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: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== 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 18:17:11 -361.446785 0.4920 BFGS: 1 18:17:11 -361.534727 0.3468 BFGS: 2 18:17:11 -361.620241 0.2739 BFGS: 3 18:17:11 -361.640628 0.2711 BFGS: 4 18:17:11 -361.678286 0.2605 BFGS: 5 18:17:11 -361.687116 0.2548 BFGS: 6 18:17:11 -361.695545 0.2474 BFGS: 7 18:17:11 -361.709957 0.2333 BFGS: 8 18:17:11 -361.734287 0.3106 BFGS: 9 18:17:12 -361.759221 0.3550 BFGS: 10 18:17:12 -361.784653 0.3622 BFGS: 11 18:17:12 -361.809424 0.3427 BFGS: 12 18:17:12 -361.832228 0.3029 BFGS: 13 18:17:13 -361.851866 0.2476 BFGS: 14 18:17:13 -361.867362 0.1798 BFGS: 15 18:17:13 -361.878038 0.1014 BFGS: 16 18:17:13 -361.883667 0.0405 BFGS: 17 18:17:14 -361.885430 0.0410 BFGS: 18 18:17:15 -361.889667 0.0869 BFGS: 19 18:17:15 -361.895954 0.1422 BFGS: 20 18:17:15 -361.903083 0.1497 BFGS: 21 18:17:16 -361.907238 0.0903 BFGS: 22 18:17:16 -361.908451 0.0271 BFGS: 23 18:17:17 -361.908629 0.0035 BFGS: 24 18:17:17 -361.908655 0.0017 BFGS: 25 18:17:17 -361.908659 0.0006 BFGS: 26 18:17:17 -361.908659 0.0002 BFGS: 27 18:17:18 -361.908659 0.0001 BFGS: 28 18:17:18 -361.908659 0.0000 BFGS: 29 18:17:18 -361.908659 0.0000 BFGS: 30 18:17:18 -361.908659 0.0000 BFGS: 31 18:17:19 -361.908659 0.0000 BFGS: 32 18:17:19 -361.908659 0.0000 BFGS: 33 18:17:19 -361.908659 0.0000 Minimization converged after 33 steps. Maximum force component: 5.103674204319048e-09 eV/Angstrom Maximum stress component: 7.75783752556899e-13 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 2.17554068e-49 2.17554068e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08040530e-01 1.08040530e-01 1.08040530e-01] [8.91959470e-01 8.91959470e-01 1.08040530e-01] [8.91959470e-01 1.08040530e-01 8.91959470e-01] [1.08040530e-01 8.91959470e-01 8.91959470e-01] [6.08040530e-01 6.08040530e-01 6.08040530e-01] [3.91959470e-01 3.91959470e-01 6.08040530e-01] [3.91959470e-01 6.08040530e-01 3.91959470e-01] [6.08040530e-01 3.91959470e-01 3.91959470e-01] [6.82246367e-02 6.82246367e-02 2.88572621e-01] [9.31775363e-01 9.31775363e-01 2.88572621e-01] [9.31775363e-01 6.82246367e-02 7.11427379e-01] [6.82246367e-02 9.31775363e-01 7.11427379e-01] [2.88572621e-01 6.82246367e-02 6.82246367e-02] [2.88572621e-01 9.31775363e-01 9.31775363e-01] [7.11427379e-01 9.31775363e-01 6.82246367e-02] [7.11427379e-01 6.82246367e-02 9.31775363e-01] [6.82246367e-02 2.88572621e-01 6.82246367e-02] [9.31775363e-01 2.88572621e-01 9.31775363e-01] [6.82246367e-02 7.11427379e-01 9.31775363e-01] [9.31775363e-01 7.11427379e-01 6.82246367e-02] [5.68224637e-01 5.68224637e-01 7.88572621e-01] [4.31775363e-01 4.31775363e-01 7.88572621e-01] [4.31775363e-01 5.68224637e-01 2.11427379e-01] [5.68224637e-01 4.31775363e-01 2.11427379e-01] [7.88572621e-01 5.68224637e-01 5.68224637e-01] [7.88572621e-01 4.31775363e-01 4.31775363e-01] [2.11427379e-01 4.31775363e-01 5.68224637e-01] [2.11427379e-01 5.68224637e-01 4.31775363e-01] [5.68224637e-01 7.88572621e-01 5.68224637e-01] [4.31775363e-01 7.88572621e-01 4.31775363e-01] [5.68224637e-01 2.11427379e-01 4.31775363e-01] [4.31775363e-01 2.11427379e-01 5.68224637e-01] [5.22832961e-01 8.68338559e-01 7.35982760e-01] [4.77167039e-01 1.31661441e-01 