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 16:30:25 -352.902867 0.489478 BFGS: 1 16:30:25 -352.922055 0.488538 BFGS: 2 16:30:25 -353.017698 0.480154 BFGS: 3 16:30:25 -353.075261 0.469362 BFGS: 4 16:30:26 -353.122333 0.457066 BFGS: 5 16:30:26 -353.169952 0.444010 BFGS: 6 16:30:26 -353.220230 0.429925 BFGS: 7 16:30:26 -353.272819 0.414598 BFGS: 8 16:30:26 -353.326867 0.399414 BFGS: 9 16:30:27 -353.381493 0.382991 BFGS: 10 16:30:27 -353.436015 0.366206 BFGS: 11 16:30:27 -353.489857 0.349340 BFGS: 12 16:30:28 -353.542552 0.332283 BFGS: 13 16:30:28 -353.593736 0.314475 BFGS: 14 16:30:28 -353.643233 0.296412 BFGS: 15 16:30:29 -353.690859 0.278252 BFGS: 16 16:30:29 -353.736454 0.264353 BFGS: 17 16:30:30 -353.779872 0.251773 BFGS: 18 16:30:30 -353.821073 0.237416 BFGS: 19 16:30:30 -353.860009 0.221202 BFGS: 20 16:30:30 -353.896641 0.203192 BFGS: 21 16:30:31 -353.930871 0.193474 BFGS: 22 16:30:31 -353.962601 0.195421 BFGS: 23 16:30:32 -353.991785 0.194276 BFGS: 24 16:30:33 -354.018326 0.189042 BFGS: 25 16:30:34 -354.042092 0.179233 BFGS: 26 16:30:34 -354.062931 0.163949 BFGS: 27 16:30:35 -354.080701 0.141697 BFGS: 28 16:30:35 -354.095237 0.108523 BFGS: 29 16:30:35 -354.106416 0.064857 BFGS: 30 16:30:35 -354.112186 0.053072 BFGS: 31 16:30:36 -354.121960 0.040633 BFGS: 32 16:30:36 -354.125474 0.052207 BFGS: 33 16:30:36 -354.127679 0.046548 BFGS: 34 16:30:36 -354.130588 0.051287 BFGS: 35 16:30:37 -354.136181 0.049853 BFGS: 36 16:30:37 -354.142546 0.035825 BFGS: 37 16:30:37 -354.146790 0.038156 BFGS: 38 16:30:37 -354.147928 0.027019 BFGS: 39 16:30:37 -354.148173 0.016047 BFGS: 40 16:30:37 -354.148297 0.006870 BFGS: 41 16:30:37 -354.148352 0.002297 BFGS: 42 16:30:37 -354.148366 0.001663 BFGS: 43 16:30:38 -354.148368 0.000895 BFGS: 44 16:30:38 -354.148369 0.000451 BFGS: 45 16:30:39 -354.148369 0.000175 BFGS: 46 16:30:39 -354.148369 0.000043 BFGS: 47 16:30:39 -354.148369 0.000029 BFGS: 48 16:30:39 -354.148369 0.000012 BFGS: 49 16:30:39 -354.148369 0.000003 BFGS: 50 16:30:39 -354.148369 0.000000 BFGS: 51 16:30:39 -354.148369 0.000000 BFGS: 52 16:30:39 -354.148369 0.000000 BFGS: 53 16:30:40 -354.148369 0.000000 BFGS: 54 16:30:40 -354.148369 0.000000 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