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_2019_Si__MO_869330304805_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 16:30:40 -434.379689 0.253054 BFGS: 1 16:30:40 -434.421166 0.208017 BFGS: 2 16:30:40 -434.482697 0.085428 BFGS: 3 16:30:40 -434.487929 0.081131 BFGS: 4 16:30:40 -434.500563 0.065880 BFGS: 5 16:30:40 -434.501920 0.064378 BFGS: 6 16:30:40 -434.505354 0.060405 BFGS: 7 16:30:41 -434.508433 0.055986 BFGS: 8 16:30:41 -434.511691 0.050182 BFGS: 9 16:30:41 -434.513986 0.045665 BFGS: 10 16:30:41 -434.516412 0.040717 BFGS: 11 16:30:41 -434.518795 0.035274 BFGS: 12 16:30:41 -434.520274 0.031172 BFGS: 13 16:30:41 -434.520754 0.029675 BFGS: 14 16:30:42 -434.520910 0.029195 BFGS: 15 16:30:42 -434.521067 0.028488 BFGS: 16 16:30:42 -434.521343 0.026775 BFGS: 17 16:30:43 -434.521786 0.023456 BFGS: 18 16:30:43 -434.522479 0.026307 BFGS: 19 16:30:43 -434.523369 0.026056 BFGS: 20 16:30:43 -434.524150 0.015663 BFGS: 21 16:30:43 -434.524515 0.008388 BFGS: 22 16:30:43 -434.524596 0.005648 BFGS: 23 16:30:43 -434.524608 0.003985 BFGS: 24 16:30:44 -434.524612 0.002566 BFGS: 25 16:30:44 -434.524614 0.001014 BFGS: 26 16:30:44 -434.524615 0.000240 BFGS: 27 16:30:45 -434.524615 0.000064 BFGS: 28 16:30:45 -434.524615 0.000009 BFGS: 29 16:30:45 -434.524615 0.000001 BFGS: 30 16:30:45 -434.524615 0.000000 BFGS: 31 16:30:45 -434.524615 0.000000 BFGS: 32 16:30:45 -434.524615 0.000000 Minimization converged after 32 steps. Maximum force component: 4.428982456391313e-10 eV/Angstrom Maximum stress component: 3.781939327887461e-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', '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 = [[1.14734250e-37 0.00000000e+00 5.85364997e-71] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.09521896e-01 1.09521896e-01 1.09521896e-01] [8.90478104e-01 8.90478104e-01 1.09521896e-01] [8.90478104e-01 1.09521896e-01 8.90478104e-01] [1.09521896e-01 8.90478104e-01 8.90478104e-01] [6.09521896e-01 6.09521896e-01 6.09521896e-01] [3.90478104e-01 3.90478104e-01 6.09521896e-01] [3.90478104e-01 6.09521896e-01 3.90478104e-01] [6.09521896e-01 3.90478104e-01 3.90478104e-01] [6.74182455e-02 6.74182455e-02 2.92800924e-01] [9.32581755e-01 9.32581755e-01 2.92800924e-01] [9.32581755e-01 6.74182455e-02 7.07199076e-01] [6.74182455e-02 9.32581755e-01 7.07199076e-01] [2.92800924e-01 6.74182455e-02 6.74182455e-02] [2.92800924e-01 9.32581755e-01 9.32581755e-01] [7.07199076e-01 9.32581755e-01 6.74182455e-02] [7.07199076e-01 6.74182455e-02 9.32581755e-01] [6.74182455e-02 2.92800924e-01 6.74182455e-02] [9.32581755e-01 2.92800924e-01 9.32581755e-01] [6.74182455e-02 7.07199076e-01 9.32581755e-01] [9.32581755e-01 7.07199076e-01 6.74182455e-02] [5.67418245e-01 5.67418245e-01 7.92800924e-01] [4.32581755e-01 4.32581755e-01 7.92800924e-01] [4.32581755e-01 5.67418245e-01 2.07199076e-01] [5.67418245e-01 4.32581755e-01 2.07199076e-01] [7.92800924e-01 5.67418245e-01 5.67418245e-01] [7.92800924e-01 4.32581755e-01 4.32581755e-01] [2.07199076e-01 4.32581755e-01 5.67418245e-01] [2.07199076e-01 5.67418245e-01 4.32581755e-01] [5.67418245e-01 7.92800924e-01 5.67418245e-01] [4.32581755e-01 7.92800924e-01 4.32581755e-01] [5.67418245e-01 2.07199076e-01 4.32581755e-01] [4.32581755e-01 2.07199076e-01 5.67418245e-01] [5.21420473e-01 8.68143703e-01 7.36108232e-01] [4.78579527e-01 