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 17:22:23 -434.379689 0.253054 BFGS: 1 17:22:23 -434.421166 0.208017 BFGS: 2 17:22:24 -434.482697 0.085428 BFGS: 3 17:22:24 -434.487929 0.081131 BFGS: 4 17:22:25 -434.500563 0.065880 BFGS: 5 17:22:25 -434.501920 0.064378 BFGS: 6 17:22:26 -434.505354 0.060405 BFGS: 7 17:22:27 -434.508433 0.055986 BFGS: 8 17:22:27 -434.511691 0.050182 BFGS: 9 17:22:28 -434.513986 0.045665 BFGS: 10 17:22:29 -434.516412 0.040717 BFGS: 11 17:22:30 -434.518795 0.035274 BFGS: 12 17:22:31 -434.520274 0.031172 BFGS: 13 17:22:31 -434.520754 0.029675 BFGS: 14 17:22:32 -434.520910 0.029195 BFGS: 15 17:22:33 -434.521067 0.028488 BFGS: 16 17:22:35 -434.521343 0.026775 BFGS: 17 17:22:36 -434.521786 0.023456 BFGS: 18 17:22:37 -434.522479 0.026307 BFGS: 19 17:22:37 -434.523369 0.026056 BFGS: 20 17:22:38 -434.524150 0.015663 BFGS: 21 17:22:39 -434.524515 0.008388 BFGS: 22 17:22:39 -434.524596 0.005648 BFGS: 23 17:22:39 -434.524608 0.003985 BFGS: 24 17:22:40 -434.524612 0.002566 BFGS: 25 17:22:40 -434.524614 0.001014 BFGS: 26 17:22:40 -434.524615 0.000240 BFGS: 27 17:22:41 -434.524615 0.000064 BFGS: 28 17:22:42 -434.524615 0.000009 BFGS: 29 17:22:43 -434.524615 0.000001 BFGS: 30 17:22:44 -434.524615 0.000000 BFGS: 31 17:22:44 -434.524615 0.000000 BFGS: 32 17:22:45 -434.524615 0.000000 Minimization converged after 32 steps. Maximum force component: 4.429322386298452e-10 eV/Angstrom Maximum stress component: 3.781691144552538e-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 = [[0.00000000e+00 0.00000000e+00 4.62688374e-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([[12.506911153012044, -3.129844379838015e-32, 6.206072730903159e-34], [-4.4051235791498795e-34, 12.506911153012044, -2.2149404742456703e-19], [-6.05526289170199e-34, -2.2149404742437337e-19, 12.506911153012044]]) forces = [[ 4.97579184e-66 1.82008328e-51 -1.02773055e-31] [-2.56932637e-32 -2.56932637e-32 -2.56932637e-32] [-3.95358644e-10 -3.95358644e-10 -3.95358644e-10] [ 3.95358644e-10 3.95358644e-10 -3.95358644e-10] [ 3.95358644e-10 -3.95358644e-10 3.95358644e-10] [-3.95358644e-10 3.95358644e-10 3.95358644e-10] [-3.95358644e-10 -3.95358644e-10 -3.95358644e-10] [ 3.95358644e-10 3.95358644e-10 -3.95358644e-10] [ 3.95358644e-10 -3.95358644e-10 3.95358644e-10] [-3.95358644e-10 3.95358644e-10 3.95358644e-10] [-1.80893184e-11 -1.80893184e-11 2.31655992e-10] [ 1.80893184e-11 1.80893184e-11 2.31655992e-10] [ 1.80893184e-11 -1.80893184e-11 -2.31655992e-10] [-1.80893184e-11 1.80893184e-11 -2.31655992e-10] [ 2.31655992e-10 -1.80893184e-11 -1.80893184e-11] [ 2.31655992e-10 1.80893184e-11 1.80893184e-11] [-2.31655992e-10 1.80893184e-11 -1.80893184e-11] [-2.31655992e-10 -1.80893184e-11 1.80893184e-11] [-1.80893184e-11 2.31655992e-10 -1.80893184e-11] [ 1.80893184e-11 2.31655992e-10 1.80893184e-11] [-1.80893184e-11 -2.31655992e-10 1.80893184e-11] [ 1.80893184e-11 -2.31655992e-10 -1.80893184e-11] [-1.80893184e-11 -1.80893184e-11 2.31655992e-10] [ 1.80893184e-11 1.80893184e-11 2.31655992e-10] [ 1.80893184e-11 -1.80893184e-11 -2.31655992e-10] [-1.80893184e-11 1.80893184e-11 -2.31655992e-10] [ 2.31655992e-10 -1.80893184e-11 -1.80893184e-11] [ 2.31655992e-10 1.80893184e-11 1.80893184e-11] [-2.31655992e-10 1.80893184e-11 -1.80893184e-11] [-2.31655992e-10 -1.80893184e-11 1.80893184e-11] [-1.80893184e-11 2.31655992e-10 -1.80893184e-11] [ 1.80893184e-11 2.31655992e-10 1.80893184e-11] [-1.80893184e-11 -2.31655992e-10 1.80893184e-11] [ 1.80893184e-11 -2.31655992e-10 -1.80893184e-11] [ 2.18109606e-10 -4.42932239e-10 -2.38835877e-10] [-2.18109606e-10 4.42932239e-10 -2.38835877e-10] [-2.18109606e-10 -4.42932239e-10 2.38835877e-10] [ 2.18109606e-10 4.42932239e-10 2.38835877e-10] [-2.38835877e-10 2.18109606e-10 -4.42932239e-10] [-2.38835877e-10 -2.18109606e-10 4.42932239e-10] [ 2.38835877e-10 -2.18109606e-10 -4.42932239e-10] [ 2.38835877e-10 2.18109606e-10 4.42932239e-10] [-4.42932239e-10 -2.38835877e-10 2.18109606e-10] [ 4.42932239e-10 -2.38835877e-10 -2.18109606e-10] [-4.42932239e-10 2.38835877e-10 -2.18109606e-10] [ 4.42932239e-10 2.38835877e-10 2.18109606e-10] [-4.42932239e-10 2.18109606e-10 -2.38835877e-10] [ 4.42932239e-10 -2.18109606e-10 -2.38835877e-10] [-4.42932239e-10 -2.18109606e-10 2.38835877e-10] [ 4.42932239e-10 2.18109606e-10 2.38835877e-10] [ 2.18109606e-10 -2.38835877e-10 -4.42932239e-10] [-2.18109606e-10 -2.38835877e-10 4.42932239e-10] [-2.18109606e-10 2.38835877e-10 -4.42932239e-10] [ 2.18109606e-10 2.38835877e-10 4.42932239e-10] [-2.38835877e-10 -4.42932239e-10 2.18109606e-10] [-2.38835877e-10 4.42932239e-10 -2.18109606e-10] [ 2.38835877e-10 -4.42932239e-10 -2.18109606e-10] [ 2.38835877e-10 4.42932239e-10 2.18109606e-10] [ 2.18109606e-10 -4.42932239e-10 -2.38835877e-10] [-2.18109606e-10 4.42932239e-10 -2.38835877e-10] [-2.18109606e-10 -4.42932239e-10 2.38835877e-10] [ 2.18109606e-10 4.42932239e-10 2.38835877e-10] [-2.38835877e-10 2.18109606e-10 -4.42932239e-10] [-2.38835877e-10 -2.18109606e-10 4.42932239e-10] [ 2.38835877e-10 -2.18109606e-10 -4.42932239e-10] [ 2.38835877e-10 2.18109606e-10 4.42932239e-10] [-4.42932239e-10 -2.38835877e-10 2.18109606e-10] [ 4.42932239e-10 -2.38835877e-10 -2.18109606e-10] [-4.42932239e-10 2.38835877e-10 -2.18109606e-10] [ 4.42932239e-10 2.38835877e-10 2.18109606e-10] [-4.42932239e-10 2.18109606e-10 -2.38835877e-10] [ 4.42932239e-10 -2.18109606e-10 -2.38835877e-10] [-4.42932239e-10 -2.18109606e-10 2.38835877e-10] [ 4.42932239e-10 2.18109606e-10 2.38835877e-10] [ 2.18109606e-10 -2.38835877e-10 -4.42932239e-10] [-2.18109606e-10 -2.38835877e-10 4.42932239e-10] [-2.18109606e-10 2.38835877e-10 -4.42932239e-10] [ 2.18109606e-10 2.38835877e-10 4.42932239e-10] [-2.38835877e-10 -4.42932239e-10 2.18109606e-10] [-2.38835877e-10 4.42932239e-10 -2.18109606e-10] [ 2.38835877e-10 -4.42932239e-10 -2.18109606e-10] [ 2.38835877e-10 4.42932239e-10 2.18109606e-10]] stress = [-3.78169114e-12 -3.78169114e-12 -3.78169114e-12 -1.19741423e-32 3.15195727e-34 -9.53190848e-54] energy per atom = -2.1358358235138826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0