.401697 BFGS: 1 15:24:50 -213.378920 0.380787 BFGS: 2 15:24:50 -213.482134 0.282140 BFGS: 3 15:24:50 -213.495370 0.265639 BFGS: 4 15:24:50 -213.528470 0.209363 BFGS: 5 15:24:50 -213.532951 0.200617 BFGS: 6 15:24:50 -213.544038 0.174099 BFGS: 7 15:24:50 -213.552909 0.146103 BFGS: 8 15:24:50 -213.560940 0.114808 BFGS: 9 15:24:50 -213.566246 0.125671 BFGS: 10 15:24:50 -213.572079 0.139605 BFGS: 11 15:24:50 -213.578775 0.111464 BFGS: 12 15:24:50 -213.584040 0.078309 BFGS: 13 15:24:50 -213.586253 0.043896 BFGS: 14 15:24:50 -213.587068 0.039737 BFGS: 15 15:24:50 -213.587583 0.028623 BFGS: 16 15:24:50 -213.587904 0.028225 BFGS: 17 15:24:50 -213.588026 0.027915 BFGS: 18 15:24:50 -213.588073 0.027676 BFGS: 19 15:24:50 -213.588120 0.027288 BFGS: 20 15:24:50 -213.588184 0.026570 BFGS: 21 15:24:50 -213.588263 0.025534 BFGS: 22 15:24:50 -213.588369 0.024059 BFGS: 23 15:24:50 -213.588543 0.021590 BFGS: 24 15:24:50 -213.588841 0.021433 BFGS: 25 15:24:50 -213.589250 0.022774 BFGS: 26 15:24:50 -213.589579 0.015188 BFGS: 27 15:24:50 -213.589697 0.009237 BFGS: 28 15:24:50 -213.589716 0.004606 BFGS: 29 15:24:50 -213.589718 0.001683 BFGS: 30 15:24:50 -213.589718 0.000485 BFGS: 31 15:24:50 -213.589719 0.000154 BFGS: 32 15:24:51 -213.589719 0.000076 BFGS: 33 15:24:51 -213.589719 0.000027 BFGS: 34 15:24:51 -213.589719 0.000008 BFGS: 35 15:24:51 -213.589719 0.000003 BFGS: 36 15:24:51 -213.589719 0.000001 BFGS: 37 15:24:51 -213.589719 0.000000 BFGS: 38 15:24:51 -213.589719 0.000000 Minimization converged after 38 steps. Maximum force component: 6.935746615824988e-09 eV/Angstrom Maximum stress component: 1.8220947441117057e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.13568222e-01] [6.66666663e-01 3.33333337e-01 6.13568222e-01] [6.66666663e-01 3.33333337e-01 3.86431778e-01] [3.33333330e-01 6.66666670e-01 3.86431778e-01] [7.60693769e-01 3.33333361e-09 5.39960073e-37] [9.99999997e-01 7.60693776e-01 3.88214292e-36] [2.39306224e-01 2.39306231e-01 2.08057998e-36] [2.39306224e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.39306231e-01 0.00000000e+00] [7.60693769e-01 7.60693776e-01 1.09910188e-36] [8.67889911e-01 7.35779833e-01 5.00000000e-01] [2.64220167e-01 1.32110089e-01 5.00000000e-01] [8.67889911e-01 1.32110089e-01 5.00000000e-01] [1.32110082e-01 2.64220174e-01 5.00000000e-01] [7.35779826e-01 8.67889918e-01 5.00000000e-01] [1.32110082e-01 8.67889918e-01 5.00000000e-01] [3.81059077e-01 3.33333361e-09 8.16056998e-01] [9.99999997e-01 3.81059084e-01 8.16056998e-01] [6.18940916e-01 6.18940923e-01 8.16056998e-01] [6.18940916e-01 3.33333361e-09 8.16056998e-01] [9.99999997e-01 6.18940923e-01 8.16056998e-01] [3.81059077e-01 3.81059084e-01 8.16056998e-01] [9.99999997e-01 3.81059084e-01 1.83943002e-01] [3.81059077e-01 3.33333361e-09 1.83943002e-01] [6.18940916e-01 6.18940923e-01 1.83943002e-01] [9.99999997e-01 6.18940923e-01 1.83943002e-01] [6.18940916e-01 3.33333361e-09 1.83943002e-01] [3.81059077e-01 3.81059084e-01 