1.31856297e-01 7.36108232e-01] [4.78579527e-01 8.68143703e-01 2.63891768e-01] [5.21420473e-01 1.31856297e-01 2.63891768e-01] [7.36108232e-01 5.21420473e-01 8.68143703e-01] [7.36108232e-01 4.78579527e-01 1.31856297e-01] [2.63891768e-01 4.78579527e-01 8.68143703e-01] [2.63891768e-01 5.21420473e-01 1.31856297e-01] [8.68143703e-01 7.36108232e-01 5.21420473e-01] [1.31856297e-01 7.36108232e-01 4.78579527e-01] [8.68143703e-01 2.63891768e-01 4.78579527e-01] [1.31856297e-01 2.63891768e-01 5.21420473e-01] [8.68143703e-01 5.21420473e-01 7.36108232e-01] [1.31856297e-01 4.78579527e-01 7.36108232e-01] [8.68143703e-01 4.78579527e-01 2.63891768e-01] [1.31856297e-01 5.21420473e-01 2.63891768e-01] [5.21420473e-01 7.36108232e-01 8.68143703e-01] [4.78579527e-01 7.36108232e-01 1.31856297e-01] [4.78579527e-01 2.63891768e-01 8.68143703e-01] [5.21420473e-01 2.63891768e-01 1.31856297e-01] [7.36108232e-01 8.68143703e-01 5.21420473e-01] [7.36108232e-01 1.31856297e-01 4.78579527e-01] [2.63891768e-01 8.68143703e-01 4.78579527e-01] [2.63891768e-01 1.31856297e-01 5.21420473e-01] [2.14204727e-02 3.68143703e-01 2.36108232e-01] [9.78579527e-01 6.31856297e-01 2.36108232e-01] [9.78579527e-01 3.68143703e-01 7.63891768e-01] [2.14204727e-02 6.31856297e-01 7.63891768e-01] [2.36108232e-01 2.14204727e-02 3.68143703e-01] [2.36108232e-01 9.78579527e-01 6.31856297e-01] [7.63891768e-01 9.78579527e-01 3.68143703e-01] [7.63891768e-01 2.14204727e-02 6.31856297e-01] [3.68143703e-01 2.36108232e-01 2.14204727e-02] [6.31856297e-01 2.36108232e-01 9.78579527e-01] [3.68143703e-01 7.63891768e-01 9.78579527e-01] [6.31856297e-01 7.63891768e-01 2.14204727e-02] [3.68143703e-01 2.14204727e-02 2.36108232e-01] [6.31856297e-01 9.78579527e-01 2.36108232e-01] [3.68143703e-01 9.78579527e-01 7.63891768e-01] [6.31856297e-01 2.14204727e-02 7.63891768e-01] [2.14204727e-02 2.36108232e-01 3.68143703e-01] [9.78579527e-01 2.36108232e-01 6.31856297e-01] [9.78579527e-01 7.63891768e-01 3.68143703e-01] [2.14204727e-02 7.63891768e-01 6.31856297e-01] [2.36108232e-01 3.68143703e-01 2.14204727e-02] [2.36108232e-01 6.31856297e-01 9.78579527e-01] [7.63891768e-01 3.68143703e-01 9.78579527e-01] [7.63891768e-01 6.31856297e-01 2.14204727e-02]] cellpar = Cell([[12.506911153012043, 4.7663255030928085e-32, -8.793344691895643e-33], [-1.967904244469605e-32, 12.506911153012043, 4.636837961556448e-19], [-3.0422116560406486e-32, 4.636837961558604e-19, 12.506911153012043]]) forces = [[ 1.02773055e-31 1.02773055e-31 1.02773055e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.95339265e-10 -3.95339265e-10 -3.95339265e-10] [ 3.95339265e-10 3.95339265e-10 -3.95339265e-10] [ 3.95339265e-10 -3.95339265e-10 3.95339265e-10] [-3.95339265e-10 3.95339265e-10 3.95339265e-10] [-3.95339265e-10 -3.95339265e-10 -3.95339265e-10] [ 3.95339265e-10 3.95339265e-10 -3.95339265e-10] [ 3.95339265e-10 -3.95339265e-10 3.95339265e-10] [-3.95339265e-10 3.95339265e-10 3.95339265e-10] [-1.80999744e-11 -1.80999744e-11 2.31643602e-10] [ 1.80999744e-11 1.80999744e-11 2.31643602e-10] [ 1.80999744e-11 -1.80999744e-11 -2.31643602e-10] [-1.80999744e-11 1.80999744e-11 -2.31643602e-10] [ 2.31643602e-10 -1.80999744e-11 -1.80999744e-11] [ 2.31643602e-10 1.80999744e-11 1.80999744e-11] [-2.31643602e-10 1.80999744e-11 -1.80999744e-11] [-2.31643602e-10 -1.80999744e-11 1.80999744e-11] [-1.80999744e-11 