element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] 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. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:30:47 -428.469801 0.316746 BFGS: 1 16:30:47 -428.505926 0.308253 BFGS: 2 16:30:47 -428.583950 0.271799 BFGS: 3 16:30:48 -428.600166 0.262165 BFGS: 4 16:30:48 -428.658800 0.222068 BFGS: 5 16:30:48 -428.684664 0.204590 BFGS: 6 16:30:49 -428.719071 0.183383 BFGS: 7 16:30:49 -428.760291 0.157808 BFGS: 8 16:30:49 -428.801731 0.158100 BFGS: 9 16:30:49 -428.839739 0.126496 BFGS: 10 16:30:49 -428.866187 0.074691 BFGS: 11 16:30:49 -428.873328 0.069464 BFGS: 12 16:30:49 -428.879350 0.068393 BFGS: 13 16:30:50 -428.882015 0.068095 BFGS: 14 16:30:50 -428.883573 0.066335 BFGS: 15 16:30:51 -428.884475 0.063926 BFGS: 16 16:30:51 -428.885822 0.059921 BFGS: 17 16:30:51 -428.888673 0.052072 BFGS: 18 16:30:51 -428.894549 0.067019 BFGS: 19 16:30:52 -428.901818 0.070938 BFGS: 20 16:30:52 -428.909370 0.054888 BFGS: 21 16:30:52 -428.913833 0.019645 BFGS: 22 16:30:53 -428.914366 0.013514 BFGS: 23 16:30:53 -428.914479 0.007655 BFGS: 24 16:30:53 -428.914493 0.004882 BFGS: 25 16:30:54 -428.914504 0.000884 BFGS: 26 16:30:54 -428.914505 0.000439 BFGS: 27 16:30:54 -428.914505 0.000265 BFGS: 28 16:30:55 -428.914505 0.000116 BFGS: 29 16:30:55 -428.914505 0.000012 BFGS: 30 16:30:55 -428.914505 0.000002 BFGS: 31 16:30:55 -428.914505 0.000000 BFGS: 32 16:30:55 -428.914505 0.000000 BFGS: 33 16:30:55 -428.914505 0.000000 Minimization converged after 33 steps. Maximum force component: 2.0286058308793703e-09 eV/Angstrom Maximum stress component: 1.546267510992408e-11 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', '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', 'Si', 'Si'] basis = [[2.57562423e-34 2.56790659e-34 2.56790659e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.09490056e-01 1.09490056e-01 1.09490056e-01] [8.90509944e-01 8.90509944e-01 1.09490056e-01] [8.90509944e-01 1.09490056e-01 8.90509944e-01] [1.09490056e-01 8.90509944e-01 8.90509944e-01] [6.09490056e-01 6.09490056e-01 6.09490056e-01] [3.90509944e-01 3.90509944e-01 6.09490056e-01] [3.90509944e-01 6.09490056e-01 3.90509944e-01] [6.09490056e-01 3.90509944e-01 3.90509944e-01] [6.76389381e-02 6.76389381e-02 2.92084437e-01] [9.32361062e-01 9.32361062e-01 2.92084437e-01] [9.32361062e-01 6.76389381e-02 7.07915563e-01] [6.76389381e-02 9.32361062e-01 7.07915563e-01] [2.92084437e-01 6.76389381e-02 6.76389381e-02] [2.92084437e-01 9.32361062e-01 9.32361062e-01] [7.07915563e-01 9.32361062e-01 6.76389381e-02] [7.07915563e-01 6.76389381e-02 9.32361062e-01] [6.76389381e-02 2.92084437e-01 6.76389381e-02] [9.32361062e-01 2.92084437e-01 9.32361062e-01] [6.76389381e-02 7.07915563e-01 9.32361062e-01] [9.32361062e-01 7.07915563e-01 6.76389381e-02] [5.67638938e-01 5.67638938e-01 7.92084437e-01] [4.32361062e-01 4.32361062e-01 7.92084437e-01] [4.32361062e-01 5.67638938e-01 2.07915563e-01] [5.67638938e-01 4.32361062e-01 2.07915563e-01] [7.92084437e-01 5.67638938e-01 5.67638938e-01] [7.92084437e-01 4.32361062e-01 4.32361062e-01] [2.07915563e-01 4.32361062e-01 5.67638938e-01] [2.07915563e-01 5.67638938e-01 4.32361062e-01] [5.67638938e-01 7.92084437e-01 5.67638938e-01] [4.32361062e-01 7.92084437e-01 4.32361062e-01] [5.67638938e-01 2.07915563e-01 4.32361062e-01] [4.32361062e-01 2.07915563e-01 5.67638938e-01] [5.18108548e-01 