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 15:16:39 -215.317523 0.3672 BFGS: 1 15:16:40 -215.357910 0.3136 BFGS: 2 15:16:40 -215.471146 0.1361 BFGS: 3 15:16:40 -215.478017 0.1210 BFGS: 4 15:16:40 -215.495700 0.0731 BFGS: 5 15:16:40 -215.496927 0.0687 BFGS: 6 15:16:40 -215.500304 0.0396 BFGS: 7 15:16:40 -215.500645 0.0385 BFGS: 8 15:16:40 -215.500827 0.0387 BFGS: 9 15:16:40 -215.501033 0.0387 BFGS: 10 15:16:40 -215.501385 0.0371 BFGS: 11 15:16:40 -215.501754 0.0331 BFGS: 12 15:16:40 -215.502113 0.0266 BFGS: 13 15:16:40 -215.502419 0.0275 BFGS: 14 15:16:40 -215.502654 0.0219 BFGS: 15 15:16:40 -215.502788 0.0117 BFGS: 16 15:16:40 -215.502853 0.0086 BFGS: 17 15:16:40 -215.502894 0.0086 BFGS: 18 15:16:40 -215.502924 0.0060 BFGS: 19 15:16:40 -215.502938 0.0054 BFGS: 20 15:16:40 -215.502941 0.0053 BFGS: 21 15:16:40 -215.502942 0.0052 BFGS: 22 15:16:40 -215.502945 0.0050 BFGS: 23 15:16:40 -215.502952 0.0047 BFGS: 24 15:16:40 -215.502967 0.0067 BFGS: 25 15:16:40 -215.502996 0.0106 BFGS: 26 15:16:40 -215.503036 0.0127 BFGS: 27 15:16:40 -215.503068 0.0099 BFGS: 28 15:16:40 -215.503080 0.0048 BFGS: 29 15:16:40 -215.503084 0.0022 BFGS: 30 15:16:40 -215.503085 0.0014 BFGS: 31 15:16:40 -215.503086 0.0006 BFGS: 32 15:16:40 -215.503086 0.0004 BFGS: 33 15:16:40 -215.503086 0.0002 BFGS: 34 15:16:40 -215.503086 0.0001 BFGS: 35 15:16:40 -215.503086 0.0000 BFGS: 36 15:16:40 -215.503086 0.0000 BFGS: 37 15:16:40 -215.503086 0.0000 BFGS: 38 15:16:40 -215.503086 0.0000 BFGS: 39 15:16:40 -215.503086 0.0000 Minimization converged after 39 steps. Maximum force component: 9.048414933987558e-10 eV/Angstrom Maximum stress component: 4.555009534431164e-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 0.00000000e+00] [9.99999997e-01 7.60978070e-01 8.00047397e-36] [2.39021930e-01 2.39021937e-01 9.09673055e-36] [2.39021930e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.39021937e-01 1.44334703e-35] [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([[10.23013729313698, 3.0123345641433948e-18, 8.59906852891229e-39], [-5.11506864656849, 8.859558780059196, 1.6084515343827815e-39], [9.495894944197594e-37, 6.370947586442636e-36, 10.418222691607333]]) forces = [[ 8.40641184e-32 1.45603324e-31 9.04841493e-10] [-2.94224414e-31 7.28016621e-32 9.04841493e-10] [-2.52192355e-31 1.45603324e-31 -9.04841493e-10] [-5.88448829e-31 3.64008310e-31 -9.04841493e-10] [-5.06976233e-10 -1.49209851e-28 -4.26145148e-49] [ 2.53488116e-10 -4.39054297e-10 -7.97102400e-50] [ 2.53488116e-10 4.39054297e-10 5.05855388e-49] [ 5.06976233e-10 1.49209851e-28 4.26145148e-49] [-2.53488116e-10 4.39054297e-10 7.97102400e-50] [-2.53488116e-10 -4.39054297e-10 -5.05855388e-49] [-2.33519993e-26 4.21503694e-10 -4.28048364e-32] [-3.65032907e-10 -2.10751847e-10 4.28048364e-32] [ 3.65032907e-10 -2.10751847e-10 -8.02590682e-33] [-9.70335706e-27 -4.21503694e-10 -2.14024182e-32] [ 3.65032907e-10 2.10751847e-10 -2.14024182e-32] [-3.65032907e-10 2.10751847e-10 1.07012091e-32] [-6.95765420e-10 -2.05018536e-28 4.54868388e-11] [ 3.47882710e-10 -6.02550529e-10 4.54868388e-11] [ 3.47882710e-10 6.02550529e-10 4.54868388e-11] [ 6.95765420e-10 2.04436122e-28 4.54868388e-11] [-3.47882710e-10 6.02550529e-10 4.54868388e-11] [-3.47882710e-10 -6.02550529e-10 4.54868388e-11] [ 3.47882710e-10 -6.02550529e-10 -4.54868388e-11] [-6.95765420e-10 -2.04436122e-28 -4.54868388e-11] [ 3.47882710e-10 6.02550529e-10 -4.54868388e-11] [-3.47882710e-10 6.02550529e-10 -4.54868388e-11] [ 6.95765420e-10 2.05164139e-28 -4.54868388e-11] [-3.47882710e-10 -6.02550529e-10 -4.54868388e-11] [ 8.21706473e-27 -3.59978222e-11 5.50779216e-10] [ 3.11750285e-11 1.79989111e-11 5.50779216e-10] [-3.11750285e-11 1.79989111e-11 5.50779216e-10] [ 1.47645807e-27 3.59978222e-11 5.50779216e-10] [-3.11750285e-11 -1.79989111e-11 5.50779216e-10] [ 3.11750285e-11 -1.79989111e-11 5.50779216e-10] [-3.11750285e-11 -1.79989111e-11 -5.50779216e-10] [-8.21706473e-27 3.59978222e-11 -5.50779216e-10] [ 3.11750285e-11 -1.79989111e-11 -5.50779216e-10] [ 3.11750285e-11 1.79989111e-11 -5.50779216e-10] [-1.47645807e-27 -3.59978222e-11 -5.50779216e-10] [-3.11750285e-11 1.79989111e-11 -5.50779216e-10]] stress = [-1.22826989e-12 -1.22826989e-12 -4.55500953e-12 -3.56109420e-34 -1.36636828e-48 -7.83872514e-29] energy per atom = -2.224332305953975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0