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: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_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 18:17:19 -352.902867 0.4895 BFGS: 1 18:17:20 -352.922055 0.4885 BFGS: 2 18:17:21 -353.017698 0.4802 BFGS: 3 18:17:21 -353.075261 0.4694 BFGS: 4 18:17:21 -353.122333 0.4571 BFGS: 5 18:17:22 -353.169952 0.4440 BFGS: 6 18:17:22 -353.220230 0.4299 BFGS: 7 18:17:22 -353.272819 0.4146 BFGS: 8 18:17:23 -353.326867 0.3994 BFGS: 9 18:17:23 -353.381493 0.3830 BFGS: 10 18:17:23 -353.436015 0.3662 BFGS: 11 18:17:24 -353.489857 0.3493 BFGS: 12 18:17:24 -353.542552 0.3323 BFGS: 13 18:17:25 -353.593736 0.3145 BFGS: 14 18:17:25 -353.643233 0.2964 BFGS: 15 18:17:25 -353.690859 0.2783 BFGS: 16 18:17:25 -353.736454 0.2644 BFGS: 17 18:17:26 -353.779872 0.2518 BFGS: 18 18:17:26 -353.821073 0.2374 BFGS: 19 18:17:26 -353.860009 0.2212 BFGS: 20 18:17:26 -353.896641 0.2032 BFGS: 21 18:17:26 -353.930871 0.1935 BFGS: 22 18:17:27 -353.962601 0.1954 BFGS: 23 18:17:27 -353.991785 0.1943 BFGS: 24 18:17:27 -354.018326 0.1890 BFGS: 25 18:17:27 -354.042092 0.1792 BFGS: 26 18:17:28 -354.062931 0.1639 BFGS: 27 18:17:28 -354.080701 0.1417 BFGS: 28 18:17:28 -354.095237 0.1085 BFGS: 29 18:17:29 -354.106416 0.0649 BFGS: 30 18:17:29 -354.112186 0.0531 BFGS: 31 18:17:30 -354.121960 0.0406 BFGS: 32 18:17:30 -354.125474 0.0522 BFGS: 33 18:17:30 -354.127679 0.0465 BFGS: 34 18:17:30 -354.130588 0.0513 BFGS: 35 18:17:31 -354.136181 0.0499 BFGS: 36 18:17:31 -354.142546 0.0358 BFGS: 37 18:17:31 -354.146790 0.0382 BFGS: 38 18:17:31 -354.147928 0.0270 BFGS: 39 18:17:31 -354.148173 0.0160 BFGS: 40 18:17:32 -354.148297 0.0069 BFGS: 41 18:17:32 -354.148352 0.0023 BFGS: 42 18:17:32 -354.148366 0.0017 BFGS: 43 18:17:32 -354.148368 0.0009 BFGS: 44 18:17:33 -354.148369 0.0005 BFGS: 45 18:17:33 -354.148369 0.0002 BFGS: 46 18:17:33 -354.148369 0.0000 BFGS: 47 18:17:33 -354.148369 0.0000 BFGS: 48 18:17:33 -354.148369 0.0000 BFGS: 49 18:17:34 -354.148369 0.0000 BFGS: 50 18:17:34 -354.148369 0.0000 BFGS: 51 18:17:34 -354.148369 0.0000 BFGS: 52 18:17:34 -354.148369 0.0000 BFGS: 53 18:17:34 -354.148369 0.0000 BFGS: 54 18:17:34 -354.148369 0.0000 Minimization converged after 54 steps. Maximum force component: 8.915625538920759e-09 eV/Angstrom Maximum stress component: 3.87222897154811e-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 = [[7.69709828e-34 7.70371978e-34 7.70371978e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.09292222e-01 1.09292222e-01 1.09292222e-01] [8.90707778e-01 8.90707778e-01 1.09292222e-01] [8.90707778e-01 1.09292222e-01 8.90707778e-01] [1.09292222e-01 8.90707778e-01 