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_2019_Si__MO_869330304805_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 15:24:17 -215.317523 0.367205 BFGS: 1 15:24:17 -215.357910 0.313631 BFGS: 2 15:24:17 -215.471146 0.136054 BFGS: 3 15:24:17 -215.478017 0.120992 BFGS: 4 15:24:17 -215.495700 0.073073 BFGS: 5 15:24:17 -215.496927 0.068651 BFGS: 6 15:24:17 -215.500304 0.039648 BFGS: 7 15:24:17 -215.500645 0.038494 BFGS: 8 15:24:18 -215.500827 0.038732 BFGS: 9 15:24:18 -215.501033 0.038657 BFGS: 10 15:24:18 -215.501385 0.037079 BFGS: 11 15:24:18 -215.501754 0.033136 BFGS: 12 15:24:18 -215.502113 0.026598 BFGS: 13 15:24:18 -215.502419 0.027495 BFGS: 14 15:24:18 -215.502654 0.021860 BFGS: 15 15:24:18 -215.502788 0.011707 BFGS: 16 15:24:18 -215.502853 0.008629 BFGS: 17 15:24:18 -215.502894 0.008587 BFGS: 18 15:24:18 -215.502924 0.006003 BFGS: 19 15:24:18 -215.502938 0.005357 BFGS: 20 15:24:18 -215.502941 0.005285 BFGS: 21 15:24:18 -215.502942 0.005202 BFGS: 22 15:24:18 -215.502945 0.005038 BFGS: 23 15:24:18 -215.502952 0.004712 BFGS: 24 15:24:18 -215.502967 0.006656 BFGS: 25 15:24:18 -215.502996 0.010637 BFGS: 26 15:24:18 -215.503036 0.012712 BFGS: 27 15:24:18 -215.503068 0.009929 BFGS: 28 15:24:18 -215.503080 0.004848 BFGS: 29 15:24:18 -215.503084 0.002242 BFGS: 30 15:24:18 -215.503085 0.001364 BFGS: 31 15:24:18 -215.503086 0.000639 BFGS: 32 15:24:18 -215.503086 0.000378 BFGS: 33 15:24:18 -215.503086 0.000154 BFGS: 34 15:24:18 -215.503086 0.000058 BFGS: 35 15:24:18 -215.503086 0.000013 BFGS: 36 15:24:18 -215.503086 0.000006 BFGS: 37 15:24:18 -215.503086 0.000001 BFGS: 38 15:24:18 -215.503086 0.000000 BFGS: 39 15:24:18 -215.503086 0.000000 Minimization converged after 39 steps. Maximum force component: 9.04840903592774e-10 eV/Angstrom Maximum stress component: 4.555268204225784e-12 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 6.13317323e-01] [6.66666663e-01 3.33333337e-01 6.13317323e-01] [6.66666663e-01 3.33333337e-01 3.86682677e-01] [3.33333330e-01 6.66666670e-01 3.86682677e-01] [7.60978063e-01 3.33333361e-09 6.53254057e-36] [9.99999997e-01 7.60978070e-01 6.20367909e-39] [2.39021930e-01 2.39021937e-01 2.71528098e-36] [2.39021930e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.39021937e-01 0.00000000e+00] [7.60978063e-01 7.60978070e-01 0.00000000e+00] [8.67435208e-01 7.34870426e-01 5.00000000e-01] [2.65129574e-01 1.32564792e-01 5.00000000e-01] [8.67435208e-01 1.32564792e-01 5.00000000e-01] [1.32564785e-01 2.65129581e-01 5.00000000e-01] [7.34870419e-01 8.67435215e-01 5.00000000e-01] [1.32564785e-01 8.67435215e-01 5.00000000e-01] [3.81503808e-01 3.33333361e-09 8.17417075e-01] [9.99999997e-01 3.81503815e-01 8.17417075e-01] [6.18496185e-01 6.18496192e-01 8.17417075e-01] [6.18496185e-01 3.33333361e-09 8.17417075e-01] [9.99999997e-01 6.18496192e-01 8.17417075e-01] [3.81503808e-01 3.81503815e-01 8.17417075e-01] [9.99999997e-01 3.81503815e-01 1.82582925e-01] [3.81503808e-01 3.33333361e-09 1.82582925e-01] [6.18496185e-01 6.18496192e-01 1.82582925e-01] [9.99999997e-01 6.18496192e-01 