8.67898476e-01 7.35387990e-01] [4.81891452e-01 1.32101524e-01 7.35387990e-01] [4.81891452e-01 8.67898476e-01 2.64612010e-01] [5.18108548e-01 1.32101524e-01 2.64612010e-01] [7.35387990e-01 5.18108548e-01 8.67898476e-01] [7.35387990e-01 4.81891452e-01 1.32101524e-01] [2.64612010e-01 4.81891452e-01 8.67898476e-01] [2.64612010e-01 5.18108548e-01 1.32101524e-01] [8.67898476e-01 7.35387990e-01 5.18108548e-01] [1.32101524e-01 7.35387990e-01 4.81891452e-01] [8.67898476e-01 2.64612010e-01 4.81891452e-01] [1.32101524e-01 2.64612010e-01 5.18108548e-01] [8.67898476e-01 5.18108548e-01 7.35387990e-01] [1.32101524e-01 4.81891452e-01 7.35387990e-01] [8.67898476e-01 4.81891452e-01 2.64612010e-01] [1.32101524e-01 5.18108548e-01 2.64612010e-01] [5.18108548e-01 7.35387990e-01 8.67898476e-01] [4.81891452e-01 7.35387990e-01 1.32101524e-01] [4.81891452e-01 2.64612010e-01 8.67898476e-01] [5.18108548e-01 2.64612010e-01 1.32101524e-01] [7.35387990e-01 8.67898476e-01 5.18108548e-01] [7.35387990e-01 1.32101524e-01 4.81891452e-01] [2.64612010e-01 8.67898476e-01 4.81891452e-01] [2.64612010e-01 1.32101524e-01 5.18108548e-01] [1.81085476e-02 3.67898476e-01 2.35387990e-01] [9.81891452e-01 6.32101524e-01 2.35387990e-01] [9.81891452e-01 3.67898476e-01 7.64612010e-01] [1.81085476e-02 6.32101524e-01 7.64612010e-01] [2.35387990e-01 1.81085476e-02 3.67898476e-01] [2.35387990e-01 9.81891452e-01 6.32101524e-01] [7.64612010e-01 9.81891452e-01 3.67898476e-01] [7.64612010e-01 1.81085476e-02 6.32101524e-01] [3.67898476e-01 2.35387990e-01 1.81085476e-02] [6.32101524e-01 2.35387990e-01 9.81891452e-01] [3.67898476e-01 7.64612010e-01 9.81891452e-01] [6.32101524e-01 7.64612010e-01 1.81085476e-02] [3.67898476e-01 1.81085476e-02 2.35387990e-01] [6.32101524e-01 9.81891452e-01 2.35387990e-01] [3.67898476e-01 9.81891452e-01 7.64612010e-01] [6.32101524e-01 1.81085476e-02 7.64612010e-01] [1.81085476e-02 2.35387990e-01 3.67898476e-01] [9.81891452e-01 2.35387990e-01 6.32101524e-01] [9.81891452e-01 7.64612010e-01 3.67898476e-01] [1.81085476e-02 7.64612010e-01 6.32101524e-01] [2.35387990e-01 3.67898476e-01 1.81085476e-02] [2.35387990e-01 6.32101524e-01 9.81891452e-01] [7.64612010e-01 3.67898476e-01 9.81891452e-01] [7.64612010e-01 6.32101524e-01 1.81085476e-02]] cellpar = Cell([[12.571206754011916, 2.8519610026208293e-32, -6.506477546823449e-34], [-4.221578730550407e-33, 12.571206754011916, 1.2500115282536238e-18], [6.6774985042263264e-34, 1.2500115282538241e-18, 12.571206754011916]]) forces = [[-4.28679811e-68 -8.02478211e-53 -8.07042117e-34] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.15548689e-10 4.15548689e-10 4.15548689e-10] [-4.15548689e-10 -4.15548689e-10 4.15548689e-10] [-4.15548689e-10 4.15548689e-10 -4.15548689e-10] [ 4.15548689e-10 -4.15548689e-10 -4.15548689e-10] [ 4.15548689e-10 4.15548689e-10 4.15548689e-10] [-4.15548689e-10 -4.15548689e-10 4.15548689e-10] [-4.15548689e-10 4.15548689e-10 -4.15548689e-10] [ 4.15548689e-10 -4.15548689e-10 -4.15548689e-10] [-1.35625965e-09 -1.35625965e-09 -4.28034727e-10] [ 1.35625965e-09 1.35625965e-09 -4.28034727e-10] [ 1.35625965e-09 -1.35625965e-09 4.28034727e-10] [-1.35625965e-09 1.35625965e-09 4.28034727e-10] [-4.28034727e-10 -1.35625965e-09 -1.35625965e-09] [-4.28034727e-10 1.35625965e-09 1.35625965e-09] [ 4.28034727e-10 1.35625965e-09 -1.35625965e-09] [ 4.28034727e-10 -1.35625965e-09 