8.90707778e-01] [6.09292222e-01 6.09292222e-01 6.09292222e-01] [3.90707778e-01 3.90707778e-01 6.09292222e-01] [3.90707778e-01 6.09292222e-01 3.90707778e-01] [6.09292222e-01 3.90707778e-01 3.90707778e-01] [6.70067216e-02 6.70067216e-02 2.92160249e-01] [9.32993278e-01 9.32993278e-01 2.92160249e-01] [9.32993278e-01 6.70067216e-02 7.07839751e-01] [6.70067216e-02 9.32993278e-01 7.07839751e-01] [2.92160249e-01 6.70067216e-02 6.70067216e-02] [2.92160249e-01 9.32993278e-01 9.32993278e-01] [7.07839751e-01 9.32993278e-01 6.70067216e-02] [7.07839751e-01 6.70067216e-02 9.32993278e-01] [6.70067216e-02 2.92160249e-01 6.70067216e-02] [9.32993278e-01 2.92160249e-01 9.32993278e-01] [6.70067216e-02 7.07839751e-01 9.32993278e-01] [9.32993278e-01 7.07839751e-01 6.70067216e-02] [5.67006722e-01 5.67006722e-01 7.92160249e-01] [4.32993278e-01 4.32993278e-01 7.92160249e-01] [4.32993278e-01 5.67006722e-01 2.07839751e-01] [5.67006722e-01 4.32993278e-01 2.07839751e-01] [7.92160249e-01 5.67006722e-01 5.67006722e-01] [7.92160249e-01 4.32993278e-01 4.32993278e-01] [2.07839751e-01 4.32993278e-01 5.67006722e-01] [2.07839751e-01 5.67006722e-01 4.32993278e-01] [5.67006722e-01 7.92160249e-01 5.67006722e-01] [4.32993278e-01 7.92160249e-01 4.32993278e-01] [5.67006722e-01 2.07839751e-01 4.32993278e-01] [4.32993278e-01 2.07839751e-01 5.67006722e-01] [5.17522749e-01 8.67618004e-01 7.34645018e-01] [4.82477251e-01 1.32381996e-01 7.34645018e-01] [4.82477251e-01 8.67618004e-01 2.65354982e-01] [5.17522749e-01 1.32381996e-01 2.65354982e-01] [7.34645018e-01 5.17522749e-01 8.67618004e-01] [7.34645018e-01 4.82477251e-01 1.32381996e-01] [2.65354982e-01 4.82477251e-01 8.67618004e-01] [2.65354982e-01 5.17522749e-01 1.32381996e-01] [8.67618004e-01 7.34645018e-01 5.17522749e-01] [1.32381996e-01 7.34645018e-01 4.82477251e-01] [8.67618004e-01 2.65354982e-01 4.82477251e-01] [1.32381996e-01 2.65354982e-01 5.17522749e-01] [8.67618004e-01 5.17522749e-01 7.34645018e-01] [1.32381996e-01 4.82477251e-01 7.34645018e-01] [8.67618004e-01 4.82477251e-01 2.65354982e-01] [1.32381996e-01 5.17522749e-01 2.65354982e-01] [5.17522749e-01 7.34645018e-01 8.67618004e-01] [4.82477251e-01 7.34645018e-01 1.32381996e-01] [4.82477251e-01 2.65354982e-01 8.67618004e-01] [5.17522749e-01 2.65354982e-01 1.32381996e-01] [7.34645018e-01 8.67618004e-01 5.17522749e-01] [7.34645018e-01 1.32381996e-01 4.82477251e-01] [2.65354982e-01 8.67618004e-01 4.82477251e-01] [2.65354982e-01 1.32381996e-01 5.17522749e-01] [1.75227490e-02 3.67618004e-01 2.34645018e-01] [9.82477251e-01 6.32381996e-01 2.34645018e-01] [9.82477251e-01 3.67618004e-01 7.65354982e-01] [1.75227490e-02 6.32381996e-01 7.65354982e-01] [2.34645018e-01 