1.82582925e-01] [6.18496185e-01 3.33333361e-09 1.82582925e-01] [3.81503808e-01 3.81503815e-01 1.82582925e-01] [7.91842196e-01 5.83684403e-01 6.89711640e-01] [4.16315597e-01 2.08157804e-01 6.89711640e-01] [7.91842196e-01 2.08157804e-01 6.89711640e-01] [2.08157797e-01 4.16315604e-01 6.89711640e-01] [5.83684396e-01 7.91842203e-01 6.89711640e-01] [2.08157797e-01 7.91842203e-01 6.89711640e-01] [5.83684396e-01 7.91842203e-01 3.10288360e-01] [2.08157797e-01 4.16315604e-01 3.10288360e-01] [2.08157797e-01 7.91842203e-01 3.10288360e-01] [4.16315597e-01 2.08157804e-01 3.10288360e-01] [7.91842196e-01 5.83684403e-01 3.10288360e-01] [7.91842196e-01 2.08157804e-01 3.10288360e-01]] cellpar = Cell([[10.230137293136977, 3.0276148716017053e-18, -4.941250501181154e-38], [-5.1150686465684885, 8.859558780059196, -3.2723015583000395e-39], [3.737062225538527e-38, -3.0377496608351415e-37, 10.418222691607333]]) forces = [[-2.94224414e-31 5.09611635e-31 9.04840904e-10] [ 3.24570405e-48 -2.63833883e-47 9.04840904e-10] [-3.24570405e-48 2.63833883e-47 -9.04840904e-10] [-4.62352651e-31 7.28016621e-32 -9.04840904e-10] [-5.06976070e-10 -1.50039852e-28 2.44874109e-48] [ 2.53488035e-10 -4.39054155e-10 1.62165818e-49] [ 2.53488035e-10 4.39054155e-10 -2.61090691e-48] [ 5.06976070e-10 1.50039852e-28 -2.44874109e-48] [-2.53488035e-10 4.39054155e-10 -1.62165818e-49] [-2.53488035e-10 -4.39054155e-10 2.61090691e-48] [-2.11247782e-26 4.21500615e-10 -1.33110215e-48] [-3.65030240e-10 -2.10750308e-10 2.42868074e-48] [ 3.65030240e-10 -2.10750308e-10 4.28048364e-32] [ 2.11247782e-26 -4.21500615e-10 1.33110215e-48] [ 3.65030240e-10 2.10750308e-10 -2.14024182e-32] [-3.65030240e-10 2.10750308e-10 -4.28048364e-32] [-6.95762507e-10 -2.06002306e-28 4.54933880e-11] [ 3.47881254e-10 -6.02548006e-10 4.54933880e-11] [ 3.47881254e-10 6.02548006e-10 4.54933880e-11] [ 6.95762507e-10 2.05765701e-28 4.54933880e-11] [-3.47881254e-10 6.02548006e-10 4.54933880e-11] [-3.47881254e-10 -6.02548006e-10 4.54933880e-11] [ 3.47881254e-10 -6.02548006e-10 -4.54933880e-11] [-6.95762507e-10 -2.05783901e-28 -4.54933880e-11] [ 3.47881254e-10 6.02548006e-10 -4.54933880e-11] [-3.47881254e-10 6.02548006e-10 -4.54933880e-11] [ 6.95762507e-10 2.05984106e-28 -4.54933880e-11] [-3.47881254e-10 -6.02548006e-10 -4.54933880e-11] [-3.46751837e-27 -3.60005511e-11 5.50774799e-10] [ 3.11773918e-11 1.80002756e-11 5.50774799e-10] [-3.11773918e-11 1.80002756e-11 5.50774799e-10] [ 2.36344099e-28 3.60005511e-11 5.50774799e-10] [-3.11773918e-11 -1.80002756e-11 5.50774799e-10] [ 3.11773918e-11 -1.80002756e-11 5.50774799e-10] [-3.11773918e-11 -1.80002756e-11 -5.50774799e-10] [ 2.36344099e-28 3.60005511e-11 -5.50774799e-10] [ 3.11773918e-11 -1.80002756e-11 -5.50774799e-10] [ 3.11773918e-11 1.80002756e-11 -5.50774799e-10] [-2.36344099e-28 -3.60005511e-11 -5.50774799e-10] [-3.11773918e-11 1.80002756e-11 -5.50774799e-10]] stress = [-1.22859311e-12 -1.22859311e-12 -4.55526820e-12 -3.56109420e-34 -3.08399804e-34 7.29145883e-28] energy per atom = -2.2243323059539746 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0