7.35982760e-01] [4.77167039e-01 8.68338559e-01 2.64017240e-01] [5.22832961e-01 1.31661441e-01 2.64017240e-01] [7.35982760e-01 5.22832961e-01 8.68338559e-01] [7.35982760e-01 4.77167039e-01 1.31661441e-01] [2.64017240e-01 4.77167039e-01 8.68338559e-01] [2.64017240e-01 5.22832961e-01 1.31661441e-01] [8.68338559e-01 7.35982760e-01 5.22832961e-01] [1.31661441e-01 7.35982760e-01 4.77167039e-01] [8.68338559e-01 2.64017240e-01 4.77167039e-01] [1.31661441e-01 2.64017240e-01 5.22832961e-01] [8.68338559e-01 5.22832961e-01 7.35982760e-01] [1.31661441e-01 4.77167039e-01 7.35982760e-01] [8.68338559e-01 4.77167039e-01 2.64017240e-01] [1.31661441e-01 5.22832961e-01 2.64017240e-01] [5.22832961e-01 7.35982760e-01 8.68338559e-01] [4.77167039e-01 7.35982760e-01 1.31661441e-01] [4.77167039e-01 2.64017240e-01 8.68338559e-01] [5.22832961e-01 2.64017240e-01 1.31661441e-01] [7.35982760e-01 8.68338559e-01 5.22832961e-01] [7.35982760e-01 1.31661441e-01 4.77167039e-01] [2.64017240e-01 8.68338559e-01 4.77167039e-01] [2.64017240e-01 1.31661441e-01 5.22832961e-01] [2.28329611e-02 3.68338559e-01 2.35982760e-01] [9.77167039e-01 6.31661441e-01 2.35982760e-01] [9.77167039e-01 3.68338559e-01 7.64017240e-01] [2.28329611e-02 6.31661441e-01 7.64017240e-01] [2.35982760e-01 2.28329611e-02 3.68338559e-01] [2.35982760e-01 9.77167039e-01 6.31661441e-01] [7.64017240e-01 9.77167039e-01 3.68338559e-01] [7.64017240e-01 2.28329611e-02 6.31661441e-01] [3.68338559e-01 2.35982760e-01 2.28329611e-02] [6.31661441e-01 2.35982760e-01 9.77167039e-01] [3.68338559e-01 7.64017240e-01 9.77167039e-01] [6.31661441e-01 7.64017240e-01 2.28329611e-02] [3.68338559e-01 2.28329611e-02 2.35982760e-01] [6.31661441e-01 9.77167039e-01 2.35982760e-01] [3.68338559e-01 9.77167039e-01 7.64017240e-01] [6.31661441e-01 2.28329611e-02 7.64017240e-01] [2.28329611e-02 2.35982760e-01 3.68338559e-01] [9.77167039e-01 2.35982760e-01 6.31661441e-01] [9.77167039e-01 7.64017240e-01 3.68338559e-01] [2.28329611e-02 7.64017240e-01 6.31661441e-01] [2.35982760e-01 3.68338559e-01 2.28329611e-02] [2.35982760e-01 6.31661441e-01 9.77167039e-01] [7.64017240e-01 3.68338559e-01 9.77167039e-01] [7.64017240e-01 6.31661441e-01 2.28329611e-02]] cellpar = Cell([[12.580371801581125, -2.5844995455466055e-32, 1.9479235313250682e-32], [-3.180081742864228e-32, 12.580371801581125, -5.748804202037849e-18], [-2.9701129766266574e-32, -5.748804202037614e-18, 12.580371801581125]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.20690730e-10 9.20690730e-10 9.20690730e-10] [-9.20690730e-10 -9.20690730e-10 9.20690730e-10] [-9.20690730e-10 9.20690730e-10 -9.20690730e-10] [ 9.20690730e-10 -9.20690730e-10 -9.20690730e-10] [ 9.20690730e-10 9.20690730e-10 9.20690730e-10] [-9.20690730e-10 -9.20690730e-10 9.20690730e-10] [-9.20690730e-10 9.20690730e-10 -9.20690730e-10] [ 9.20690730e-10 -9.20690730e-10 -9.20690730e-10] [-5.03131111e-09 -5.03131111e-09 -2.57066539e-09] [ 5.03131111e-09 5.03131111e-09 -2.57066539e-09] [ 5.03131111e-09 -5.03131111e-09 2.57066539e-09] [-5.03131111e-09 5.03131111e-09 2.57066539e-09] [-2.57066539e-09 -5.03131111e-09 -5.03131111e-09] [-2.57066539e-09 5.03131111e-09 5.03131111e-09] [ 2.57066539e-09 5.03131111e-09 -5.03131111e-09] [ 2.57066539e-09 -5.03131111e-09 5.03131111e-09] [-5.03131111e-09 -2.57066539e-09 -5.03131111e-09] [ 