1.35625965e-09] [-1.35625965e-09 -4.28034727e-10 -1.35625965e-09] [ 1.35625965e-09 -4.28034727e-10 1.35625965e-09] [-1.35625965e-09 4.28034727e-10 1.35625965e-09] [ 1.35625965e-09 4.28034727e-10 -1.35625965e-09] [-1.35625965e-09 -1.35625965e-09 -4.28034727e-10] [ 1.35625965e-09 1.35625965e-09 -4.28034727e-10] [ 1.35625965e-09 -1.35625965e-09 4.28034727e-10] [-1.35625965e-09 1.35625965e-09 4.28034727e-10] [-4.28034727e-10 -1.35625965e-09 -1.35625965e-09] [-4.28034727e-10 1.35625965e-09 1.35625965e-09] [ 4.28034727e-10 1.35625965e-09 -1.35625965e-09] [ 4.28034727e-10 -1.35625965e-09 1.35625965e-09] [-1.35625965e-09 -4.28034727e-10 -1.35625965e-09] [ 1.35625965e-09 -4.28034727e-10 1.35625965e-09] [-1.35625965e-09 4.28034727e-10 1.35625965e-09] [ 1.35625965e-09 4.28034727e-10 -1.35625965e-09] [ 3.83085419e-10 2.02860583e-09 -7.31174145e-12] [-3.83085419e-10 -2.02860583e-09 -7.31174145e-12] [-3.83085419e-10 2.02860583e-09 7.31174145e-12] [ 3.83085419e-10 -2.02860583e-09 7.31174145e-12] [-7.31174145e-12 3.83085419e-10 2.02860583e-09] [-7.31174145e-12 -3.83085419e-10 -2.02860583e-09] [ 7.31174145e-12 -3.83085419e-10 2.02860583e-09] [ 7.31174145e-12 3.83085419e-10 -2.02860583e-09] [ 2.02860583e-09 -7.31174145e-12 3.83085419e-10] [-2.02860583e-09 -7.31174145e-12 -3.83085419e-10] [ 2.02860583e-09 7.31174145e-12 -3.83085419e-10] [-2.02860583e-09 7.31174145e-12 3.83085419e-10] [ 2.02860583e-09 3.83085419e-10 -7.31174145e-12] [-2.02860583e-09 -3.83085419e-10 -7.31174145e-12] [ 2.02860583e-09 -3.83085419e-10 7.31174145e-12] [-2.02860583e-09 3.83085419e-10 7.31174145e-12] [ 3.83085419e-10 -7.31174145e-12 2.02860583e-09] [-3.83085419e-10 -7.31174145e-12 -2.02860583e-09] [-3.83085419e-10 7.31174145e-12 2.02860583e-09] [ 3.83085419e-10 7.31174145e-12 -2.02860583e-09] [-7.31174145e-12 2.02860583e-09 3.83085419e-10] [-7.31174145e-12 -2.02860583e-09 -3.83085419e-10] [ 7.31174145e-12 2.02860583e-09 -3.83085419e-10] [ 7.31174145e-12 -2.02860583e-09 3.83085419e-10] [ 3.83085419e-10 2.02860583e-09 -7.31174145e-12] [-3.83085419e-10 -2.02860583e-09 -7.31174145e-12] [-3.83085419e-10 2.02860583e-09 7.31174145e-12] [ 3.83085419e-10 -2.02860583e-09 7.31174145e-12] [-7.31174145e-12 3.83085419e-10 2.02860583e-09] [-7.31174145e-12 -3.83085419e-10 -2.02860583e-09] [ 7.31174145e-12 -3.83085419e-10 2.02860583e-09] [ 7.31174145e-12 3.83085419e-10 -2.02860583e-09] [ 2.02860583e-09 -7.31174145e-12 3.83085419e-10] [-2.02860583e-09 -7.31174145e-12 -3.83085419e-10] [ 2.02860583e-09 7.31174145e-12 -3.83085419e-10] [-2.02860583e-09 7.31174145e-12 3.83085419e-10] [ 2.02860583e-09 3.83085419e-10 -7.31174145e-12] [-2.02860583e-09 -3.83085419e-10 -7.31174145e-12] [ 2.02860583e-09 -3.83085419e-10 7.31174145e-12] [-2.02860583e-09 3.83085419e-10 7.31174145e-12] [ 3.83085419e-10 -7.31174145e-12 2.02860583e-09] [-3.83085419e-10 -7.31174145e-12 -2.02860583e-09] [-3.83085419e-10 7.31174145e-12 2.02860583e-09] [ 3.83085419e-10 7.31174145e-12 -2.02860583e-09] [-7.31174145e-12 2.02860583e-09 3.83085419e-10] [-7.31174145e-12 -2.02860583e-09 -3.83085419e-10] [ 7.31174145e-12 2.02860583e-09 -3.83085419e-10] [ 7.31174145e-12 -2.02860583e-09 3.83085419e-10]] stress = [ 1.54626751e-11 1.54626751e-11 1.54626751e-11 2.12994938e-30 -1.19214533e-61 2.74471248e-61] energy per atom = -2.0697075755781853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0