1.75227490e-02 3.67618004e-01] [2.34645018e-01 9.82477251e-01 6.32381996e-01] [7.65354982e-01 9.82477251e-01 3.67618004e-01] [7.65354982e-01 1.75227490e-02 6.32381996e-01] [3.67618004e-01 2.34645018e-01 1.75227490e-02] [6.32381996e-01 2.34645018e-01 9.82477251e-01] [3.67618004e-01 7.65354982e-01 9.82477251e-01] [6.32381996e-01 7.65354982e-01 1.75227490e-02] [3.67618004e-01 1.75227490e-02 2.34645018e-01] [6.32381996e-01 9.82477251e-01 2.34645018e-01] [3.67618004e-01 9.82477251e-01 7.65354982e-01] [6.32381996e-01 1.75227490e-02 7.65354982e-01] [1.75227490e-02 2.34645018e-01 3.67618004e-01] [9.82477251e-01 2.34645018e-01 6.32381996e-01] [9.82477251e-01 7.65354982e-01 3.67618004e-01] [1.75227490e-02 7.65354982e-01 6.32381996e-01] [2.34645018e-01 3.67618004e-01 1.75227490e-02] [2.34645018e-01 6.32381996e-01 9.82477251e-01] [7.65354982e-01 3.67618004e-01 9.82477251e-01] [7.65354982e-01 6.32381996e-01 1.75227490e-02]] cellpar = Cell([[12.268320004280449, 1.324444777670856e-32, -8.722796533834604e-33], [-7.131273066979922e-32, 12.268320004280449, 1.7089948364280722e-18], [4.4761952860242865e-33, 1.7089948364282432e-18, 12.268320004280449]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.68974512e-10 1.68974512e-10 1.68974512e-10] [-1.68974512e-10 -1.68974512e-10 1.68974512e-10] [-1.68974512e-10 1.68974512e-10 -1.68974512e-10] [ 1.68974512e-10 -1.68974512e-10 -1.68974512e-10] [ 1.68974512e-10 1.68974512e-10 1.68974512e-10] [-1.68974512e-10 -1.68974512e-10 1.68974512e-10] [-1.68974512e-10 1.68974512e-10 -1.68974512e-10] [ 1.68974512e-10 -1.68974512e-10 -1.68974512e-10] [-1.24495678e-09 -1.24495678e-09 -3.76897253e-09] [ 1.24495678e-09 1.24495678e-09 -3.76897253e-09] [ 1.24495678e-09 -1.24495678e-09 3.76897253e-09] [-1.24495678e-09 1.24495678e-09 3.76897253e-09] [-3.76897253e-09 -1.24495678e-09 -1.24495678e-09] [-3.76897253e-09 1.24495678e-09 1.24495678e-09] [ 3.76897253e-09 1.24495678e-09 -1.24495678e-09] [ 3.76897253e-09 -1.24495678e-09 1.24495678e-09] [-1.24495678e-09 -3.76897253e-09 -1.24495678e-09] [ 1.24495678e-09 -3.76897253e-09 1.24495678e-09] [-1.24495678e-09 3.76897253e-09 1.24495678e-09] [ 1.24495678e-09 3.76897253e-09 -1.24495678e-09] [-1.24495678e-09 -1.24495678e-09 -3.76897253e-09] [ 1.24495678e-09 1.24495678e-09 -3.76897253e-09] [ 1.24495678e-09 -1.24495678e-09 3.76897253e-09] [-1.24495678e-09 1.24495678e-09 3.76897253e-09] [-3.76897253e-09 -1.24495678e-09 -1.24495678e-09] [-3.76897253e-09 1.24495678e-09 1.24495678e-09] [ 3.76897253e-09 1.24495678e-09 -1.24495678e-09] [ 3.76897253e-09 -1.24495678e-09 1.24495678e-09] [-1.24495678e-09 -3.76897253e-09 -1.24495678e-09] [ 1.24495678e-09 -3.76897253e-09 