1.83943002e-01] [7.91434750e-01 5.82869509e-01 6.88690295e-01] [4.17130491e-01 2.08565250e-01 6.88690295e-01] [7.91434750e-01 2.08565250e-01 6.88690295e-01] [2.08565244e-01 4.17130497e-01 6.88690295e-01] [5.82869503e-01 7.91434756e-01 6.88690295e-01] [2.08565244e-01 7.91434756e-01 6.88690295e-01] [5.82869503e-01 7.91434756e-01 3.11309705e-01] [2.08565244e-01 4.17130497e-01 3.11309705e-01] [2.08565244e-01 7.91434756e-01 3.11309705e-01] [4.17130491e-01 2.08565250e-01 3.11309705e-01] [7.91434750e-01 5.82869509e-01 3.11309705e-01] [7.91434750e-01 2.08565250e-01 3.11309705e-01]] cellpar = Cell([[10.297125657330527, 7.908822716633995e-18, -2.9523994126793785e-38], [-5.148562828665264, 8.91757240520878, 2.22837190617906e-37], [-1.7671762645003005e-37, 5.927290229403559e-37, 10.411046393783359]]) forces = [[-2.53843746e-31 -1.46556755e-31 -3.28192595e-09] [ 2.53843746e-31 -4.39670265e-31 -3.28192595e-09] [ 4.01919264e-31 -1.09917566e-31 3.28192595e-09] [-8.46145820e-32 4.39670265e-31 3.28192595e-09] [ 3.18810071e-09 2.44850991e-27 -9.14094570e-48] [-1.59405035e-09 2.76097620e-09 -2.56652109e-31] [-1.59405035e-09 -2.76097620e-09 -5.98518420e-47] [-3.18810071e-09 -2.44865646e-27 2.56652109e-31] [ 1.59405035e-09 -2.76097620e-09 -6.89927877e-47] [ 1.59405035e-09 2.76097620e-09 -8.55507029e-32] [-2.14997524e-25 6.93574662e-09 8.55507029e-32] [-6.00653276e-09 -3.46787331e-09 -8.55507029e-32] [ 6.00653276e-09 -3.46787331e-09 -9.81384369e-47] [ 2.14997524e-25 -6.93574662e-09 -8.55507029e-32] [ 6.00653276e-09 3.46787331e-09 8.55507029e-32] [-6.00653276e-09 3.46787331e-09 8.55507029e-32] [ 2.56964468e-09 1.97364438e-27 2.01488943e-09] [-1.28482234e-09 2.22537757e-09 2.01488943e-09] [-1.28482234e-09 -2.22537757e-09 2.01488943e-09] [-2.56964468e-09 -1.97364438e-27 2.01488943e-09] [ 1.28482234e-09 -2.22537757e-09 2.01488943e-09] [ 1.28482234e-09 2.22537757e-09 2.01488943e-09] [-1.28482234e-09 2.22537757e-09 -2.01488943e-09] [ 2.56964468e-09 1.97364438e-27 -2.01488943e-09] [-1.28482234e-09 -2.22537757e-09 -2.01488943e-09] [ 1.28482234e-09 -2.22537757e-09 -2.01488943e-09] [-2.56964468e-09 -1.97364438e-27 -2.01488943e-09] [ 1.28482234e-09 2.22537757e-09 -2.01488943e-09] [ 7.19303319e-25 -5.55522718e-09 -2.72105716e-09] [ 4.81096787e-09 2.77761359e-09 -2.72105716e-09] [-4.81096787e-09 2.77761359e-09 -2.72105716e-09] [ 1.07877294e-25 5.55522718e-09 -2.72105716e-09] [-4.81096787e-09 -2.77761359e-09 -2.72105716e-09] [ 4.81096787e-09 -2.77761359e-09 -2.72105716e-09] [-4.81096787e-09 -2.77761359e-09 2.72105716e-09] [-7.19303319e-25 5.55522718e-09 2.72105716e-09] [ 4.81096787e-09 -2.77761359e-09 2.72105716e-09] [ 4.81096787e-09 2.77761359e-09 2.72105716e-09] [ 1.25165224e-24 -5.55522718e-09 2.72105716e-09] [-4.81096787e-09 2.77761359e-09 2.72105716e-09]] stress = [-6.62815264e-11 -6.62815264e-11 1.82209474e-10 -6.63818632e-34 7.66511732e-35 5.57787219e-27] energy per atom = -2.1787858449956334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0