element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:17:26 -71.848290 0.5692 BFGS: 1 16:17:26 -71.873951 0.5775 BFGS: 2 16:17:26 -71.926432 0.5921 BFGS: 3 16:17:26 -71.939339 0.5795 BFGS: 4 16:17:26 -71.977829 0.5320 BFGS: 5 16:17:26 -72.012090 0.4797 BFGS: 6 16:17:26 -72.041291 0.4257 BFGS: 7 16:17:26 -72.065526 0.3723 BFGS: 8 16:17:26 -72.083747 0.2716 BFGS: 9 16:17:26 -72.096236 0.1615 BFGS: 10 16:17:26 -72.105074 0.1697 BFGS: 11 16:17:26 -72.112619 0.1223 BFGS: 12 16:17:26 -72.116964 0.1286 BFGS: 13 16:17:26 -72.119394 0.1339 BFGS: 14 16:17:26 -72.121742 0.1359 BFGS: 15 16:17:26 -72.124461 0.1304 BFGS: 16 16:17:26 -72.126823 0.1156 BFGS: 17 16:17:26 -72.128468 0.0977 BFGS: 18 16:17:26 -72.129939 0.0792 BFGS: 19 16:17:26 -72.131989 0.1143 BFGS: 20 16:17:26 -72.134724 0.1400 BFGS: 21 16:17:26 -72.137209 0.1119 BFGS: 22 16:17:26 -72.138596 0.0602 BFGS: 23 16:17:26 -72.139247 0.0481 BFGS: 24 16:17:26 -72.139673 0.0307 BFGS: 25 16:17:26 -72.139974 0.0294 BFGS: 26 16:17:26 -72.140120 0.0292 BFGS: 27 16:17:26 -72.140191 0.0290 BFGS: 28 16:17:26 -72.140259 0.0284 BFGS: 29 16:17:26 -72.140372 0.0276 BFGS: 30 16:17:26 -72.140569 0.0287 BFGS: 31 16:17:26 -72.140874 0.0382 BFGS: 32 16:17:26 -72.141214 0.0397 BFGS: 33 16:17:26 -72.141434 0.0247 BFGS: 34 16:17:26 -72.141510 0.0119 BFGS: 35 16:17:26 -72.141532 0.0110 BFGS: 36 16:17:26 -72.141545 0.0106 BFGS: 37 16:17:26 -72.141557 0.0108 BFGS: 38 16:17:26 -72.141570 0.0110 BFGS: 39 16:17:26 -72.141593 0.0125 BFGS: 40 16:17:26 -72.141636 0.0181 BFGS: 41 16:17:26 -72.141702 0.0205 BFGS: 42 16:17:26 -72.141769 0.0150 BFGS: 43 16:17:26 -72.141800 0.0054 BFGS: 44 16:17:26 -72.141805 0.0017 BFGS: 45 16:17:26 -72.141806 0.0010 BFGS: 46 16:17:26 -72.141806 0.0007 BFGS: 47 16:17:26 -72.141806 0.0004 BFGS: 48 16:17:26 -72.141806 0.0002 BFGS: 49 16:17:26 -72.141806 0.0001 BFGS: 50 16:17:26 -72.141806 0.0001 BFGS: 51 16:17:26 -72.141806 0.0000 BFGS: 52 16:17:26 -72.141806 0.0000 BFGS: 53 16:17:26 -72.141806 0.0000 BFGS: 54 16:17:26 -72.141806 0.0000 BFGS: 55 16:17:26 -72.141806 0.0000 BFGS: 56 16:17:26 -72.141806 0.0000 Minimization converged after 56 steps. Maximum force component: 5.869497282052684e-09 eV/Angstrom Maximum stress component: 8.186552798611115e-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'] basis = [[9.46160375e-01 2.78730711e-33 8.71110683e-01] [5.38396248e-02 9.95466823e-35 1.28889317e-01] [4.46160375e-01 5.00000000e-01 8.71110683e-01] [5.53839625e-01 5.00000000e-01 1.28889317e-01] [4.40447394e-01 0.00000000e+00 6.56133715e-01] [5.59552606e-01 1.99093365e-34 3.43866285e-01] [9.40447394e-01 5.00000000e-01 6.56133715e-01] [5.95526055e-02 5.00000000e-01 3.43866285e-01] [7.87542966e-01 3.23526718e-34 4.59437839e-02] [2.12457034e-01 1.59274692e-33 9.54056216e-01] [2.87542966e-01 5.00000000e-01 4.59437839e-02] [7.12457034e-01 5.00000000e-01 9.54056216e-01] [2.73270370e-01 9.95466823e-34 5.84513727e-01] [7.26729630e-01 0.00000000e+00 4.15486273e-01] [7.73270370e-01 5.00000000e-01 5.84513727e-01] [2.26729630e-01 5.00000000e-01 4.15486273e-01]] cellpar = Cell([[13.811065256825339, -7.211928235871729e-18, 0.10136280403071478], [-2.0839136909660783e-18, 3.8694005654261914, 5.198224047408954e-18], [0.7994036579506337, 7.961091572973196e-18, 6.095672430424726]]) forces = [[ 1.56629466e-09 -7.88363000e-27 -5.12412621e-09] [-1.56629466e-09 7.88363000e-27 5.12412621e-09] [ 1.56629466e-09 -7.88363000e-27 -5.12412621e-09] [-1.56629466e-09 7.88363000e-27 5.12412621e-09] [-1.56839143e-09 8.91024885e-27 5.86949728e-09] [ 1.56839143e-09 -8.91024885e-27 -5.86949728e-09] [-1.56839143e-09 8.91024885e-27 5.86949728e-09] [ 1.56839143e-09 -8.91024885e-27 -5.86949728e-09] [-8.60719290e-10 -6.03337698e-29 -3.76848883e-10] [ 8.60719290e-10 6.03337698e-29 3.76848883e-10] [-8.60719290e-10 -6.03337698e-29 -3.76848883e-10] [ 8.60719290e-10 6.03337698e-29 3.76848883e-10] [ 3.58710898e-09 -3.61039194e-27 -1.23637296e-09] [-3.58710898e-09 3.61039194e-27 1.23637296e-09] [ 3.58710898e-09 -3.61039194e-27 -1.23637296e-09] [-3.58710898e-09 3.61039194e-27 1.23637296e-09]] stress = [-3.80971956e-11 8.18655280e-11 -3.11502172e-11 -1.71969051e-29 -3.17274050e-11 -2.43172602e-29] energy per atom = -4.508862892009183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0