1.24495678e-09] [-1.24495678e-09 3.76897253e-09 1.24495678e-09] [ 1.24495678e-09 3.76897253e-09 -1.24495678e-09] [-8.50940782e-10 8.91562554e-09 1.42733033e-10] [ 8.50940782e-10 -8.91562554e-09 1.42733033e-10] [ 8.50940782e-10 8.91562554e-09 -1.42733033e-10] [-8.50940782e-10 -8.91562554e-09 -1.42733033e-10] [ 1.42733033e-10 -8.50940782e-10 8.91562554e-09] [ 1.42733033e-10 8.50940782e-10 -8.91562554e-09] [-1.42733033e-10 8.50940782e-10 8.91562554e-09] [-1.42733033e-10 -8.50940782e-10 -8.91562554e-09] [ 8.91562554e-09 1.42733033e-10 -8.50940782e-10] [-8.91562554e-09 1.42733033e-10 8.50940782e-10] [ 8.91562554e-09 -1.42733033e-10 8.50940782e-10] [-8.91562554e-09 -1.42733033e-10 -8.50940782e-10] [ 8.91562554e-09 -8.50940782e-10 1.42733033e-10] [-8.91562554e-09 8.50940782e-10 1.42733033e-10] [ 8.91562554e-09 8.50940782e-10 -1.42733033e-10] [-8.91562554e-09 -8.50940782e-10 -1.42733033e-10] [-8.50940782e-10 1.42733033e-10 8.91562554e-09] [ 8.50940782e-10 1.42733033e-10 -8.91562554e-09] [ 8.50940782e-10 -1.42733033e-10 8.91562554e-09] [-8.50940782e-10 -1.42733033e-10 -8.91562554e-09] [ 1.42733033e-10 8.91562554e-09 -8.50940782e-10] [ 1.42733033e-10 -8.91562554e-09 8.50940782e-10] [-1.42733033e-10 8.91562554e-09 8.50940782e-10] [-1.42733033e-10 -8.91562554e-09 -8.50940782e-10] [-8.50940782e-10 8.91562554e-09 1.42733033e-10] [ 8.50940782e-10 -8.91562554e-09 1.42733033e-10] [ 8.50940782e-10 8.91562554e-09 -1.42733033e-10] [-8.50940782e-10 -8.91562554e-09 -1.42733033e-10] [ 1.42733033e-10 -8.50940782e-10 8.91562554e-09] [ 1.42733033e-10 8.50940782e-10 -8.91562554e-09] [-1.42733033e-10 8.50940782e-10 8.91562554e-09] [-1.42733033e-10 -8.50940782e-10 -8.91562554e-09] [ 8.91562554e-09 1.42733033e-10 -8.50940782e-10] [-8.91562554e-09 1.42733033e-10 8.50940782e-10] [ 8.91562554e-09 -1.42733033e-10 8.50940782e-10] [-8.91562554e-09 -1.42733033e-10 -8.50940782e-10] [ 8.91562554e-09 -8.50940782e-10 1.42733033e-10] [-8.91562554e-09 8.50940782e-10 1.42733033e-10] [ 8.91562554e-09 8.50940782e-10 -1.42733033e-10] [-8.91562554e-09 -8.50940782e-10 -1.42733033e-10] [-8.50940782e-10 1.42733033e-10 8.91562554e-09] [ 8.50940782e-10 1.42733033e-10 -8.91562554e-09] [ 8.50940782e-10 -1.42733033e-10 8.91562554e-09] [-8.50940782e-10 -1.42733033e-10 -8.91562554e-09] [ 1.42733033e-10 8.91562554e-09 -8.50940782e-10] [ 1.42733033e-10 -8.91562554e-09 8.50940782e-10] [-1.42733033e-10 8.91562554e-09 8.50940782e-10] [-1.42733033e-10 -8.91562554e-09 -8.50940782e-10]] stress = [-3.87222897e-11 -3.87222897e-11 -3.87222897e-11 1.19611724e-27 -4.36766174e-34 1.13679767e-50] energy per atom = -4.318882550543704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0