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 15:16:41 -213.333414 0.4017 BFGS: 1 15:16:41 -213.378920 0.3808 BFGS: 2 15:16:42 -213.482134 0.2821 BFGS: 3 15:16:42 -213.495370 0.2656 BFGS: 4 15:16:42 -213.528470 0.2094 BFGS: 5 15:16:42 -213.532951 0.2006 BFGS: 6 15:16:42 -213.544038 0.1741 BFGS: 7 15:16:42 -213.552909 0.1461 BFGS: 8 15:16:42 -213.560940 0.1148 BFGS: 9 15:16:42 -213.566246 0.1257 BFGS: 10 15:16:42 -213.572079 0.1396 BFGS: 11 15:16:42 -213.578775 0.1115 BFGS: 12 15:16:42 -213.584040 0.0783 BFGS: 13 15:16:42 -213.586253 0.0439 BFGS: 14 15:16:42 -213.587068 0.0397 BFGS: 15 15:16:42 -213.587583 0.0286 BFGS: 16 15:16:42 -213.587904 0.0282 BFGS: 17 15:16:42 -213.588026 0.0279 BFGS: 18 15:16:42 -213.588073 0.0277 BFGS: 19 15:16:42 -213.588120 0.0273 BFGS: 20 15:16:42 -213.588184 0.0266 BFGS: 21 15:16:42 -213.588263 0.0255 BFGS: 22 15:16:42 -213.588369 0.0241 BFGS: 23 15:16:42 -213.588543 0.0216 BFGS: 24 15:16:42 -213.588841 0.0214 BFGS: 25 15:16:42 -213.589250 0.0228 BFGS: 26 15:16:42 -213.589579 0.0152 BFGS: 27 15:16:42 -213.589697 0.0092 BFGS: 28 15:16:42 -213.589716 0.0046 BFGS: 29 15:16:42 -213.589718 0.0017 BFGS: 30 15:16:42 -213.589718 0.0005 BFGS: 31 15:16:42 -213.589719 0.0002 BFGS: 32 15:16:42 -213.589719 0.0001 BFGS: 33 15:16:42 -213.589719 0.0000 BFGS: 34 15:16:42 -213.589719 0.0000 BFGS: 35 15:16:42 -213.589719 0.0000 BFGS: 36 15:16:42 -213.589719 0.0000 BFGS: 37 15:16:42 -213.589719 0.0000 BFGS: 38 15:16:42 -213.589719 0.0000 Minimization converged after 38 steps. Maximum force component: 6.935740500701352e-09 eV/Angstrom Maximum stress component: 1.822095970469257e-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 0.00000000e+00] [9.99999997e-01 7.60693776e-01 0.00000000e+00] [2.39306224e-01 2.39306231e-01 0.00000000e+00] [2.39306224e-01 3.33333361e-09 6.84181860e-37] [9.99999997e-01 2.39306231e-01 1.93951200e-36] [7.60693769e-01 7.60693776e-01 2.06218926e-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, 4.3752310157906795e-18, -4.915490866149842e-38], [-5.148562828665264, 8.917572405208778, 5.227950565908484e-38], [2.2015273973940666e-37, 1.077312854698623e-36, 10.41104639378336]]) forces = [[-1.01537498e-30 5.86227020e-31 -3.28194195e-09] [ 4.86533846e-31 -2.56474321e-31 -3.28194195e-09] [ 5.49994783e-31 -3.66391887e-31 3.28194195e-09] [-6.76916656e-31 5.86227020e-31 3.28194195e-09] [ 3.18808631e-09 1.35461240e-27 -1.52188190e-47] [-1.59404316e-09 2.76096374e-09 1.61862234e-47] [-1.59404316e-09 -2.76096374e-09 -9.67404425e-49] [-3.18808631e-09 -1.35461240e-27 1.52188190e-47] [ 1.59404316e-09 -2.76096374e-09 -1.61862234e-47] [ 1.59404316e-09 2.76096374e-09 9.67404425e-49] [ 7.16409207e-25 6.93574050e-09 2.15455766e-47] [-6.00652747e-09 -3.46787025e-09 1.79002918e-47] [ 6.00652747e-09 -3.46787025e-09 -3.94458684e-47] [-1.30607259e-24 -6.93574050e-09 1.06938379e-32] [ 6.00652747e-09 3.46787025e-09 -1.06938379e-32] [-6.00652747e-09 3.46787025e-09 3.94458684e-47] [ 2.56964504e-09 1.09227744e-27 2.01489153e-09] [-1.28482252e-09 2.22537788e-09 2.01489153e-09] [-1.28482252e-09 -2.22537788e-09 2.01489153e-09] [-2.56964504e-09 -1.09125154e-27 2.01489153e-09] [ 1.28482252e-09 -2.22537788e-09 2.01489153e-09] [ 1.28482252e-09 2.22537788e-09 2.01489153e-09] [-1.28482252e-09 2.22537788e-09 -2.01489153e-09] [ 2.56964504e-09 1.09183777e-27 -2.01489153e-09] [-1.28482252e-09 -2.22537788e-09 -2.01489153e-09] [ 1.28482252e-09 -2.22537788e-09 -2.01489153e-09] [-2.56964504e-09 -1.09183777e-27 -2.01489153e-09] [ 1.28482252e-09 2.22537788e-09 -2.01489153e-09] [-1.24194723e-24 -5.55523458e-09 -2.72105709e-09] [ 4.81097427e-09 2.77761729e-09 -2.72105709e-09] [-4.81097427e-09 2.77761729e-09 -2.72105709e-09] [ 5.90839695e-25 5.55523458e-09 -2.72105709e-09] [-4.81097427e-09 -2.77761729e-09 -2.72105709e-09] [ 4.81097427e-09 -2.77761729e-09 -2.72105709e-09] [-4.81097427e-09 -2.77761729e-09 2.72105709e-09] [ 1.24194723e-24 5.55523458e-09 2.72105709e-09] [ 4.81097427e-09 -2.77761729e-09 2.72105709e-09] [ 4.81097427e-09 2.77761729e-09 2.72105709e-09] [-5.90839695e-25 -5.55523458e-09 2.72105709e-09] [-4.81097427e-09 2.77761729e-09 2.72105709e-09]] stress = [-6.62816567e-11 -6.62816567e-11 1.82209597e-10 3.70203148e-47 1.29157747e-47 -1.45028649e-26] energy per atom = -2.1787858449956348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0