2.31643602e-10 -1.80999744e-11] [ 1.80999744e-11 2.31643602e-10 1.80999744e-11] [-1.80999744e-11 -2.31643602e-10 1.80999744e-11] [ 1.80999744e-11 -2.31643602e-10 -1.80999744e-11] [-1.80999744e-11 -1.80999744e-11 2.31643602e-10] [ 1.80999744e-11 1.80999744e-11 2.31643602e-10] [ 1.80999744e-11 -1.80999744e-11 -2.31643602e-10] [-1.80999744e-11 1.80999744e-11 -2.31643602e-10] [ 2.31643602e-10 -1.80999744e-11 -1.80999744e-11] [ 2.31643602e-10 1.80999744e-11 1.80999744e-11] [-2.31643602e-10 1.80999744e-11 -1.80999744e-11] [-2.31643602e-10 -1.80999744e-11 1.80999744e-11] [-1.80999744e-11 2.31643602e-10 -1.80999744e-11] [ 1.80999744e-11 2.31643602e-10 1.80999744e-11] [-1.80999744e-11 -2.31643602e-10 1.80999744e-11] [ 1.80999744e-11 -2.31643602e-10 -1.80999744e-11] [ 2.18102720e-10 -4.42898246e-10 -2.38833188e-10] [-2.18102720e-10 4.42898246e-10 -2.38833188e-10] [-2.18102720e-10 -4.42898246e-10 2.38833188e-10] [ 2.18102720e-10 4.42898246e-10 2.38833188e-10] [-2.38833188e-10 2.18102720e-10 -4.42898246e-10] [-2.38833188e-10 -2.18102720e-10 4.42898246e-10] [ 2.38833188e-10 -2.18102720e-10 -4.42898246e-10] [ 2.38833188e-10 2.18102720e-10 4.42898246e-10] [-4.42898246e-10 -2.38833188e-10 2.18102720e-10] [ 4.42898246e-10 -2.38833188e-10 -2.18102720e-10] [-4.42898246e-10 2.38833188e-10 -2.18102720e-10] [ 4.42898246e-10 2.38833188e-10 2.18102720e-10] [-4.42898246e-10 2.18102720e-10 -2.38833188e-10] [ 4.42898246e-10 -2.18102720e-10 -2.38833188e-10] [-4.42898246e-10 -2.18102720e-10 2.38833188e-10] [ 4.42898246e-10 2.18102720e-10 2.38833188e-10] [ 2.18102720e-10 -2.38833188e-10 -4.42898246e-10] [-2.18102720e-10 -2.38833188e-10 4.42898246e-10] [-2.18102720e-10 2.38833188e-10 -4.42898246e-10] [ 2.18102720e-10 2.38833188e-10 4.42898246e-10] [-2.38833188e-10 -4.42898246e-10 2.18102720e-10] [-2.38833188e-10 4.42898246e-10 -2.18102720e-10] [ 2.38833188e-10 -4.42898246e-10 -2.18102720e-10] [ 2.38833188e-10 4.42898246e-10 2.18102720e-10] [ 2.18102720e-10 -4.42898246e-10 -2.38833188e-10] [-2.18102720e-10 4.42898246e-10 -2.38833188e-10] [-2.18102720e-10 -4.42898246e-10 2.38833188e-10] [ 2.18102720e-10 4.42898246e-10 2.38833188e-10] [-2.38833188e-10 2.18102720e-10 -4.42898246e-10] [-2.38833188e-10 -2.18102720e-10 4.42898246e-10] [ 2.38833188e-10 -2.18102720e-10 -4.42898246e-10] [ 2.38833188e-10 2.18102720e-10 4.42898246e-10] [-4.42898246e-10 -2.38833188e-10 2.18102720e-10] [ 4.42898246e-10 -2.38833188e-10 -2.18102720e-10] [-4.42898246e-10 2.38833188e-10 -2.18102720e-10] [ 4.42898246e-10 2.38833188e-10 2.18102720e-10] [-4.42898246e-10 2.18102720e-10 -2.38833188e-10] [ 4.42898246e-10 -2.18102720e-10 -2.38833188e-10] [-4.42898246e-10 -2.18102720e-10 2.38833188e-10] [ 4.42898246e-10 2.18102720e-10 2.38833188e-10] [ 2.18102720e-10 -2.38833188e-10 -4.42898246e-10] [-2.18102720e-10 -2.38833188e-10 4.42898246e-10] [-2.18102720e-10 2.38833188e-10 -4.42898246e-10] [ 2.18102720e-10 2.38833188e-10 4.42898246e-10] [-2.38833188e-10 -4.42898246e-10 2.18102720e-10] [-2.38833188e-10 4.42898246e-10 -2.18102720e-10] [ 2.38833188e-10 -4.42898246e-10 -2.18102720e-10] [ 2.38833188e-10 4.42898246e-10 2.18102720e-10]] stress = [-3.78193933e-12 -3.78193933e-12 -3.78193933e-12 3.86161525e-28 -1.05065242e-34 9.66783179e-51] energy per atom = -2.1358358235138843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0