5.03131111e-09 -2.57066539e-09 5.03131111e-09] [-5.03131111e-09 2.57066539e-09 5.03131111e-09] [ 5.03131111e-09 2.57066539e-09 -5.03131111e-09] [-5.03131111e-09 -5.03131111e-09 -2.57066539e-09] [ 5.03131111e-09 5.03131111e-09 -2.57066539e-09] [ 5.03131111e-09 -5.03131111e-09 2.57066539e-09] [-5.03131111e-09 5.03131111e-09 2.57066539e-09] [-2.57066539e-09 -5.03131111e-09 -5.03131111e-09] [-2.57066539e-09 5.03131111e-09 5.03131111e-09] [ 2.57066539e-09 5.03131111e-09 -5.03131111e-09] [ 2.57066539e-09 -5.03131111e-09 5.03131111e-09] [-5.03131111e-09 -2.57066539e-09 -5.03131111e-09] [ 5.03131111e-09 -2.57066539e-09 5.03131111e-09] [-5.03131111e-09 2.57066539e-09 5.03131111e-09] [ 5.03131111e-09 2.57066539e-09 -5.03131111e-09] [ 6.51106761e-11 5.10367420e-09 1.05652086e-09] [-6.51106761e-11 -5.10367420e-09 1.05652086e-09] [-6.51106761e-11 5.10367420e-09 -1.05652086e-09] [ 6.51106761e-11 -5.10367420e-09 -1.05652086e-09] [ 1.05652086e-09 6.51106761e-11 5.10367420e-09] [ 1.05652086e-09 -6.51106761e-11 -5.10367420e-09] [-1.05652086e-09 -6.51106761e-11 5.10367420e-09] [-1.05652086e-09 6.51106761e-11 -5.10367420e-09] [ 5.10367420e-09 1.05652086e-09 6.51106761e-11] [-5.10367420e-09 1.05652086e-09 -6.51106761e-11] [ 5.10367420e-09 -1.05652086e-09 -6.51106761e-11] [-5.10367420e-09 -1.05652086e-09 6.51106761e-11] [ 5.10367420e-09 6.51106761e-11 1.05652086e-09] [-5.10367420e-09 -6.51106761e-11 1.05652086e-09] [ 5.10367420e-09 -6.51106761e-11 -1.05652086e-09] [-5.10367420e-09 6.51106761e-11 -1.05652086e-09] [ 6.51106761e-11 1.05652086e-09 5.10367420e-09] [-6.51106761e-11 1.05652086e-09 -5.10367420e-09] [-6.51106761e-11 -1.05652086e-09 5.10367420e-09] [ 6.51106761e-11 -1.05652086e-09 -5.10367420e-09] [ 1.05652086e-09 5.10367420e-09 6.51106761e-11] [ 1.05652086e-09 -5.10367420e-09 -6.51106761e-11] [-1.05652086e-09 5.10367420e-09 -6.51106761e-11] [-1.05652086e-09 -5.10367420e-09 6.51106761e-11] [ 6.51106761e-11 5.10367420e-09 1.05652086e-09] [-6.51106761e-11 -5.10367420e-09 1.05652086e-09] [-6.51106761e-11 5.10367420e-09 -1.05652086e-09] [ 6.51106761e-11 -5.10367420e-09 -1.05652086e-09] [ 1.05652086e-09 6.51106761e-11 5.10367420e-09] [ 1.05652086e-09 -6.51106761e-11 -5.10367420e-09] [-1.05652086e-09 -6.51106761e-11 5.10367420e-09] [-1.05652086e-09 6.51106761e-11 -5.10367420e-09] [ 5.10367420e-09 1.05652086e-09 6.51106761e-11] [-5.10367420e-09 1.05652086e-09 -6.51106761e-11] [ 5.10367420e-09 -1.05652086e-09 -6.51106761e-11] [-5.10367420e-09 -1.05652086e-09 6.51106761e-11] [ 5.10367420e-09 6.51106761e-11 1.05652086e-09] [-5.10367420e-09 -6.51106761e-11 1.05652086e-09] [ 5.10367420e-09 -6.51106761e-11 -1.05652086e-09] [-5.10367420e-09 6.51106761e-11 -1.05652086e-09] [ 6.51106761e-11 1.05652086e-09 5.10367420e-09] [-6.51106761e-11 1.05652086e-09 -5.10367420e-09] [-6.51106761e-11 -1.05652086e-09 5.10367420e-09] [ 6.51106761e-11 -1.05652086e-09 -5.10367420e-09] [ 1.05652086e-09 5.10367420e-09 6.51106761e-11] [ 1.05652086e-09 -5.10367420e-09 -6.51106761e-11] [-1.05652086e-09 5.10367420e-09 -6.51106761e-11] [-1.05652086e-09 -5.10367420e-09 6.51106761e-11]] stress = [ 7.75783753e-13 7.75783753e-13 7.75783753e-13 -1.03282324e-29 2.23224957e-61 -3.77684719e-61] energy per atom = -4.413520236952942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0